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Sample records for mixed valence state

  1. Valence and sea quark mixing in meson states

    Institute of Scientific and Technical Information of China (English)

    WangZi-Xing; SongHong-Qiu; 等

    1997-01-01

    A meson model with qq and (qq)2 mixing has been developed.The 0- meson state has been studied within this model space.Considerable qq and (qq)2 mixing has been found.The first excited state is in the energy range-1.5GeV,This state may be relevant to the new discovered exotic meson states.

  2. Synthesis of a mixed valence state Ce-MOF as an oxidase mimetic for the colorimetric detection of biothiols.

    Science.gov (United States)

    Xiong, Yuhao; Chen, Siheng; Ye, Fanggui; Su, Lingjing; Zhang, Cong; Shen, Shufen; Zhao, Shulin

    2015-03-18

    We demonstrate a facile and rapid in situ partial oxidation synthetic strategy for the fabrication of a mixed valence state Ce-MOF (MVCM) which exhibits intrinsic oxidase-like activity. Furthermore, on the basis of the excellent catalytic activity of the MCVM, a colorimetric approach for the high-throughput detection of biothiols in serum samples was established.

  3. P-T PHASE DIAGRAM AND GOLD VALENCE STATE OF NEW GOLD MIXED-VALENCE COMPLEXES, Cs2[AuIX2][AuIIIY4](X, Y = Cl, Br, I; X ¹ Y

    Directory of Open Access Journals (Sweden)

    K. Ikeda

    2004-12-01

    Full Text Available Cs2[AuIX2][AuIIIX4](X = Cl, Br, and I is well known for the perovskite-type gold mixed-valence system. This system undergoes pressure-induced and photo-induced Au valence transition from the mixed valence state of AuI,III to the single valence state of AuII. Recently, we have succeeded in synthesizing new gold mixed-valence complexes having perovskite-type structure, Cs2[AuIX2][AuIIIY4](X, Y = halogen, X ¹ Y, in organic solvent by using a new method. This hetero-halogen bridged gold mixed-valence system was confirmed by means of Raman spectroscopy. From the analysis of 197Au Mössbauer spectra, it was elucidated that the charge transfer interaction between AuI(5dx2-y2 and AuIII(5dx2-y2in the a-b plane becomes dominant for the AuI-AuIII interaction in Cs2[AuIX2][AuIIIY4] (X, Y = Cl, Br, and I in the order of X = Cl < Br < I, where Y is fixed. In order to elucidate the Au valence transition for Cs2[AuIX2][AuIIIY4], we have investigated the X-ray diffraction and Raman spectra under high pressure. Moreover, we have synthesized TlAuX3(X = Cl and Br having cubic perovskite structure and highly conducting behavior. The Au valence state in TlAuX3 is considered to be AuII at ambient pressure.

  4. The mixed-valence state of Ce in the hexagonal CeNi sub 4 B compound

    CERN Document Server

    Tolinski, T; Pugaczowa-Michalska, M; Chelkowska, G

    2003-01-01

    Measurements of the magnetic susceptibility chi, x-ray photoemission spectra (XPS), electrical resistivity rho and electronic structure calculations for CeNi sub 4 B are reported. In the paramagnetic region, CeNi sub 4 B follows the Curie-Weiss law with mu sub e sub f sub f = 0.52 mu sub B /fu and theta -10.7 K. The effective magnetic moment is lower than the free Ce sup 3 sup + -ion value. The Ce(3d) XPS spectra have confirmed the mixed-valence state of Ce ions in CeNi sub 4 B. The f occupancy, n sub f , and the coupling DELTA between the f level and the conduction states were derived to be about 0.83 and 85 meV, respectively. Both susceptibility data and XPS spectra show that Ce ions in CeNi sub 4 B are in the intermediate-valence state. At low temperatures (below 12 K), the magnetic contribution to the electrical resistivity reveals a logarithmic slope characteristic of Kondo-like systems.

  5. Stark spectroscopy of mixed-valence systems.

    Science.gov (United States)

    Silverman, Lisa N; Kanchanawong, Pakorn; Treynor, Thomas P; Boxer, Steven G

    2008-01-13

    Many mixed-valence systems involve two or more states with different electric dipole moments whose magnitudes depend upon the charge transfer distance and the degree of delocalization; these systems can be interconverted by excitation of an intervalence charge transfer transition. Stark spectroscopy involves the interaction between the change in dipole moment of a transition and an electric field, so the Stark spectra of mixed-valence systems are expected to provide quantitative information on the degree of delocalization. In limiting cases, a classical Stark analysis can be used, but in intermediate cases the analysis is much more complex because the field affects not only the band position but also the intrinsic bandshape. Such non-classical Stark effects lead to widely different bandshapes. Several examples of both classes are discussed. Because electric fields are applied to immobilized samples, complications arise from inhomogeneous broadening, along with other effects that limit our ability to extract unique parameters in some cases. In the case of the radical cation of the special pair in photosynthetic reaction centres, where the mixed-valence system is in a very complex but structurally well-defined environment, a detailed analysis can be performed.

  6. Structural and Electronic Properties of Polyoxovanadoborates Containing the [V12B18O60] Core in Different Mixed Valence States

    Directory of Open Access Journals (Sweden)

    Patricio Hermosilla-Ibáñez

    2015-07-01

    Full Text Available This review summarizes all published data until April 2015 related to crystalline lattices formed by the [V12B18O60] core, which generates polyanionic clusters with different degrees of protonation and mixed-valence ratios. The negative charge of this cluster is counterbalanced by different cations such as protonated amines, hydronium, and alkaline, and transition metal ions. The cluster is shown to form extended 1D, 2D, or 3D frameworks by forming covalent bonds or presenting hydrogen bond interactions with the present secondary cations. These cations have little influence on the solid state reflectance UV-visible spectra of the polyanionic cluster, but are shown to modify the FT-IR spectra and the magnetic behavior of the different reported species.

  7. Luminescent Gold Nanoparticles with Mixed Valence States Generated from Dissociation of Polymeric Au (I) Thiolates

    OpenAIRE

    Zhou, Chen; Sun, Ce; Yu, Mengxiao; Qin, Yanping; Wang, Jinguo; Kim, Moon; Zheng, Jie

    2010-01-01

    Dissociation process of glutathione-gold(I) polymers in aqueous solution resulted in the formation of a class of ~2 nm gold nanoparticles. Different from the same sized but NaBH4 reduced gold nanoparticles, these nanoparticles exhibit strong luminescence but no surface plasmon absorption. Luminescence lifetimes of the nanoparticles were found strongly dependent on excitation wavelengths, and singlet and triplet excited states involving the emission were found degenerate in energy. X-ray photo...

  8. Hybrid Langmuir and Langmuir-Blodgett films of a viologen derivative and TCNQ in a mixed valence state: preparation route and characterization

    Science.gov (United States)

    Martín, Santiago; Cea, Pilar; Lafuente, Carlos; Royo, Félix M.; López, María. C.

    2004-08-01

    Hybrid Langmuir and Langmuir-Blodgett (LB) films containing two moieties of great chemical and electrochemical interest, namely a viologen derivative and tetracyanoquinodimethane (TCNQ) in a mixed valence state, were fabricated. To do so, positively ionized monolayers of 1,1 '-dioctadecyl 4,4 '-bipyridilium were prepared onto aqueous solutions of tetracyanoquinodimethane in a mixed valence state. Surface pressure vs. area ( π- A), surface potential vs. area (Δ V- A), and Brewster angle microscope (BAM) images were recorded and interpreted in terms of molecular interactions as well as the incorporation of the hydrophobic anions into the monolayer. After a comprehensive study, a 10 -6 M TCNQ aqueous solution was chosen as the best one to build hybrid LB films. Thus, the floating films were transferred onto solid substrates that were characterized using several techniques including ultraviolet-visible (UV-vis), infrared (IR), scanning electron microscopy (SEM), and atomic force microscopy (AFM) proving the incorporation of the TCNQ onto the film. These films show a good optical conductivity as well as a high degree of order and layers with a constant architecture.

  9. Bond valence at mixed occupancy sites. I. Regular polyhedra.

    Science.gov (United States)

    Bosi, Ferdinando

    2014-10-01

    Bond valence sum calculations at mixed occupancy sites show the occurrence of systematic errors leading to apparent violations of the Valence Sum Rule (bond valence theory) in regular and unstrained bonding environments. The systematic deviation of the bond valence from the expected value is observed in the long-range structure, and is discussed from geometric and algebraic viewpoints. In the valence-length diagram, such a deviation arises from discrepancies between the intersection points of the long-range bond valences and the theoretical bond valences with the valence-length curves of involved cations. Three factors cause systematic errors in the bond valences: difference in atomic valences, bond valence parameters Ri (the length of a bond of unit valence) and bond valence parameters bi (the bond softness) between the involved cations over the same crystallographic site. One important consequence strictly related to the systematic errors is that they lead to erroneous bond strain values for mixed occupancy sites indicating underbonding or overbonding that actually does not exist.

  10. Development of Remote Plutonium Valence State Analyzer

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    <正>In the Purex process of spent fuel reprocessing, the separation of uranium and plutonium depends on the capability extracting state plutonium ions with various valence by TBP. The separate degree of

  11. Analysis of the excitation profiles of Raman bands of linear-chain mixed-valence complexes. The geometry of [Pt(en) 2][Pt(en) 2Br 2]Br 4 in the intervalence state

    Science.gov (United States)

    Clark, Robin J. H.; Dines, Trevor J.

    1991-10-01

    Calculations of the resonance Raman excitation profiles for the ν 1 band and its overtones have been performed for the linear- chain mixed-valence platinum complex [Pt(en) 2Br 2]Br 4. It is found that the Pt IV length increases by 0.075 Å in the intervalence state. A satisfactory fit to the excitation profiles requires the inclusion of a second excited state at 16500 cm -1, which we have assigned to Br→Pt IV charge transfer.

  12. Separation of valence states in thin films with mixed V{sub 2}O{sub 5} and V{sub 7}O{sub 16} phases

    Energy Technology Data Exchange (ETDEWEB)

    Huotari, J., E-mail: jonihuot@ee.oulu.fi [Faculty of Information Technology and Electrical Engineering, University of Oulu, P.O. Box 4500, FI-90014 Oulu (Finland); Cao, W. [Research Centre for Molecular Materials, University of Oulu, P.O. Box 3000, FI-90014 Oulu (Finland); Niu, Y. [MAX-lab, Lund University, SE-221 00 Lund (Sweden); Lappalainen, J.; Puustinen, J. [Faculty of Information Technology and Electrical Engineering, University of Oulu, P.O. Box 4500, FI-90014 Oulu (Finland); Pankratov, V. [Research Centre for Molecular Materials, University of Oulu, P.O. Box 3000, FI-90014 Oulu (Finland); Lloyd Spetz, A. [Faculty of Information Technology and Electrical Engineering, University of Oulu, P.O. Box 4500, FI-90014 Oulu (Finland); Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden); Huttula, M. [Research Centre for Molecular Materials, University of Oulu, P.O. Box 3000, FI-90014 Oulu (Finland)

    2016-08-15

    Highlights: • Films have different XPS and NEXAFS spectra depending on the crystal structure. • Difference in oxygen vacancy concentration between the different films is identified. • Connection between high gas sensitivity and surface state of the films is revealed. - Abstract: Among the other applications, vanadium oxide thin films are considered to be excellent candidates for gas sensing. To understand the origins of the sensing capability, we carried out X-ray photoelectron and X-ray absorption spectroscopy measurements to determinate the surface valence states of thin films with mixed V{sub 7}O{sub 16} and V{sub 2}O{sub 5} compounds. Thin films were fabricated by pulsed laser deposition, and the crystal structure and symmetry of the deposited films was studied using grazing incidence X-ray diffraction and Raman spectroscopy. These results together with X-ray photoelectron and absorption spectra showed that the thin-film crystal structures varied between orthorhombic V{sub 2}O{sub 5} phase and another phase of triclinic V{sub 7}O{sub 16}. X-ray photoelectron spectroscopy was used to quantitatively confirm the high amount of V{sup 4+} ions on surfaces of the films, especially of films with V{sub 7}O{sub 16} phase present. This result was confirmed in the quantitative analysis of the V2p near-edge X-ray absorption spectra. Through the observed electronic structures, it was found that in addition to unique crystal structure and morphology, the enhanced gas sensitivity of these layers is attributed to the increase in the amount of surface oxygen vacancies.

  13. Neutron scattering studies of mixed-valence semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Mignot, J.M. [Laboratoire Leon Brillouin (LLB) - Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France); Alekseev, P.A. [Kurchatov Institute, Moscow (Russian Federation)

    1994-12-31

    Neutron scattering experiments on the mixed-valence (MV) compounds SmB{sub 6} are reported. The inelastic magnetic response of SmB{sub 6} at T = 2 K, measured on a double-isotope single crystal,displays a strongly damped peak at 35 meV corresponding to the inter multiplet transition of Sm{sup 2+}. At lower energies ( h.{omega} {approx_equal} 14 meV), a narrow magnetic excitation is observed, with remarkable scattering-vector and temperature dependences of its intensity. This novel feature is discussed in terms of recent theoretical works describing the formation of an anisotropic local bound state in semiconducting MV materials. If the average samarium valence is decreased by substituting La for Sm, a peak is found to appear at high energies. The elastic magnetic form factor of SmB{sub 6} was determined using polarised neutrons and no significant difference is observed in its Q-dependence with respect to that of pure divalent samarium. This surprising behaviour is constant with previous measurements on the gold (high-pressure) phase of SmS. The above results are compared to those already reported for other MV materials. In particular existing information for TmSe is supplemented by recent inelastic scattering measurements carried out on a large stoichiometric single crystal. (author). 44 refs., 7 figs.

  14. Localized and mixed valence state of Ce 4 f in superconducting and ferromagnetic CeO1 -xFxBiS2 revealed by x-ray absorption and photoemission spectroscopy

    Science.gov (United States)

    Sugimoto, T.; Ootsuki, D.; Paris, E.; Iadecola, A.; Salome, M.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Asano, T.; Higashinaka, R.; Matsuda, T. D.; Aoki, Y.; Saini, N. L.; Mizokawa, T.

    2016-08-01

    We have performed Ce L3-edge x-ray absorption spectroscopy (XAS) and Ce 4 d -4 f resonant photoemission spectroscopy (PES) on single crystals of CeO1 -xFxBiS2 for x =0.0 and 0.5 in order to investigate the Ce 4 f electronic states. In Ce L3-edge XAS, a mixed valence of Ce was found in the x =0.0 sample, and F doping suppressed it, which is consistent with the results on polycrystalline samples. As for resonant PES, we found that the Ce 4 f electrons in both x =0.0 and 0.5 systems respectively formed a flat band at 1.0 and 1.4 eV below the Fermi level and there was no contribution to the Fermi surfaces. Interestingly, Ce valence in CeOBiS2 deviates from Ce3 + even though Ce 4 f electrons are localized, indicating the Ce valence is not in a typical valence fluctuation regime. We assume that localized Ce 4 f in CeOBiS2 is mixed with unoccupied Bi 6 pz , which is consistent with a previous local structural study. Based on the analysis of the Ce L3-edge XAS spectra using Anderson's impurity model calculation, we found that the transfer integral becomes smaller, increasing the number of Ce 4 f electrons upon the F substitution for O.

  15. Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

    DEFF Research Database (Denmark)

    Shapiro, S. M.; Bjerrum Møller, Hans; Axe, J. D.

    1978-01-01

    Neutron scattering measurements are reported on the mixed valence compounds Ce//1// minus //xTh//x and TmSe. The chi double prime (Q, omega ) as derived from the inelastic spectra of Ce//0//. //7//4Th//0//. //2//6 shows a peak in the gamma phase near 20. 0 meV and shifts abruptly to greater than 70...

  16. Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Alam, Aftab [Ames Laboratory; Johnson, Duane D. [Ames Laboratory

    2014-06-01

    Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an “alloy” problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state near the spectroscopic value of νs=3.53. Ce valency in compounds depends on its steric volume and local chemistry. For La doping, Ce valency shifts towards γ-like Ce3+, as expected from steric volume; for Co doping, valency depends on local Ce-site chemistry and steric volume. Our approach captures the key origins of anomalous valency and site-preference chemistry in complex compounds.

  17. Stabilization of Th 3+ ions into mixed-valence thorium fluoride

    Science.gov (United States)

    Dubois, Marc; Dieudonné, Belto; Mesbah, Adel; Bonnet, Pierre; El-Ghozzi, Malika; Renaudin, Guillaume; Avignant, Daniel

    2011-01-01

    The unusual oxidation state +3 of the thorium has been stabilized into a lithium containing non-stoichiometric mixed-valence (III/IV) thorium fluorinated phase with formula Li 2+ xTh 12F 50 (0afore mentioned single phase may be considered as an insertion compound. The Li + insertion is accompanied by the simultaneous reduction of a part of the Th 4+ ions, resulting in a mixed-valence III/IV thorium fluoride. The electrochemical insertion of Li + ions into the open channels of the host matrix has been carried out at 60 °C, using an alkylcarbonate PC-LiClO 4 1 M electrolyte. The Li + and Th 3+ contents, both in the starting composition and the Li + inserted ones, were investigated by high resolution solid state 7Li NMR and EPR, respectively.

  18. Epitaxial growth and electronic properties of mixed valence YbAl3 thin films

    Science.gov (United States)

    Chatterjee, Shouvik; Sung, Suk Hyun; Baek, David J.; Kourkoutis, Lena F.; Schlom, Darrell G.; Shen, Kyle M.

    2016-07-01

    We report the growth of thin films of the mixed valence compound YbAl3 on MgO using molecular-beam epitaxy. Employing an aluminum buffer layer, epitaxial (001) films can be grown with sub-nm surface roughness. Using x-ray diffraction, in situ low-energy electron diffraction, and aberration-corrected scanning transmission electron microscopy, we establish that the films are ordered in the bulk as well as at the surface. Our films show a coherence temperature of 37 K, comparable to that reported for bulk single crystals. Photoelectron spectroscopy reveals contributions from both f13 and f12 final states establishing that YbAl3 is a mixed valence compound and shows the presence of a Kondo Resonance peak near the Fermi-level.

  19. Self-doping of molecular quantum-dot cellular automata: mixed valence zwitterions.

    Science.gov (United States)

    Lu, Yuhui; Lent, Craig

    2011-09-07

    Molecular quantum-dot cellular automata (QCA) is a promising paradigm for realizing molecular electronics. In molecular QCA, binary information is encoded in the distribution of intramolecular charge, and Coulomb interactions between neighboring molecules combine to create long-range correlations in charge distribution that can be exploited for signal transfer and computation. Appropriate mixed-valence species are promising candidates for single-molecule device operation. A complication arises because many mixed-valence compounds are ions and the associated counterions can potentially disrupt the correct flow of information through the circuit. We suggest a self-doping mechanism which incorporates the counterion covalently into the structure of a neutral molecular cell, thus producing a zwitterionic mixed-valence complex. The counterion is located at the geometrical center of the QCA molecule and bound to the working dots via covalent bonds, thus avoiding counterion effects that bias the system toward one binary information state or the other. We investigate the feasibility of using multiply charged anion (MCA) boron clusters, specifically closo-borate dianion, as building blocks. A first principle calculation shows that neutral, bistable, and switchable QCA molecules are possible. The self-doping mechanism is confirmed by molecular orbital analysis, which shows that MCA counterions can be stabilized by the electrostatic interaction between negatively charged counterions and positively charged working dots. This journal is © the Owner Societies 2011

  20. NATO Advanced Study Institute on Mixed-Valence Compounds : Theory and Applications in Chemistry, Physics, Geology, and Biology

    CERN Document Server

    1980-01-01

    It has been a decade since two seminal reviews demonstrated that mixed-valence compounds share many unique and fascinating features. The insight pro­ vided by those early works has promoted a great deal of both experimental and theoretical study. As a result of extensive efforts, our understanding of the bonding and properties of mixed-valence compounds has advanced substantially. There has been no compre­ hensive treatment of mixed-valence compounds since 1967, and the meeting convened at Oxford in September, 1979, provided a unique opportunity to examine the subject and its many ramifications. Mixed-valence compounds play an important role in many fields. Although the major impact of the subject has been in chemistry, its importance has become increasingly clear in solid state physics, geology, and biology. Extensive interest and effort in the field of molecular metals has demonstrated that mixed-valency is a prerequisite for high elec­ trical conductivity. The intense colors of many minerals have been s...

  1. (I,0) Mixed-valence state of a diiron complex with pertinence to the [FeFe]-hydrogenase active site: an IR, EPR, and computational study.

    Science.gov (United States)

    Singh, Pradyumna S; Rudbeck, Hans Christian; Huang, Ping; Ezzaher, Salah; Eriksson, Lars; Stein, Matthias; Ott, Sascha; Lomoth, Reiner

    2009-12-01

    Biphenyl-2,2'-dithiolate (bpdt) bridged Fe(2)(bpdt)(CO)(6) (1) undergoes two sequential electrochemically quasi-reversible reductions. The one-electron reduction product 1(-) is unusually stable against irreversible structural changes and could be characterized by IR and EPR spectroscopy supported by computational methods. Reduction to the (I,0) state does not trigger bridging coordination of CO but partial deligation of the dithiolate in 1(-) that ultimately forms a diamagnetic dimerization product.

  2. Photoinduced mixed valency in zinc porphyrin dimer of triruthenium cluster dyads.

    Science.gov (United States)

    Henderson, Jane; Kubiak, Clifford P

    2014-10-20

    The preparation, electrochemistry, and spectroscopic characterization of three new species, (ZnTPPpy)Ru3O(OAc)6(CO)-pz-Ru3O(OAc)6(CO)L, where ZnTPPpy = zinc(II) 5-(4-pyridyl)-10,15,20-triphenylporphyin, L = pyridyl ligand, and pz = pyrazine, are reported. These porphyrin-coordinated Ru3O–BL–Ru3O (BL = bridging ligand) dyads are capable of undergoing intramolecular electron transfer from the photoexcited Zn porphyrin to Ru3O donor–bridge–acceptor dimer systems. Seven reversible redox processes are observed in the cyclic voltammograms of the newly synthesized dyads, showing no significant electrochemical interaction between the redox active porphyrin and the pyrazine-bridged ruthenium dimer of Ru3O trimers. From the electrochemical behavior of the dyads, large comproportionation constants (Kc = 6.0 × 10(7) for L = dmap) were calculated from the reduction potentials of the Ru(III)Ru(III)Ru(II) clusters, indicating a stable mixed-valence state. Electronic absorption spectra of the singly reduced mixed-valence species show two intervalence charge transfer (IVCT) bands assigned within the Brunschwig–Creutz–Sutin semiclassical three-state model as metal-to-bridge and metal-to-metal in character. The progression from most to least delocalized mixed-valence dimer ions, as determined by the divergence of the IVCT bands and in agreement with electrochemical data, follows the order of L = 4-dimethylaminopyridine (dmap) > pyridine (py) > 4-cyanopyridine (cpy). These systems show dynamic coalescence of the infrared spectra in the ν(CO) region of the singly reduced state. This sets the time scale of electron exchange at dimer is predicted to be thermodynamically favorable, with ΔGFET(0) ranging from −0.54 eV for L = dmap to −0.62 eV for L = cpy. Observation of IVCT band growth under continual photolysis (λexc = 568 nm) confirms a phototriggered intramolecular electron transfer process resulting in a strongly coupled singly reduced mixed-valence species.

  3. Valence-delocalization of the mixed-valence oxo-centered trinuclear iron propionates [Fe{2/III}FeIIO(C2H5CO2)6(py)3] npy; n=0, 1.5

    Science.gov (United States)

    Nakamoto, Tadahiro; Katada, Motomi; Kawata, Satoshi; Kitagawa, Susumu; Sano, Hirotoshi; Konno, Michiko

    1994-12-01

    Mixed-valence trinuclear iron propionates [Fe{2/III}FeIIO(C2H5CO2)6(py)3]npy, where n=0, 1.5, were synthesized and the structure of the pyridine-solvated complex was determined by single-crystal X-ray diffraction. Mössbauer spectra of the solvated propionate complex showed a temperature-dependent mixed-valence state related to phase transitions, reaching an almost delocalized valence state at room temperature. On the other hand, the non-solvated propionate showed a remarkable change of the spectral shape related to a phase transition, remaining in a localized valence state at higher temperatures up to room temperature.

  4. Overlap valence quarks on a twisted mass sea. A case study for mixed action lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Cichy, Krzysztof [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Poznan Univ. (Poland). Faculty of Physics; Drach, Vincent; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Garcia-Ramos, Elena [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany); Herdoiza, Gregorio [UAM/CSIC Univ. Autonoma de Madrid (Spain). Dept. de Fisica Teorica; UAM/CSIC Univ. Autonoma de Madrid (Spain). Inst. de Fisica Teorica; Collaboration: European Twisted Mass Collaboration

    2012-11-15

    We discuss a Lattice QCD mixed action investigation employing Wilson maximally twisted mass sea and overlap valence fermions. Using four values of the lattice spacing, we demonstrate that the overlap Dirac operator assumes a point-like locality in the continuum limit. We also show that by adopting suitable matching conditions for the sea and valence theories a consistent continuum limit for the pion decay constant and light baryon masses can be obtained. Finally, we confront results for sea-valence mixed meson masses and the valence scalar correlator with corresponding expressions of chiral perturbation theory. This allows us to extract low energy constants of mixed action chiral perturbation which characterize the strength of unitarity violations in our mixed action setup.

  5. Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds.

    Science.gov (United States)

    Yang, Lei; Powell, Douglas R; Klein, Eric L; Grohmann, Andreas; Houser, Robert P

    2007-08-20

    Two mixed-valence copper complexes were synthesized with ligands N-(2-pyridylmethyl)acetamide (Hpmac) and N,N'-(2-methyl-2-pyridylpropan-1,3-diyl)bis(acetamide) (H2pp(ac)2). Dimer [Cu2(pmac)2]OTf and trimer [Cu3(pp(ac)2)2].NaOTf both contain fully delocalized, mixed-valence Cu(1.5)Cu(1.5) moieties.

  6. Mixed-Valence Porphyrin π-Cation Radical Derivatives: Electrochemical Investigations.

    Science.gov (United States)

    Scheidt, W Robert; Buentello, Kristin E; Ehlinger, Noelle; Cinquantini, Arnaldo; Fontani, Marco; Laschi, Franco

    2008-05-05

    The electrochemistry of [Cu(OEP)] and [Ni(OEP)] are compared with the mixed-valence π-cations [Cu(OEP•/2)]2+and[Ni(OEP•/2)]2+. These electrochemical studies, carried out with cyclic voltametry and hydrodynamic voltametry, show that the mixed valence π-cations have distinct electrochemical properties, although the differences between the [M(OEP)](+/0) and [M(OEP•/2)]2+/0 processes are subtle.

  7. Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations.

    Science.gov (United States)

    Monari, Antonio; Evangelisti, Stefano; Leininger, Thierry

    2010-09-28

    Phtalocyanine compounds deserved a considerable interest in recent times, particularly because of their possible use in the field of nanoelectronics. In particular, the charge mobility (of both electrons and holes) in phtalocyanine stacked arrangements has been recently extensively investigated. The present work focuses on the study of the hole-transfer mechanism between two phtalocyanine monomers. For an interdisk distance larger than 4.5 bohrs, the eclipsed dimer exhibits a mixed-valence behavior, with a saddle point transition state separating two equivalent minima. This behavior, however, is strongly dependent on the relative angle between the disks. In particular, the mixed-valence character of the compound is strongly enhanced for arrangements that are far from the eclipsed geometry. Moreover, for values of the angle close to π/8 and 3π/8, the ground and excited transition states have exactly the same energy, thus implying the presence of a conical intersection. These results can have deep implication in the charge transfer along phtalocyanine chains.

  8. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.

    Science.gov (United States)

    Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter

    2009-06-21

    Quantum dynamical calculations are reported for the zero point energy, several low-lying vibrational states, and the infrared spectrum of the H(5)O(2)(+) cation. The calculations are performed by the multiconfiguration time-dependent Hartree (MCTDH) method. A new vector parametrization based on a mixed Jacobi-valence description of the system is presented. With this parametrization the potential energy surface coupling is reduced with respect to a full Jacobi description, providing a better convergence of the n-mode representation of the potential. However, new coupling terms appear in the kinetic energy operator. These terms are derived and discussed. A mode-combination scheme based on six combined coordinates is used, and the representation of the 15-dimensional potential in terms of a six-combined mode cluster expansion including up to some 7-dimensional grids is discussed. A statistical analysis of the accuracy of the n-mode representation of the potential at all orders is performed. Benchmark, fully converged results are reported for the zero point energy, which lie within the statistical uncertainty of the reference diffusion Monte Carlo result for this system. Some low-lying vibrationally excited eigenstates are computed by block improved relaxation, illustrating the applicability of the approach to large systems. Benchmark calculations of the linear infrared spectrum are provided, and convergence with increasing size of the time-dependent basis and as a function of the order of the n-mode representation is studied. The calculations presented here make use of recent developments in the parallel version of the MCTDH code, which are briefly discussed. We also show that the infrared spectrum can be computed, to a very good approximation, within D(2d) symmetry, instead of the G(16) symmetry used before, in which the complete rotation of one water molecule with respect to the other is allowed, thus simplifying the dynamical problem.

  9. Bond valence parameterslinearly dependent on the molybdenum oxidation states

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Based on the available crystal data, a linear correlation between R0, the bond valence parameter for a Mo-containing chemical bond, and the Mo oxidation state n was developed for the first time. Using the "universal" value of the parameter B = 0.037 nm, the linear equations of R0-n for Mo-X (X: O, S, N, Cl and F) bonds were established. The oxidation-state independent Mo-O bond valence parameters, R0 = 0.18788 nm and B = 0.03046 nm, published recently have been shown to be a special case of the linearly correlated functions. Some bond valence sum calculations in compounds containing only Mo-O bonds using these para- meters are presented.

  10. New route to the mixed valence semiquinone-catecholate based mononuclear FeIII and catecholate based dinuclear MnIII complexes: first experimental evidence of valence tautomerism in an iron complex.

    Science.gov (United States)

    Shaikh, Nizamuddin; Goswami, Sanchita; Panja, Anangamohan; Wang, Xin-Yi; Gao, Song; Butcher, Ray J; Banerjee, Pradyot

    2004-09-20

    The semiquinone-catecholate based mixed valence complex, [FeIII(bispicen)(Cl4Cat)(Cl4SQ)] x DMF (1), and catecholate based (H2bispictn)[Mn2III(Cl4Cat)4(DMF)2] (2) (bispicen = N,N'-bis(2-pyridylmethyl)-1,2-ethanediamine, bispictn = N,N'-bis(2-pyridylmethyl)-1,3-propanediamine, Cl4Cat = tetrachlorocatecholate dianion, and Cl4SQ = tetrachlorosemiquinone radical anion) were synthesized directly utilizing a facile route. Both the complexes have been characterized by single crystal X-ray diffraction study. The electronic structures have been elucidated by UV-vis-NIR absorption spectroscopy, cyclic voltammetry, EPR, and magnetic properties. The structural as well as spectroscopic features support the mixed valence tetrachlorosemiquinone-tetrachlorocatecholate charge distribution in 1. The ligand based mixed valence state was further confirmed by the presence of an intervalence charge transfer (IVCT) band in the 1900 nm region both in solution and in the solid. The intramolecular electron transfer, a phenomenon known as valence tautomerism (VT), has been followed by electronic absorption spectroscopy. For 1, the isomeric form [FeIII(bispicen)(Cl4Cat)(Cl4SQ)] is favored at low temperature, while at an elevated temperature, the [FeII(bispicen)(Cl4SQ)2] redox isomer dominates. Infrared as well as UV-vis-NIR spectral characterization for 2 suggest that the MnIII(Cat)2- moiety is admixed with its mixed valence semiquinone-catecholate isomer MnII(SQ)(Cat)-, and the electronic absorption spectrum is dominated by the mixed charged species. The origin of the intervalence charge transfer band in the 1900 nm range is associated with the mixed valence form, MnII(Cl4Cat)(Cl4SQ)-. The observation of VT in complex 1 is the first example where a mixed valence semiquinone-catecholate iron(III) complex undergoes intramolecular electron transfer similar to manganese and cobalt complexes.

  11. Mixed Meson Mass for Domain-Wall Valence and Staggered Sea Fermions

    Energy Technology Data Exchange (ETDEWEB)

    Konstantinos Orginos; Andre Walker-Loud

    2007-05-01

    Mixed action lattice calculations allow for an additive lattice spacing dependent mass renormalization of mesons composed of one sea and one valence quark, regardless of the type of fermion discretization methods used in the valence and sea sectors. The value of the mass renormalization depends upon the lattice actions used. This mixed meson mass shift is the most important lattice artifact to determine for mixed action calculations: because it modifies the pion mass, it plays a central role in the low energy dynamics of all hadronic correlation functions. We determine the leading order and next to leading order additive mass renormalization of valence-sea mesons for a mixed lattice action with domain-wall valence fermions and staggered sea fermions. We find that on the asqtad improved coarse MILC lattices, the leading order additive mass renormalization for the mixed mesons is Δ(am)^2 LO = 0.0409(11) which corresponds to a^2 Δ_Mix = (319 MeV)^2± (53 MeV)^2 for a = 0.125 fm. We also find significant next to leading order contributions which reduce the mass renormalization by a significant amount, such that for 0 < am_π ≤ 0.22 the mixed meson mass renormalization is well approximated by Δ(am)^2 = 0.0340 (23) or a^2δ_Mix = (290 MeV)^2 ± (76 MeV)^2. The full next-to-leading order analysis is presented in the text.

  12. Time-resolved four-wave-mixing spectroscopy for inner-valence transitions.

    Science.gov (United States)

    Ding, Thomas; Ott, Christian; Kaldun, Andreas; Blättermann, Alexander; Meyer, Kristina; Stooss, Veit; Rebholz, Marc; Birk, Paul; Hartmann, Maximilian; Brown, Andrew; Van Der Hart, Hugo; Pfeifer, Thomas

    2016-02-15

    Noncollinear four-wave-mixing (FWM) techniques at near-infrared (NIR), visible, and ultraviolet frequencies have been widely used to map vibrational and electronic couplings, typically in complex molecules. However, correlations between spatially localized inner-valence transitions among different sites of a molecule in the extreme ultraviolet (XUV) spectral range have not been observed yet. As an experimental step toward this goal, we perform time-resolved FWM spectroscopy with femtosecond NIR and attosecond XUV pulses. The first two pulses (XUV-NIR) coincide in time and act as coherent excitation fields, while the third pulse (NIR) acts as a probe. As a first application, we show how coupling dynamics between odd- and even-parity, inner-valence excited states of neon can be revealed using a two-dimensional spectral representation. Experimentally obtained results are found to be in good agreement with ab initio time-dependent R-matrix calculations providing the full description of multielectron interactions, as well as few-level model simulations. Future applications of this method also include site-specific probing of electronic processes in molecules.

  13. Time-resolved four-wave-mixing spectroscopy for inner-valence transitions

    CERN Document Server

    Ding, Thomas; Kaldun, Andreas; Blättermann, Alexander; Meyer, Kristina; Stooß, Veit; Rebholz, Marc; Birk, Paul; Hartmann, Maximilian; Brown, Andrew; Van Der Hart, Hugo; Pfeifer, Thomas

    2015-01-01

    Non-collinear four-wave mixing (FWM) techniques at near-infrared (NIR), visible, and ultraviolet frequencies have been widely used to map vibrational and electronic couplings, typically in complex molecules. However, correlations between spatially localized inner-valence transitions among different sites of a molecule in the extreme ultraviolet (XUV) spectral range have not been observed yet. As an experimental step towards this goal we perform time-resolved FWM spectroscopy with femtosecond NIR and attosecond XUV pulses. The first two pulses (XUV-NIR) coincide in time and act as coherent excitation fields, while the third pulse (NIR) acts as a probe. As a first application we show how coupling dynamics between odd- and even-parity inner-valence excited states of neon can be revealed using a two-dimensional spectral representation. Experimentally obtained results are found to be in good agreement with ab initio time-dependent R-matrix calculations providing the full description of multi-electron interactions,...

  14. Valence-band states of ion-bombarded polystyrene

    Energy Technology Data Exchange (ETDEWEB)

    Terrasi, A. (Istituto di Metodologie e Tecnologie per la Microelettronica, CNR, Corso Italia 57, 95129 Catania, Italy (IT)); Foti, G. (Dipartimento di Fisica, Universita di Catania, Corso Italia 57, 95129 Catania, (Italy)); Hwu, Y. (Synchrotron Radiation Center, University of Wisconsin-Madison, 3731 Schneider Drive, Stoughton, Wisconsin 53589-3097 (USA)); Margaritondo, G. (Ecole Polytechnique Federale de Lausanne, Department de Physique, PHB-Ecublens, CH 1015 Lausanne, (Switzerland))

    1991-08-01

    Ion-bombarded polystyrene with a 0.5-keV Ar{sup +} beam has been investigated by means of photoelectron spectroscopy performed with synchrotron radiation. After a dose of 10{sup 15} ions/cm{sup 2} the evolution of the valence band of the bombarded sample towards an amorphous carbonlike configuration is reported. From the analysis of valence-band spectra we estimated the out-diffusion of hydrogen and showed that its electronic states remain well identified and stable until the hydrogen presence is about 35% with respect to the pristine sample. Finally, comparison with mass spectroscopy measurements on deuterated polystyrene has been performed to determine hydrogen evolution during the ion irradiation.

  15. Magnetic and thermoelectric properties of a heterogeneous mixed-valence system, Yb sub 2 Pt sub 3 Sn sub 5

    CERN Document Server

    Muro, Y; Kim, M S; Takabatake, T; Godart, C; Rogl, P

    2003-01-01

    We have studied the valence states and thermoelectric properties of Yb sub 2 T sub 3 Sn sub 5 (T=Pt and Pd) with two inequivalent Yb sites. For Yb sub 2 Pt sub 3 Sn sub 5 , the 4 f-hole occupation number n sub f is estimated to be 0.4 at 300 K from the magnetic susceptibility and L sub I sub I sub I -edge absorption spectrum. Intermediate-valence behaviors manifest themselves in a largely negative value of the paramagnetic Curie temperature, -216 K, a broad peak at 300 K in the magnetic part of the resistivity, and a large minimum in the thermopower, -38 mu V/K at 60 K. The specific heat shows no transition down to 0.6 K. These results are explained by a model in which Yb ions in one site are divalent and those in the other site are in a valence fluctuating state with a Kondo temperature of 200 K. Thus, Yb sub 2 Pt sub 3 Sn sub 5 is a rare example of the heterogeneous mixed-valence system. An isostructural compound Yb sub 2 Pd sub 3 Sn sub 5 has a larger unit-cell volume by 2.4%, which allows the Yb ions in b...

  16. Resonating Valence Bond states for low dimensional S=1 antiferromagnets

    Science.gov (United States)

    Liu, Zheng-Xin; Zhou, Yi; Ng, Tai-Kai

    2014-03-01

    We study S = 1 spin liquid states in low dimensions. We show that the resonating-valence-bond (RVB) picture of S = 1 / 2 spin liquid state can be generalized to S = 1 case. For S = 1 system, a many-body singlet (with even site number) can be decomposed into superposition of products of two-body singlets. In other words, the product states of two-body singlets, called the singlet pair states (SPSs), are over complete to span the Hilbert space of many-body singlets. Furthermore, we generalized fermionic representation and the corresponding mean field theory and Gutzwiller projected stats to S = 1 models. We applied our theory to study 1D anti-ferromagnetic bilinear-biquadratic model and show that both the ground states (including the phase transition point) and the excited states can be understood excellently well within the framework. Our method can be applied to 2D S = 1 antiferromagnets.

  17. Synthesis and spectral characterization of trinuclear, oxo-centered, carboxylate-bridged, mixed-valence iron complexes with Schiff bases.

    Science.gov (United States)

    Singh, Atresh Kumar; Singh, Alok Kumar

    2012-10-01

    Some novel trinuclear, oxo-centered, carboxylate-bridged, mixed-valence iron complexes of the general formula [Fe(3)O(OOCR)(3)(SB)(3)L(3)] (where R=C(13)H(27), C(15)H(31) or C(17)H(35,) HSB=Schiff bases and L=Ethanol) have been synthesized by the stepwise substitutions of acetate ions from μ(3)-oxo-hexa(acetato)tri(aqua)iron(II)diiron(III), first with straight chain carboxylic acids and then with Schiff bases. The complexes were characterized by elemental analyses, molecular weight determinations and spectral (electronic, infrared, FAB mass, Mössbauer and powder XRD) studies. Molar conductance measurements indicated the complexes to be non-electrolytes in nitrobenzene. Bridging nature of carboxylate and Schiff base anions in the complexes was established by their infrared spectra. Mössbauer spectroscopic studies indicated two quadrupole-split doublets due to Fe(II) and Fe(III) ions at 80, 200 and 295K, confirming the complexes are mixed-valence species. This was also supported by the observed electronic spectra of the complexes. Magnetic susceptibility measurements displayed octahedral geometry around iron in mixed-valence state and a net antiferromagnetic exchange coupling via μ-oxo atom. Trinuclear nature of the complexes was confirmed by their molecular weight determination and FAB mass spectra. A plausible structure for these complexes has been established on the basis of spectral and magnetic moment data.

  18. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    Science.gov (United States)

    Kotani, Akio; Matsuda, Yasuhiro H.; Nojiri, Hiroyuki

    2009-11-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi2(Si0.18Ge0.82)2 and YbInCu4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  19. Electrical conductivity in two mixed-valence liquids.

    Science.gov (United States)

    Yao, Wenzhi; Kelley, Steven P; Rogers, Robin D; Vaid, Thomas P

    2015-06-01

    Two different room-temperature liquid systems were investigated, both of which conduct a DC electrical current without decomposition or net chemical transformation. DC electrical conductivity is possible in both cases because of the presence of two different oxidation states of a redox-active species. One system is a 1 : 1 molar mixture of n-butylferrocene (BuFc) and its cation bis(trifluoromethane)sulfonimide salt, [BuFc(+)][NTf2(-)], while the other is a 1 : 1 molar mixture of TEMPO and its cation bis(trifluoromethane)sulfonimide salt, [TEMPO(+)][NTf2(-)]. The TEMPO-[TEMPO(+)][NTf2(-)] system is notable in that it is an electrically conducting liquid in which the conductivity originates from an organic molecule in two different oxidation states, with no metals present. Single-crystal X-ray diffraction of [TEMPO(+)][NTf2(-)] revealed a complex structure with structurally different cation-anion interactions for cis- and trans [NTf2(-)] conformers. The electron transfer self-exchange rate constant for BuFc/BuFc(+) in CD3CN was determined by (1)H NMR spectroscopy to be 5.4 × 10(6) M(-1) s(-1). The rate constant allowed calculation of an estimated electrical conductivity of 7.6 × 10(-5)Ω(-1) cm(-1) for BuFc-[BuFc(+)][NTf2(-)], twice the measured value of 3.8 × 10(-5)Ω(-1) cm(-1). Similarly, a previously reported self-exchange rate constant for TEMPO/TEMPO(+) in CH3CN led to an estimated conductivity of 1.3 × 10(-4)Ω(-1) cm(-1) for TEMPO-[TEMPO(+)][NTf2(-)], a factor of about 3 higher than the measured value of 4.3 × 10(-5)Ω(-1) cm(-1).

  20. A mixed-valence metallogrid [CoCo] with an unusual electronic structure and single-ion-magnet characterization.

    Science.gov (United States)

    Huang, Wei; Pan, Feifei; Wang, Zhenxing; Bai, Yan; Feng, Xuejun; Gu, Jiande; Ouyang, Zhong-Wen; Wu, Dayu

    2017-04-11

    The reaction of the multisite coordination ligand (H2L) with Co(Ac)2·4H2O in the absence of any base affords a homometallic tetranuclear mixed-valence complex, [Co4(L)4(CH3CO2)2(CH3OH)2]·Et2O (1). This mixed-valence metallogrid [Co4(L)4(CH3CO2)2 (CH3OH)2]·Et2O (1) has been theoretically and experimentally analyzed to assign the valence and spin state in the form of trans-[Co-Co-Co-Co]. HF-EPR reveals the presence of axial anisotropy (D = -34.4 cm(-1)) with a significant transverse component (E = 9.5 cm(-1)) in the local high spin cobalt centers. Slow magnetic relaxation effects were observed in the presence of a dc field, demonstrating field-induced single ion magnetic behavior, which is associated with the unusual electronic structure of Co(ii) within the metallogrid.

  1. Inelastic neutron scattering on a mixed-valence dodecanuclear polyoxovanadate cluster

    CERN Document Server

    Basler, R; Andrés, H; Güdel, H U; Koegerler, P; Krickemeier, E; Bögge, H; Müller, A; Mutka, H

    2002-01-01

    The magnetic exchange interactions in the mixed-valence dodecanuclear polyoxovanadate cluster compound (NHEt sub 3) sub 4 [V sub 1 sub 2 As sub 8 O sub 4 sub 0 (H sub 2 O)] x H sub 2 O were investigated by a detailed inelastic neutron scattering study using cold neutrons. The data show clear evidence for the presence of a magnetic anisotropy within the cluster. Exchange parameters are accurately determined. (orig.)

  2. Solvent effect on intramolecular electron transfer rates of mixed-valence biferrocene monocation derivatives.

    Science.gov (United States)

    Masuda, Y; Shimizu, C

    2006-06-01

    Intramolecular electron transfer (ET) rates in various solvents of mixed-valence biferrocene monocation (Fe(II), Fe(III)) and the 1',1' ''-diiodo and 1',1' ''-diethyl derivatives (respectively abbreviated as BFC(+), I(2)BFC(+), and Et(2)BFC(+)) were determined by means of the spin-lattice relaxation times of the protons, taking into account the local magnetic field fluctuation caused by the electron hopping between the two ferrocene units. We also determined the ET rates of a mixed-valence diferrocenylacetylene monocation (DFA(+)) in order to examine the effect of the insertion of an acetylene bridge between the two ferrocene units. The insertion of the bridge decreased the ET rate, while the effect of substitution on the cyclopentadienyl rings on the rate was minor. The observed rates for each mixed-valence monocation in various solvents did not correlate with the reorganization energies, but we did find a significant contribution of the solvent dynamics. The observed rates were considerably higher than those expected on the basis of the Sumi-Marcus-Nalder model in which the solvents were regarded as dielectric continua. The slope of the logarithm plot of the pre-exponential factors in various solvents for each mixed-valence monocation versus the inverse of the longitudinal dielectric relaxation times of the solvents was significantly smaller than unity, and the slope for DFA(+) was larger than those for BFC(+), I(2)BFC(+), and Et(2)BFC(+). These results were ascribed to a partial contribution of the dielectric friction to the dynamics along the solvent coordinate; the extent of the contribution decreased with a reduction in the ET distance. For the dynamics along the solvent coordinate of the ET reactions in methanol, the observed rates indicated an important contribution by the minor dielectric relaxation components with faster relaxation times, rather than the major component with an extraordinarily long relaxation time.

  3. Mixed valence as a necessary criteria for quasi-two dimensional electron gas in oxide hetero-interfaces

    Science.gov (United States)

    Singh, Vijeta; Pulikkotil, J. J.

    2017-02-01

    The origin of quasi-two dimensional electron gas at the interface of polar-nonpolar oxide hetero-structure, such as LaAlO3/SrTiO3, is debated over electronic reconstruction and defects/disorder models. Common to these models is the partial valence transformation of substrate Ti ions from its equilibrium 4 + state to an itinerant 3 + state. Given that the Hf ions have a lower ionization potential than Ti due to the 4 f orbital screening, one would expect a hetero-interface conductivity in the polar-nonpolar LaAlO3/SrHfO3 system as well. However, our first principles calculations show the converse. Unlike the Ti3+ -Ti4+ valence transition which occur at a nominal energy cost, the barrier energy associated with its isoelectronic Hf3+ -Hf4+ counterpart is very high, hence suppressing the formation of quasi-two dimensional electron gas at LaAlO3/SrHfO3 hetero-interface. These calculations, therefore, emphasize on the propensity of mixed valence at the interface as a necessary condition for an oxide hetero-structure to exihibit quasi two-dimensional electron gas.

  4. The Total Position Spread in mixed-valence compounds: A study on the H4+ model system.

    Science.gov (United States)

    Bendazzoli, Gian Luigi; El Khatib, Muammar; Evangelisti, Stefano; Leininger, Thierry

    2014-04-15

    The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a mixed-valence model system. The system consists of two H2 molecules placed at a distance D. If D is larger than about 4 bohr, the singly ionized system shows a mixed-valence character. It is shown that the magnitude of the TPS has a strong peak in the region of the avoided crossing. We believe that the TPS can be a powerful tool to characterize the behavior of the electrons in realistic mixed-valence compounds.

  5. Di- and Trinuclear Mixed-Valence Copper Amidinate Complexes from Reduction of Iodine.

    Science.gov (United States)

    Lane, Andrew C; Barnes, Charles L; Antholine, William E; Wang, Denan; Fiedler, Adam T; Walensky, Justin R

    2015-09-08

    Molecular examples of mixed-valence copper complexes through chemical oxidation are rare but invoked in the mechanism of substrate activation, especially oxygen, in copper-containing enzymes. To examine the cooperative chemistry between two metals in close proximity to each other we began studying the reactivity of a dinuclear Cu(I) amidinate complex. The reaction of [(2,6-Me2C6H3N)2C(H)]2Cu2, 1, with I2 in tetrahydrofuran (THF), CH3CN, and toluene affords three new mixed-valence copper complexes [(2,6-Me2C6H3N)2C(H)]2Cu2(μ2-I3)(THF)2, 2, [(2,6-Me2C6H3N)2C(H)]2Cu2(μ2-I) (NCMe)2, 3, and [(2,6-Me2C6H3N)2C(H)]3Cu3(μ3-I)2, 4, respectively. The first two compounds were characterized by UV-vis and electron paramagnetic resonance spectroscopies, and their molecular structure was determined by X-ray crystallography. Both di- and trinuclear mixed-valence intermediates were characterized for the reaction of compound 1 to compound 4, and the molecular structure of 4 was determined by X-ray crystallography. The electronic structure of each of these complexes was also investigated using density functional theory.

  6. Europium mixed-valence, long-range magnetic order, and dynamic magnetic response in EuCu2(SixGe1 -x)2

    Science.gov (United States)

    Nemkovski, K. S.; Kozlenko, D. P.; Alekseev, P. A.; Mignot, J.-M.; Menushenkov, A. P.; Yaroslavtsev, A. A.; Clementyev, E. S.; Ivanov, A. S.; Rols, S.; Klobes, B.; Hermann, R. P.; Gribanov, A. V.

    2016-11-01

    In mixed-valence or heavy-fermion systems, the hybridization between local f orbitals and conduction band states can cause the suppression of long-range magnetic order, which competes with strong spin fluctuations. Ce- and Yb-based systems have been found to exhibit fascinating physical properties (heavy-fermion superconductivity, non-Fermi-liquid states, etc.) when tuned to the vicinity of magnetic quantum critical points by use of various external control parameters (temperature, magnetic field, chemical composition). Recently, similar effects (mixed-valence, Kondo fluctuations, heavy Fermi liquid) have been reported to exist in some Eu-based compounds. Unlike Ce (Yb), Eu has a multiple electron (hole) occupancy of its 4 f shell, and the magnetic Eu2 + state (4 f7 ) has no orbital component in the usual L S coupling scheme, which can lead to a quite different and interesting physics. In the EuCu2(SixGe1 -x)2 series, where the valence can be tuned by varying the Si/Ge ratio, it has been reported that a significant valence fluctuation can exist even in the magnetic order regime. This paper presents a detailed study of the latter material using different microscopic probes (XANES, Mössbauer spectroscopy, elastic and inelastic neutron scattering), in which the composition dependence of the magnetic order and dynamics across the series is traced back to the change in the Eu valence state. In particular, the results support the persistence of valence fluctuations into the antiferromagnetic state over a sizable composition range below the critical Si concentration xc≈0.65 . The sequence of magnetic ground states in the series is shown to reflect the evolution of the magnetic spectral response.

  7. Determining the Extent of Delocalization in Mixed-Valence Iron Dimers using X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hoyt, Alison; /Yale U. /SLAC

    2007-11-07

    This study examines the extent of charge delocalization in mixed valence compounds. Understanding the structure of charge delocalization is the first step in understanding the local dynamics of charge transfer. This insight has diverse applications such as the ability to mimic biological reactions and to enhance solar technology. Because of its fast time scale, synchrotron radiation was used to probe the iron K-edge for three organometallic systems. In these complexes, two bridged metal atoms share an effective charge of 5+. In a Robin-Day Class II compound, charge is localized and the two iron atoms have effective oxidation states of 2+ and 3+ respectively. For Class III delocalized compounds each metal center has an effective charge of 2.5+. Class II/III compounds exhibit characteristics of both localized and delocalized systems according to various optical spectroscopies. Synchrotron radiation was used to study charge distribution in these poorly-understood Class II/III intermediate systems. In the limit of absolute localization, spectra of the mixed valence species were expected to be a linear combination of the reduced and oxidized species. For the delocalized case, a linear combination was not expected. These two cases were used as calibration limits to determine the extent of delocalization in the unknown Class II/III compound. Results showed that synchrotron radiation classifies the Class II/III compound as localized. However, data also demonstrated that the linear combination model did not hold as expected and a revised model is necessary to better understand this phenomenon.

  8. PT L 3 near edge structure of halogen-bridged mixed-valence pt complexes and pd-pt mixed-metal complexes

    Science.gov (United States)

    Tanino, H.; Oyanagi, H.; Yamashita, M.; Kobayashi, K.

    1985-03-01

    X-ray absorption near edge structure (XANES) of halogen-bridged mixed-valence Pt complexes and halogen-bridged Pd-Pt mixed-metal complexes have been measured using synchrotron radiation with a high energy resolution. In Pd-Pt mixed metal complexes, we demonstrate that the degree of the valence is estimated from the intensity of the white line at the Pt L 3 edge. In the mixed-valence complexes, the electron system is proved to be the Peierls insulator with a charge density wave of renormalized d electrons of Pt, where the total valence of Pt IV- and Pt 11 is conserved without excess electrons from ligands or anions.

  9. [Mixed states and neuroimaging].

    Science.gov (United States)

    Kaladjian, A; Belzeaux, R; Micoulaud-Franchi, J A; Cermolacce, M; Fakra, E; Azorin, J-M

    2013-12-01

    Despite the growing number of neuroimaging studies in bipolar disorder over the past years, the brain regions involved in mood dysregulation in this disease are still poorly understood. If some neurofunctional abnormalities seem to be independent of mood state, others were preferentially associated with mania or depression, involving the amygdala and other limbic regions as well as ventral frontal regions, with a likely hemispheric lateralization of these abnormalities according to the thymic state that was examined. Very few imaging studies became interested in bipolar patients in a mixed state, making it harder to connect brain malfunction to a given mood state. However, data obtained so far support the hypothesis of a lateralization of brain abnormalities in relation to bipolar symptomatology, suggesting that neurofonctional abnormalities preferentially located in the right ventral frontal and limbic areas may underlie the depressive component, associated with abnormalities of the left similar regions for the manic component. Identification of brain dysfunctions that may explain the emergence of mixed symptoms will likely provide useful information to better understand the respective roles of each hemisphere in the pathophysiology of bipolar disorder. Copyright © 2013 Sociedade Brasileira de Farmacognosia. Published by Elsevier Masson SAS.. All rights reserved.

  10. Heterogeneous mixed valence in YbPd sub 3 S sub 4 : evidence from sup 1 sup 7 sup 0 Yb Moessbauer and x-ray L sub I sub I sub I -edge absorption measurements

    CERN Document Server

    Bonville, P; Alleno, E; Takahashi, F; Matsuoka, E; Ishikawa, M

    2003-01-01

    The intermetallic bronze YbPd sub 3 S sub 4 is shown to be a heterogeneous mixed-valence system, by means of sup 1 sup 7 sup 0 Yb Moessbauer spectroscopy and x-ray L sub I sub I sub I -edge absorption and magnetic measurements. Two valence states coexist in this compound: Yb sup 3 sup + and close-to-divalent Yb. The trivalent fraction (about 50%) undergoes a transition to magnetic ordering at about 2 K, with the GAMMA sub 7 doublet as the ground crystal field state. The possibility of charge (or valence) ordering is discussed. (letter to the editor)

  11. EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule

    Energy Technology Data Exchange (ETDEWEB)

    Glaesemann, Kurt R.; Govind, Niranjan; Krishnamoorthy, Sriram; Kowalski, Karol

    2010-08-25

    The proper description of electron transfer (ET) processes in mixed-valence compounds poses a significant challenge for commonly used theoretical approaches. In this paper we analyze the 12A2 and 22A2 potential energy surfaces of the Spiro cation which is a frequently used model to study ET processes. We compare and contrast the results obtained with three different methods: Multireference Perturbation Theory, Equation-of-Motion Coupled Cluster Theory, Time-Dependent Density Functional Theory. We demonstrate that the proper inclusion of dynamical correlation effects plays a crucial role in the description of an avoided crossing between potential energy surfaces. We also find that proper balancing of the ground- and excited-state correlation effects is especially challenging in the vicinity of the 12A2 and 22A2 avoided crossing region.

  12. Determination of the bulk cobalt valence state of co-perovskites containing surface-adsorbed impurities.

    Science.gov (United States)

    Haas, O; Ludwig, Chr; Wokaun, A

    2006-10-15

    We used thermogravimetric hydrogen reduction and iodometric titration to determine the bulk valence state of cobalt in Co-perovskites containing surface carbonate hydroxide or hydroxyl groups. It could be shown that thermogravimetric hydrogen reduction experiments are very sensitive to volatile surface groups, but due to their volatility, they can be specified and the bulk valence state of cobalt can still be deduced from these experiments. The iodometric titration is less sensitive to small volatile surface impurities, but precaution has to be taken that oxygen or iodine does not escape from the solution during dissolution of the sample. Best results were obtained if the sample was titrated during dissolution in a closed argon floated titration apparatus. We tested the two methods using LaCoO3 perovskite as a sample with a known valence state. Both methods delivered satisfactory results, and the valence state could be determined with an accuracy of better than 1%.

  13. Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study.

    Science.gov (United States)

    Pastore, Mariachiara; Monari, Antonio; Evangelisti, Stefano; Leininger, Thierry

    2009-12-31

    A theoretical investigation on the mixed valence behavior, or bistability, of a series of anionic linear chains composed of beryllium atoms is presented. Calculations on Be(N)- (with N = 7, ..., 13) were performed at CAS-SCF and MR-CI levels by using an ANO basis set containing 6s4p3d2f contracted orbitals for each atom. Our results show a consistent gradual shift between different classes of mixed valence compounds as the number of beryllium atoms increases, from strong coupling (class III) toward valence-trapped (class II). Indeed, in the largest cases (N > 10), the anionic chains were found to become asymptotically closer to class I, where the coupling vanishes. The intramolecular electron-transfer parameters V(ab), E(barr), and E(opt) were calculated for each atomic chain. It is shown that the decrease of V(ab) with increasing N follows an exponential pattern.

  14. Introducing Students to Inner Sphere Electron Transfer Concepts through Electrochemistry Studies in Diferrocene Mixed-Valence Systems

    Science.gov (United States)

    Ventura, Karen; Smith, Mark B.; Prat, Jacob R.; Echegoyen, Lourdes E.; Villagran´, Dino

    2017-01-01

    We have designed a 4 h physical chemistry laboratory to introduce upper division students to electrochemistry concepts, including mixed valency and electron transfer (ET), using cyclic and differential pulse voltammetries. In this laboratory practice, students use a ferrocene dimer consisting of two ferrocene centers covalently bonded through a…

  15. The chemical response of main-group extended solids to formal mixed valency: the case of LixBC.

    Science.gov (United States)

    Fogg, A M; Darling, G R; Claridge, J B; Meldrum, J; Rosseinsky, M J

    2008-01-13

    The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

  16. Oxidation States of Grim Glasses in EET79001 Based on Vanadium Valence

    Science.gov (United States)

    Sutton, S. R.; Rao, M. N.; Nyquist, L. E.

    2010-01-01

    Gas-rich impact-melt (GRIM) glasses in SNC meteorites are very rich in Martian atmospheric noble gases and sulfur suggesting a possible occurrence of regolith-derived secondary mineral assemblages in these samples. Previously, we have studied two GRIM glasses, 506 and 507, from EET79001 Lith A and Lith B, respectively, for elemental abundances and spatial distribution of sulfur using EMPA (WDS) and FE-SEM (EDS) techniques and for sulfur-speciation using K-edge XANES techniques. These elemental and FE-SEM micro-graph data at several locations in the GRIM glasses from Shergotty (DBS), Zagami 994 and EET79001, Lith B showed that FeO and SO3 are positively correlated (SO3 represents a mixture of sulfide and sulfate). FE-SEM (EDS) study revealed that the sulfur-rich pockets in these glasses contain numerous micron-sized iron-sulfide (Fe-S) globules sequestered throughout the volume. However, in some areas (though less frequently), we detected significant Fe-S-O signals suggesting the occurrence of iron sulfate. These GRIM glasses were studied by K-edge microXANES techniques for sulfur speciation in association with iron in sulfur-rich areas. In both samples, we found the sulfur speciation dominated by sulfide with minor oxidized sulfur mixed in with various proportions. The abundance of oxidized sulfur was greater in 506 than in 507. Based on these results, we hypothesize that sulfur initially existed as sulfate in the glass precursor materials and, on shock-impact melting of the precursor materials producing these glasses, the oxidized sulfur was reduced to predominately sulfide. In order to further test this hypothesis, we have used microXANES to measure the valence states of vanadium in GRIM glasses from Lith A and Lith B to complement and compare with previous analogous measurements on Lith C (note: 506 and 507 contain the largest amounts of martian atmospheric gases but the gas-contents in Lith C measured by are unknown). Vanadium is ideal for addressing this re

  17. Influence of extrinsic factors on electron transfer in a mixed-valence Fe(2+)/Fe(3+) complex: experimental results and theoretical considerations.

    Science.gov (United States)

    Achim, C; Bominaar, E L; Staples, R J; Münck, E; Holm, R H

    2001-08-13

    The crystal structure of the mixed-valence complex (NEt(4))[Fe(2)(salmp)(2)].xMeCN(crystal) (x = 2,3) [1].xMeCN(crystal) was determined at temperatures between 153 and 293 K. The complex shows distinct Fe(2+) and Fe(3+) sites over this temperature interval. Variable temperature Mössbauer spectra confirm the valence-localized character of the complex. In contrast, spectroscopic investigation of powder samples generated from [1].xMeCN(crystal) indicate the presence of a valence-averaged component at temperatures above 150 K. To elucidate this apparent contradiction we have conducted a variable-temperature Mössbauer investigation of different forms of 1, including [1].xMeCN(crystal), [1].2DMF(crystal), [1].yMeCN(powder), and solution samples of 1 in acetonitrile. The low-temperature Mössbauer spectra of all forms are virtually identical and confirm the valence-localized nature of the S = (9)/(2) ground state. The high-temperature spectra reveal a subtle control of electron hopping by the environment of the complexes. Thus, [1].xMeCN(crystal) has valence-localized spectra at all explored temperatures, [1].2DMF(crystal) exhibits a complete collapse into a valence-averaged spectrum over a narrow temperature range, the powder exhibits partial valence averaging over a broad temperature interval, and the solution sample shows at 210 K the presence of a valence-averaged component in a minor proportion. The spectral transformations are characterized by a coexistence of valence-localized and valence-averaged spectral components. This phenomenon cannot be explained by intramolecular electron hopping between the valence-localized states Fe(A)(2+)Fe(B)(3+) and Fe(A)(3+)Fe(B)(2+) in a homogeneous ensemble of complexes, but requires relaxation processes involving at least three distinguishable states of the molecular anion. Hopping rates for [1].2DMF(crystal) and [1].yMeCN(powder) have been determined from spectral simulations, based on stochastic line shape theory. Analysis of

  18. Titanium oxide modification with oxides of mixed cobalt valence for photo catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Alanis O, R.; Jimenez B, J., E-mail: jaime.jimenez@inin.gob.m [ININ, Departamento de Quimica, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico)

    2010-07-01

    In the present work, heterogenous photo catalysis, a technique often used for organic compound degradation toxic in water, was used. The photo catalyst most often used in this technique is TiO{sub 2}, which due to its physical and chemical properties, can degrade a great number of organic compounds. In addition, in recent years it has been verified that the doping of semiconductors with metals or metallic oxides increases the photo catalytic activity of these semiconductors, which is why it was proposed for doping by the impregnating method using commercial TiO{sub 2} synthesized by the Degussa company (TiO{sub 2} Degussa P25) with and oxide of mixed cobalt valence (Co{sub 3}O{sub 4}) synthesized using the sol-gel method. The synthesized photo catalyst TiO{sub 2}/Co{sub 3}O{sub 4} was characterized by the techniques of X-ray diffraction, scanning electronic microscopy, Raman spectroscopy and finally, photo catalytic tests by means of the degradation of methylene blue. (Author)

  19. Crystal structure of a mixed-valence μ-oxide Sn12 cluster

    Directory of Open Access Journals (Sweden)

    Marina M. Kireenko

    2014-11-01

    Full Text Available The mixed-valence μ-oxide Sn12 cluster, decacarbonyltetra-μ4-oxido-hexa-μ3-oxido-tetrakis[μ-2,2′-(pyridine-2,6-diylbis(1,1-diphenylethanolato]decatin(IIditin(IVdimolybdenum(O(2 Mo—Sn toluene heptasolvate, [Mo2Sn12(C33H27NO24O10(CO10]·7C7H8, has a crystallographically imposed inversion centre. The asymmetric unit also contains three and a half toluene solvent molecules, one of which is disordered about a centre of symmetry. The complex molecule comprises six distinct Sn atom species with four different coordination numbers, namely 3, 4, 5, and 6. The SnII atoms forming the central Sn10O10 core adopt distorted trigonal–pyramidal, square-pyramidal and octahedral coordination geometries provided by the μ-oxide atoms and by the O- and N-donor atoms of two pyridinediethanolate ligands. The terminal SnIV atoms have distorted trigonal–bipyramidal coordination geometries, with a μ4-oxide atom and the N atom of a pyridinediethanolate ligand occupying the axial positions, and the Mo atom of a Mo(CO5 group and the alkoxy O atoms of a ligand forming the equatorial plane. In the crystal, weak intra- and intermolecular C—H...O hydrogen bonds are observed.

  20. Nucleon structure from mixed action calculations using 2+1 flavors of asqtad sea and domain wall valence fermions

    Energy Technology Data Exchange (ETDEWEB)

    Bratt, Jonathan; Engelhardt, Michael; Haegler, Philipp; Huey-Wen, Lin; Lin, Meifeng; Meyer, Harvey; Musch, Bernhard; Negele, John; Orginos, Konstantinos; Pochinsky, Andrew; Procura, Massimiliano; Richards, David; Schroers, Wolfram; Syritsyn, Sergey

    2010-11-01

    We present high statistics results for the structure of the nucleon from a mixed-action calculation using 2+1 flavors of asqtad sea and domain wall valence fermions. We perform extrapolations of our data based on different chiral effective field theory schemes and compare our results with available information from phenomenology. We discuss vector and axial form factors of the nucleon, moments of generalized parton distributions, including moments of forward parton distributions, and implications for the decomposition of the nucleon spin.

  1. XPEEM valence state imaging of mineral micro-intergrowths with a spatial resolution of 100nm

    Science.gov (United States)

    Smith, A. D.; Schofield, P. F.; Scholl, A.; Pattrick, R. A. D.; Bridges, J. C.

    2003-03-01

    The crystal chemistry and textural relationships of minerals hold a vast amount of information relating to the formation, history and stability of natural materials. The application of soft X-ray spectroscopy to mineralogical material has revealed that 2p (L{2,3}) spectra provide a sensitive fingerprint of the electronic states of 3d metals. In bulk powdered samples much of the textural and microstructural information is lost, but the area-selectivity capability of X-ray Photo-Emission Electron Microscopy (XPEEM) provides the ability to obtain valence state information from mineral intergrowths with a submicron spatial resolution. Using the state-of-the-art PEEM2 facility on beamline 7.3.1.1 at the Advanced Light Source, Berkeley, USA, a range of minerals, mineral intergrowths and mineralogical textures have been studied for a broad suite of geological, planetary and environmental science materials. High-quality, multi-element valence images have been obtained showing the distribution/variation of the metal valence states across single grains or mineral intergrowths/textures at the l00 nm scale and quantitative valence state ratios can be obtained from areas of 0.01 μ m^2.

  2. Phase transitions in mixed-valence potassium manganese hexacyanoferrate Prussian blue analogue: Heat capacity calorimetric study

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharjee, A. [Department of Physics, Visva-Bharati, Santiniketan 731235 (India)]. E-mail: ashis@vbphysics.net.in; Saha, S. [Department of Chemistry, Jadavpur University, Kolkata 700032 (India); Koner, S. [Department of Chemistry, Jadavpur University, Kolkata 700032 (India); Miyazaki, Y. [Research Center for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)]. E-mail: miyazaki@chem.sci.osaka-u.ac.jp

    2007-05-15

    Phase transitions in K{sub 0.2}Mn{sub 0.66}{sup II}Mn{sub 1.44}{sup III}[Fe{sub 0.2}{sup II}Fe{sub 0.8}{sup III}(CN){sub 6}]O{sub 0.6}= {sub 6}(CH{sub 3}COO){sub 1.32}].7.6H{sub 2}O-a mixed valence PB analogue have been investigated with the help of heat capacity calorimetry under 0-90kOe magnetic fields in the 1.8-300K temperature range. Two heat capacity anomalies at 2.1 and 7.5K have been detected, which correspond to ferromagnetic and ferrimagnetic transitions, respectively. The magnitudes as well as the position of these thermal anomalies have varied with changing magnetic field. The estimated zero-field magnetic entropy amounted to 29.2JK{sup -1}mol{sup -1}, which is close to the expected value (33.7JK{sup -1}mol{sup -1}). The uniaxial zero-field splitting parameter is estimated to be D/k{sub B}=14.7K. A comparatively stronger antiferromagnetic interaction seems to lead to the magnetic transition around 7.3K, whereas a weaker ferromagnetic interaction gives rise to the thermal anomaly at 2.1K. The present results on magnetic phase transitions are in complete agreement with the earlier observations made through magnetic studies. Additionally, a glass transition at 194K has been observed in the heat capacity study presumably due to freezing of the orientational motion of the H{sub 2}O molecules present in the material. This phenomenon is reflected into the temperature dependence of the estimated Fe{sup III} and Fe{sup II} concentrations in the present material obtained earlier through Mossbauer spectroscopy.

  3. Intervalence charge transfer transition in mixed valence complexes synthesised from RuIII(edta)- and FeII(CN)5-cores

    Indian Academy of Sciences (India)

    H C Bajaj; Atindra D Shukla; Amitava Das

    2002-08-01

    Intervalence charge transfer properties were studied for a set of mixed valence complexes incorporating Ru(III) and Fe(II)-centres linked by various saturated and unsaturated bridging ligands (BL). Studies reveal that degree of ground state electronic interaction and coupling between Ru(III) and Fe(II)-centres can be attenuated by changing the nature of the bridging ligand. Further, inclusion of the bridging ligand with interrupted -electron system in a -CD cavity initiate an optical electron transfer from Fe(II) to Ru(III) which is otherwise not observed.

  4. Intramolecular electronic couplings in class II/III organic mixed-valence systems of bis(1,4-dimethoxybenzene).

    Science.gov (United States)

    Yang, Juanhua; Zhang, Weiwei; Si, Yubing; Zhao, Yi

    2012-12-06

    The intramolecular electronic couplings in organic mixed-valence systems [D-(ph)(n)-D](•+) (D = 2,5-dimethoxy-4-methylphenyl, n = 0, 1, and 2) are calculated by dominantly using density functional theory to investigate their dependence of functionals. Since these systems have the property that the charge is from localization to delocalization, the optimized structures are sensitive to the functionals. The geometric optimizations show that CAM-B3LYP and ωB97X-D functionals are good choices for delocalized systems and LC-ωPBE and M06HF are suitable for the systems from charge almost localization to localization. The calculations of electronic couplings demonstrate that the pure functional generally underestimates the electronic couplings whereas the pure HF overestimates them. Furthermore, the electronic couplings from the conventional generalized Mulliken-Hush method are very sensitive to the HF component in functionals, which makes it a challenge to accurately estimate the values. A new reduced two-state method is thus proposed to overcome the deficiency, and the obtained electronic couplings are less sensitive to the ω value in LC-ω PBE functional and they are also consistent with the experimental data.

  5. Manganese L-edge X-ray absorption spectroscopy of manganese catalase from Lactobacillus plantarum and mixed valence manganese complexes

    Energy Technology Data Exchange (ETDEWEB)

    Grush, M.M.; Chen, J.; George, S.J. [Univ. of California, Davis, CA (United States)] [and others

    1996-01-10

    The first Mn L-edge absorption spectra of a Mn metalloprotein are presented in this paper. Both reduced and superoxidized Mn catalase have been examined by fluorescence-detected soft X-ray absorption spectroscopy, and their Mn L-edge spectra are dramatically different. The spectrum of reduced Mn(II)Mn(II) catalase has been interpreted by ligand field atomic multiplet calculations and by comparison to model compound spectra. The analysis finds a 10 Dq value of nearly 1.1 eV, consistent with coordination by predominately nitrogen and oxygen donor ligands. For interpretation of mixed valence Mn spectra, an empirical simulation procedure based on the addition of homovalent model compound spectra has been developed and was tested on a variety of Mn complexes and superoxidized Mn catalase. This routine was also used to determine the oxidation state composition of the Mn in [Ba{sub 8}Na{sub 2}ClMn{sub 16}(OH){sub 8}(CO{sub 3}){sub 4}L{sub 8}] .53 H{sub 2}O (L=1,3-diamino-2-hydroxypropane-N,N,N`N`-tetraacetic acid). 27 refs., 6 figs.

  6. Optimized resonating valence bond state in square lattice: correlations & excitations

    Directory of Open Access Journals (Sweden)

    Z Nourbakhsh

    2009-09-01

    Full Text Available We consider RVB state as a variational estimate for the ground state of Heisenberg antiferromagnet in square lattice. We present numerical calculation of energy, spin-spin correlation function and spin excitation spectrum. We show, that the quantum flactuations reduce of magnetization respect to Neel order. Our results are in good agreement with other methods such as spin-wave calculation and series expansions.

  7. X-ray absorption study of the Fe and Mo valence states in Sr{sub 2}FeMoO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Martins, H.P., E-mail: henrique@fisica.ufpr.br [Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, PR (Brazil); Prado, F. [Departamento de Física, Universidad Nacional del Sur, Av. Leandro N. Alem 1253, 8000 Bahía Blanca (Argentina); Caneiro, A. [Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Av. Ezequiel Bustillo 9500, 8400 Bariloche (Argentina); Vicentin, F.C.; Chaves, D.S. [Laboratório Nacional de Luz Síncrotron, CNPEM, Caixa Postal 6192, 13083-970 Campinas, SP (Brazil); Mossanek, R.J.O.; Abbate, M. [Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, PR (Brazil)

    2015-08-15

    Highlights: • Study of the Fe/Mo valence states in Sr{sub 2}FeMoO{sub 6} using X-ray absorption spectroscopy. • The sample was checked to discard disorder and secondary phases. • The sample was stored carefully and measured promptly to avoid aging effects. • The Fe ions present a fairly ionic Fe{sup 3+} (3d{sup 5}) valence. • The Mo ions are in a more covalent Mo{sup 5+} (4d{sup 1}) state. • Fe ions in a 2+ valence state are not present in the Fe-L{sub 2,3} spectrum. • The O-K spectrum is sensitive to the unoccupied electronic states of the metal ions. - Abstract: We studied the Fe and Mo valence states in Sr{sub 2}FeMoO{sub 6} using X-ray absorption spectroscopy. The experimental results were analyzed using atomic multiplet plus crystal field calculations. The analysis indicates that the Fe ions present a fairly ionic Fe{sup 3+} (3d{sup 5}) valence, and that the Mo ions are in a strongly covalent Mo{sup 5+} (4d{sup 1}) state. The presence of Fe ions in a 2+ valence state can be excluded from the Fe-L{sub 2,3} spectrum. These results can be understood taking into account the relative energy of the d-levels, the relative strength of the M d–O p mixing, and the exchange stabilization of the Fe{sup 3+} ion.

  8. A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca)

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, H.; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael

    2016-03-02

    We demonstrate that the action of physical pressure, chemical compression, or aliovalent substitution in ACo(2)As(2) (A = Eu and Ca) has a general consequence of causing these antiferromagnetic materials to become ferromagnets. In all cases, the mixed valence triggered at the electropositive A site results in the increase of the Co 3d density of states at the Fermi level. Remarkably, the dramatic alteration of magnetic behavior results from the very minor (<0.15 eleetron) change in the population of the 3d orbitals. The mixed valence state of En observed in the high-pressure (HP) form of EuCo2As2 exhibits a remarkable stability, achieving the average oxidation state of +2.25 at 12.6 GPa. In the case of CaCo2As2, substituting even 10% of Eu or La into the Ca site causes ferromagnetic ordering of Co moments. Similar to HP-EuCo2As2, the itinerant 3d ferromagnetism emerges from electronic doping into the Co layer because of chemical compression of Eu sites in Ca0.9Eu0.1Co1.91As2 or direct electron doping in Ca0.85La0.15Co1.89As2. The results reported herein demonstrate the general possibility of amplifying minor localized electronic effects to achieve major changes in material's properties via involvement of strongly correlated electrons.

  9. Theoretical description of electronically excited vinylidene up to 10 eV: First high level ab initio study of singlet valence and Rydberg states

    Energy Technology Data Exchange (ETDEWEB)

    Boyé-Péronne, Séverine; Gauyacq, Dolores [Institut des Sciences Moléculaires d’Orsay, UMR 8214, CNRS and Université Paris-Sud, Bât. 210, F-91405 Orsay Cedex (France); Liévin, Jacques, E-mail: jlievin@ulb.ac.be [Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles, Cpi 160/09, 50 Av. F.D. Roosevelt, B-1050 Bruxelles (Belgium)

    2014-11-07

    The first quantitative description of the Rydberg and valence singlet electronic states of vinylidene lying in the 0–10 eV region is performed by using large scale ab initio calculations. A deep analysis of Rydberg-valence interactions has been achieved thanks to the comprehensive information contained in the accurate Multi-Reference Configuration Interaction wavefunctions and an original population analysis highlighting the respective role played by orbital and state mixing in such interactions. The present theoretical approach is thus adequate for dealing with larger than diatomic Rydberg systems. The nine lowest singlet valence states have been optimized. Among them, some are involved in strong Rydberg-valence interactions in the region of the Rydberg state equilibrium geometry. The Rydberg states of vinylidene present a great similarity with the acetylene isomer, concerning their quantum defects and Rydberg molecular orbital character. As in acetylene, strong s-d mixing is revealed in the n = 3 s-d supercomplex. Nevertheless, unlike in acetylene, the close-energy of the two vinylidene ionic cores {sup 2}A{sub 1} and {sup 2}B{sub 1} results into two overlapped Rydberg series. These Rydberg series exhibit local perturbations when an accidental degeneracy occurs between them and results in avoided crossings. In addition, some Δl = 1 (s-p and p-d) mixings arise for some Rydberg states and are rationalized in term of electrostatic interaction from the electric dipole moment of the ionic core. The strongest dipole moment of the {sup 2}B{sub 1} cationic state also stabilizes the lowest members of the n = 3 Rydberg series converging to this excited state, as compared to the adjacent series converging toward the {sup 2}A{sub 1} ionic ground state. The overall energies of vinylidene Rydberg states lie above their acetylene counterpart. Finally, predictions for optical transitions in singlet vinylidene are suggested for further experimental spectroscopic

  10. Crystal structures of two mixed-valence copper cyanide complexes with N-methyl-ethylenedi-amine.

    Science.gov (United States)

    Corfield, Peter W R; Sabatino, Alexander

    2017-02-01

    The crystal structures of two mixed-valence copper cyanide compounds involving N-methyl-ethylenedi-amine (meen), are described. In compound (I), poly[bis(μ3-cyanido-κ3C:C:N)tris(μ2-cyanido-κ2C:N)bis(N-methylethane-1,2-di-amine-κ2N,N')tricopper(I)copper(II)], [Cu4(CN)5(C3H10N2)2] or Cu4(CN)5meen2, cyanide groups link Cu(I) atoms into a three-dimensional network containing open channels parallel to the b axis. In the network, two tetra-hedrally bound Cu(I) atoms are bonded by the C atoms of two end-on bridging CN groups to form Cu2(CN)6 moieties with the Cu atoms in close contact at 2.560 (1) Å. Other trigonally bound Cu(I) atoms link these units together to form the network. The Cu(II) atoms, coordinated by two meen units, are covalently linked to the network via a cyanide bridge, and project into the open network channels. In the mol-ecular compound (II), [(N-methylethylenediamine-κ(2)N,N')copper(II)]-μ(2)-cyanido-κ(2)C:N-[bis(cyanido-κC)copper(I)] monohydrate, [Cu2(CN)3(C3H10N2)2]·H2O or Cu2(CN)3meen2·H2O, a CN group connects a Cu(II) atom coordinated by two meen groups with a trigonal-planar Cu(I) atom coordinated by CN groups. The mol-ecules are linked into centrosymmetric dimers via hydrogen bonds to two water mol-ecules. In both compounds, the bridging cyanide between the Cu(II) and Cu(I) atoms has the N atom bonded to Cu(II) and the C atom bonded to Cu(I), and the Cu(II) atoms are in a square-pyramidal coordination.

  11. Levels of Valence

    Science.gov (United States)

    Shuman, Vera; Sander, David; Scherer, Klaus R.

    2013-01-01

    The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

  12. Evolution of Pure States into Mixed States

    CERN Document Server

    Liu, J

    1993-01-01

    In the formulation of Banks, Peskin and Susskind, we show that one can construct evolution equations for the quantum mechanical density matrix $\\rho$ with operators which do not commute with hamiltonian which evolve pure states into mixed states, preserve the normalization and positivity of $\\rho$ and conserve energy. Furthermore, it seems to be different from a quantum mechanical system with random sources.

  13. Nonlinear lattice relaxation of photogenerated charge-transfer excitation in halogen-bridged mixed-valence metal complexes. II. Polaron channel

    Science.gov (United States)

    Mishima, A.; Nasu, K.

    1989-03-01

    The one-dimensional extended Peierls-Hubbard model with half-filled-band electrons is studied in order to clarify the lattice relaxation path of the photogenerated charge-transfer excitation in halogen-bridged mixed-valence metal complexes. The ground and excited states are calculated within mean-field theory for electrons and the adiabatic approximation for phonons. It is concluded that the main origin of the photoinduced absorption is a distant pair of the hole-polaron and the electron-polaron. This distant pair is created not from the ground state of the self-trapped exciton (STE), but from the excited states of the STE through their autodissociation. This is consistent with the experiment on the excitation energy dependence of the photoinduced absorption yield.

  14. Mixed europium valence in Eu0.937Ba8[BN2]6 - Structure and spectroscopic behavior

    Science.gov (United States)

    Dierkes, Tobias; Seidel, Stefan; Benndorf, Christopher; Heletta, Lukas; de Oliveira Junior, Marcos; Holtkamp, Michael; Karst, Uwe; Block, Theresa; Jüstel, Thomas; Eckert, Hellmut; Pöttgen, Rainer

    2017-08-01

    Polycrystalline samples of Sr0.95Eu0.05Ba8[BN2]6 and Eu0.937Ba8[BN2]6 were synthesized via conventional solid-state reaction from the binary precursor compounds Sr3N2, EuN, Ba3N2 and BN at 1000 °C. The structure of Eu0.937Ba8[BN2]6 was refined from single crystal X-ray diffractometer data: Eu0.937Ba8[BN2]6 type, Fd 3 barm, a = 1594.54(9) pm, wR2 = 0.0654, 380 F2 values and 23 variables. The 8a europium site shows an occupancy of only 93.7(9) % suggesting partial oxidation of europium to fulfil an electron-precise description, i. e. EuII0.81EuIII0.13Ba8[BN2]6. The mixed europium valence was confirmed by magnetic susceptibility measurements (reduced magnetic moment of 7.28 μB per europium atom) and 151Eu Mössbauer spectroscopy (EuII: EuIII = 82: 18). The nitridoborate anions are coordinated by slightly distorted, mono-capped (europium) square prisms formed by the barium atoms. All metal cations are hexa-coordinated by nitrogen atoms. The EPR spectra of EuxSr1-xBa8[BN2]6 samples (0.001 ≤ x ≤ 0.01) suggest close to cubic local symmetry of the Eu2+ dopant ions and reveal some highly unusual features: Magnetic hyperfine splitting is only observed with one of the Eu nuclear isotopes, and the coupling constant of 243.6 MHz is extremely large compared to values (90-100 MHz) typically observed in the literature for Eu2+ doped crystalline materials.

  15. [Treatment of depressive mixed states].

    Science.gov (United States)

    Dubois, M; Dassa, D; Belzeaux, R; Fakra, E; Cermolacce, M; Corréard, N; Kaladjian, A; Azorin, J-M

    2013-12-01

    Mixed states are a frequent mood state characterized by the mixture of manic and depressive symptoms. Their clinical description has been studied for centuries but has known a renewal of interest recently. Several authors intend to redefine its diagnostic criteria to develop an appropriate therapeutic strategy. Current recommendations suggest to treat mixed depression as a mixed state whatever the dominant polarity is, and therefore according to the rules of therapeutic management of the manic state. Mood stabilizers and antipsychotic medications are indicated and have proven their effectiveness. Lithium, which was considered controversial, now appears to have some therapeutic value, especially in the prevention of suicidal behavior. The depressive component of mixed states, even pronounced, should not be an argument for a prescription of antidepressants, at the risk of aggravating clinical components such as irritability and impulsivity and increasing the danger of suicide attempt. Furthermore, electroconvulsivetherapy represents a real alternative ; psychotherapies have their place in relapse prevention and psychoeducation, but not during acute phases. Finally, an accurate assessment and appropriate management of suicide risk should be a constant concern for the clinicians. Copyright © 2013 L’Encéphale. Published by Elsevier Masson SAS.. All rights reserved.

  16. Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals

    Science.gov (United States)

    Delchiaro, Francesca; Girlando, Alberto; Painelli, Anna; Bandyopadhyay, Arkamita; Pati, Swapan K.; D'Avino, Gabriele

    2017-04-01

    Strongly correlated electrons delocalized on one-dimensional (1D) soft stacks govern the complex physics of mixed stack charge-transfer crystals, a well-known family of materials composed of electron-donor (D) and acceptor (A) molecules alternating along the 1D chain. The complex physics of these systems is well captured by a modified Hubbard model that also accounts for the coupling of electrons to molecular and lattice vibrational modes and for three-dimensional electrostatic interactions. Here we study several experimental systems to estimate relevant model parameters via density-functional theory calculations on DA units and isolated molecules and ions. Electrostatic intermolecular interactions, an important quantity not just to define the degree of charge transfer of the ground state but also to predict the propensity of the system towards multistability and hence towards discontinuous phase transitions, are also addressed. Results compare favorably with experimental data.

  17. Peculiarities of the valence state of Ce and Yb in RM{sub 4}Al{sub 8} (R=rare earth; M=Cr, Mn, Fe, Cu)

    Energy Technology Data Exchange (ETDEWEB)

    Shcherba, I.D. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Koterlyn, M.D. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Kushnir, A.P. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Kutjanskyj, R.R. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Synjushko, V.G. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Tsybukh, Yu.D. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Yatsyk, B.M. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine); Margolych, I.I. [L`vovskij Gosudarstvennyj Univ., Lvov (Ukraine)

    1996-05-01

    L{sub III} X-ray absorption (77 and 300 K) and magnetic susceptibility measurements have been performed on RM{sub 4}Al{sub 8} compounds. The mixed valence state of Ce was observed in CeM{sub 4}Al{sub 8} with M=Cr,Mn,Fe. In the case of M=Cu the Ce{sup 3+} state is stabilized, but the Yb-based compound shows intermediate valence (V{sub Yb}{approx}2.5). In other Yb-based compounds, the Yb ion is mainly in the trivalent state. The temperature dependence of the magnetic susceptibility of RFe{sub 4}Al{sub 8} compounds fits the Curie-Weiss law over a wide temperature range. (orig.).

  18. Resonant valence bond states in zinc vacancies induce the ferromagnetism of ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Shih-Jye, E-mail: sjs@nuk.edu.tw

    2016-05-06

    A theoretical model was proposed to investigate the mechanism of ferromagnetism in ZnO as well as to simulate the experimental result that the ferromagnetism can be enhanced by UV irradiation as UV photon energy is equivalent to the band gap. In the model, the spin moments arise from the trapped electrons in oxygen vacancy states and coexist with the itinerant electrons which reside in zinc vacancy states and fall into resonant valence bond states. Charge exchange between the conduction band of ZnO and both vacancy states makes electrons on both vacancy states delocalized and results in a decrease of the ferromagnetism as well. - Highlights: • The spin moments of ZnO arise from the electrons trapped in oxygen vacancies. • The itinerant electrons residing in zinc vacancies fall into resonant valence bond states. • The ferromagnetism of ZnO is present as both oxygen and zinc vacancies are coexisting. • The couplings between the conduction band and both vacancy states both make the ferromagnetism decrease.

  19. The effects of valence-based and discrete emotional states on aesthetic response.

    Science.gov (United States)

    Cheng, Yin-Hui

    2013-01-01

    There is increasing recognition that consumer aesthetics--the responses of consumers to the aesthetic or appearance aspects of products--has become an important area of marketing in recent years. Consumer aesthetic responses to a product are a source of pleasure for the consumer. Previous research into the aesthetic responses to products has often emphasized exterior factors and visual design, but studies have seldom considered the psychological aesthetic experience of consumers, and in particular their emotional state. This study attempts to bridge this gap by examining the link between consumers' emotions and their aesthetic response to a product. Thus, the major goal of this study was to determine how valence-based and discrete emotional states influence choice. In Studies 1 and 2, positive and negative emotions were manipulated to implement two different induction techniques and explore the effect of emotions on participants' choices in two separate experiments. The results of both experiments confirmed the predictions, indicating that aesthetic responses and purchase intention are functions of emotional valence, such that both are stronger for people in a positive emotional state than for those in a negative emotional state. Study 2 also used a neutral affective state to establish the robustness of this observed effect of incidental affect. The results of Study 3 demonstrate that aesthetic response and purchase intention are not only a function of affect valence, but also are affected by the certainty appraisal associated with specific affective states. This research, therefore, contributes to the literature by offering empirical evidence that incidental affect is a determinant of aesthetic response.

  20. Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex.

    Science.gov (United States)

    Ben Amor, Nadia; Soupart, Adrien; Heitz, Marie-Catherine

    2017-02-01

    The singlet valence excited states of an iron-porphyrin-pyrazine-carbonyl complex are investigated up to the Soret band (about 3 eV) using multi-state complete active space with perturbation at the second order (MS-CASPT2). This complex is a model for the active site of carboxy-hemoglobin/myoglobin. The spectrum of the excited states is rather dense, comprising states of different nature: d→π* transitions, d→d states, π→π* excitations of the porphyrin, and doubly excited states involving simultaneous intra-porphyrin π→π* and d→d transitions. Specific features of the MS-CASPT2 method are investigated. The effect of varying the number of roots in the state average calculation is quantified as well as the consequence of targeted modifications of the active space. The effect of inclusion of standard ionization potential-electron affinity (IPEA) shift in the perturbation treatment is also investigated.

  1. Quantum Brachistochrone for Mixed States

    CERN Document Server

    Carlini, A; Koike, T; Okudaira, Y

    2007-01-01

    We present a general formalism based on the variational principle for finding the time-optimal quantum evolution of mixed states governed by a master equation, when the Hamiltonian and the Lindblad operators are subject to certain constraints. The problem reduces to solving first a fundamental equation (the {\\it quantum brachistochrone}) for the Hamiltonian, which can be written down once the constraints are specified, and then solving the constraints and the master equation for the Lindblad and the density operators. As an application of our formalism, we study a simple one-qubit model where the optimal Lindblad operators control decoherence and can be simulated by a tunable coupling with an ancillary qubit. It is found that the evolution through mixed states can be more efficient than the unitary evolution between given pure states. We also discuss the mixed state evolution as a finite time unitary evolution of the system plus an environment followed by a single measurement. For the simplest choice of the c...

  2. Mineralogical Changes and Fe Valence State During Antigorite Breakdown in Subduction Settings

    Science.gov (United States)

    Merkulova, M.; Munoz, M.; Vidal, O.; Brunet, F.

    2014-12-01

    Mineralogical and petrological changes in subduction zones include transition from altered hydrated rocks (mostly serpentinites) to anhydrous peridotites with the release of fluid. Changes in the valence of iron and other ions capable for electron-exchanges remain poorly constrained during this transition. The approach of this work comprises thermodynamic modeling and experiments based on the use of a piston-cylinder apparatus. We show a series of experiments with the range of temperatures from 550 to 850oC at pressure of 2 GPa, which perform the antigorite dehydration reaction using Fe-bearing antigorite and magnetite as starting material. The experimentally produced mineral phases have been characterized by X-ray diffraction, electron microprobe and X-ray absorption spectroscopy (XANES at the iron K-edge). At each step of serpentinite dehydration reaction we provide the modal abundance of minerals, the amount of releasing water, the chemical compositions of phases and the Fe-oxidation state. The modal abundance of experimental product assemblage changes gradually. Thus, antigorite dominates untill 650 oC and it fully dehydrates after 700 oC. Olivine and enstatite are the most prevailing phases at higher temperatures. However, chlorite, diopside and tremolite are observed during the reaction. Furthermore, olivine and antigorite have been found to change their iron content depending on temperature, which is in consistent with thermodynamic modeling accomplished in the present study. As the reaction progress with the increase of temperature, evolution of iron oxidation state changes. Antigorite containing mostly Fe3+ releases water and breaks down into olivine and enstatite containing Fe2+. The bulk Fe3+/Fetotal ratio decreases rapidly during first steps of the reaction and continue decreasing after antigorite disappearance. In our results we have showed the analyses of Fe valence state in both bulk rocks and separate minerals. Characterizing the evolution of

  3. Happiness is pleasant, or is it? Implicit representations of affect valence are associated with contrahedonic motivation and mixed affect in daily life.

    Science.gov (United States)

    Riediger, Michaela; Wrzus, Cornelia; Wagner, Gert G

    2014-10-01

    People typically want to feel good. At times, however, they seek to maintain or enhance negative affect or to dampen positive affect. The prevalence of such contrahedonic motivation has been related to simultaneous experiences of positive and negative (i.e., mixed) affect. We investigated the role that implicit mental representations of affect valence may play in this regard in a study with N = 400 participants aged 11-88 years. Results demonstrated the age-fairness and reliability of the affect-valence Implicit Association Test, a newly developed implicit measure of interindividual differences in mental representations of affect valence. The older participants were, the more distinctively they implicitly associated happiness with pleasantness and/or unhappiness with unpleasantness. Participants furthermore carried mobile phones as assessment instruments with them for 3 weeks while pursuing their daily routines. The phones prompted participants on average 54 times to report their momentary affective experience and affect-regulation motivation. Contrahedonic motivation and mixed affect were most prevalent among adolescents and least prevalent among older adults, and thus showed a similar pattern of age differences as the affect-valence Implicit Association Test. Furthermore, the more distinctive participants' implicit associations of happiness with pleasantness, and/or unhappiness with unpleasantness, the less likely participants were to report contrahedonic motivation and mixed affect in their daily lives. These findings contribute to a refined understanding of the mixed-affect perspective on contrahedonic motivation by demonstrating the respective role of implicit affect-valence representations.

  4. Mixed-valence iron minerals on Venus: Fe(2+)-Fe(3+) oxides and oxy-silicates formed by surface-atmosphere interactions

    Science.gov (United States)

    Burns, Roger G.; Straub, Darcy W.

    1992-01-01

    Inferences from these investigations are that Fe(3+)-bearing minerals such as hematite magnesioferrite, acmite, and epidote are thermodynamically unstable, and that magnetite is the predominant mixed-valence iron oxide mineral on venus. Recently, the Fe(2+)-Fe(3+) silicate mineral laihunite was proposed to be a reaction product of olivine with the venusian atmosphere. This possibility is discussed further here. We suggest that other mixed-valence Fe(2+)-Fe(3+)-Oz-OH(-) silicates could also result from surface-atmosphere interactions on Venus. Topics discussed include the following: (1) conversion of hematite to magnetite; (2) stability of laihunite; (3) the possible existence of oxy-amphiboles and oxy-micas on Venus; and (4) other mixed-valence Fe(2+)-Fe(3+) silicates likely to exist on Venus.

  5. Effect of Surface Defect States on Valence Band and Charge Separation and Transfer Efficiency

    Science.gov (United States)

    Xu, Juan; Teng, Yiran; Teng, Fei

    2016-09-01

    Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation and transfer rates of photogenerated electron and hole. It is amazing that the photocatalytic activity of V-BOC is 13.6 times higher than that of BOC for the degradation methyl orange (MO). We can develop an efficient photocatalyst by the introduction of defects.

  6. Entanglement and SU(n) symmetry in one-dimensional valence bond solid states

    CERN Document Server

    Orus, Roman

    2011-01-01

    Here we evaluate the many-body entanglement properties of a generalized SU(n) valence bond solid state on a chain. Our results follow from a derivation of the transfer matrix of the system which, in combination with symmetry properties, allows for a new, elegant and straightforward evaluation of different entanglement measures. In particular, the geometric entanglement per block, correlation length, von Neumann and R\\'enyi entropies of a block, localizable entanglement and entanglement length are obtained in a very simple way. All our results are in agreement with previous derivations for the SU(2) case.

  7. Classification model of arousal and valence mental states by EEG signals analysis and Brodmann correlations

    Directory of Open Access Journals (Sweden)

    Adrian Rodriguez Aguinaga

    2015-06-01

    Full Text Available This paper proposes a methodology to perform emotional states classification by the analysis of EEG signals, wavelet decomposition and an electrode discrimination process, that associates electrodes of a 10/20 model to Brodmann regions and reduce computational burden. The classification process were performed by a Support Vector Machines Classification process, achieving a 81.46 percent of classification rate for a multi-class problem and the emotions modeling are based in an adjusted space from the Russell Arousal Valence Space and the Geneva model.

  8. Nature of the valence excited states of bromine in the T and P clathrate cages

    Science.gov (United States)

    Batista-Romero, Fidel A.; Gamboa-Suárez, Antonio; Hernández-Lamoneda, Ramón; Janda, Kenneth C.

    2017-04-01

    The guest-host intermolecular potentials for the valence excited states of Br2 in the tetrakaidecahedral(T) and pentakaidecahedral(P) clathrate cages have been calculated using ab initio local correlation methods. We find that the excited states are more strongly bound than the corresponding ground states even in the small T cage where bromine has a tight fit. The angular dependence of the interaction energies is quite anisotropic; this reflects in the corresponding electronic shifts where regions of maxima for blue-shifts in the T cage indicate the presence of halogen bonding. We predict a large temperature dependence of the electronic shifts and compare absolute values with recent experimental studies. This stringent test indicates the reliability of local correlation treatments to describe weak intermolecular forces in ground and excited states.

  9. The effect of cerium valence states at cerium oxide nanoparticle surfaces on cell proliferation

    KAUST Repository

    Naganuma, Tamaki

    2014-05-01

    Understanding and controlling cell proliferation on biomaterial surfaces is critical for scaffold/artificial-niche design in tissue engineering. The mechanism by which underlying integrin ligates with functionalized biomaterials to induce cell proliferation is still not completely understood. In this study, poly-l-lactide (PL) scaffold surfaces were functionalized using layers of cerium oxide nanoparticles (CNPs), which have recently attracted attention for use in therapeutic application due to their catalytic ability of Ce4+ and Ce3+ sites. To isolate the influence of Ce valance states of CNPs on cell proliferation, human mesenchymal stem cells (hMSCs) and osteoblast-like cells (MG63) were cultured on the PL/CNP surfaces with dominant Ce4+ and Ce3+ regions. Despite cell type (hMSCs and MG63 cells), different surface features of Ce4+ and Ce3+ regions clearly promoted and inhibited cell spreading, migration and adhesion behavior, resulting in rapid and slow cell proliferation, respectively. Cell proliferation results of various modified CNPs with different surface charge and hydrophobicity/hydrophilicity, indicate that Ce valence states closely correlated with the specific cell morphologies and cell-material interactions that trigger cell proliferation. This finding suggests that the cell-material interactions, which influence cell proliferation, may be controlled by introduction of metal elements with different valence states onto the biomaterial surface. © 2014 Elsevier Ltd.

  10. Single-Nanoparticle Resolved Biomimetic Long-Range Electron Transfer and Electrocatalysis of Mixed-Valence Nanoparticles

    DEFF Research Database (Denmark)

    Zhu, Nan; Hao, Xian; Ulstrup, Jens

    2016-01-01

    stability in vitro. Development of robust biomimetic nanostructures is therefore highly desirable. Here, with Prussian blue nanoparticles (PBNPs) as an example we have demonstrated the preparation of highly stable and water-soluble mixed-valence nanoparticles under mild conditions. We have mapped...... their enzyme-mimicking catalytic properties and controlled LRET to single-nanoparticle resolution. PBNPs show high substrate binding affinity and tunable electrocatalytic efficiency toward hydrogen peroxide reduction, resembling the patterns for similar size redox metalloenzymes. We have further disclosed...... a correlation between electrocatalytic efficiency and distance-dependent interfacial ET kinetics. Given their high stability and low cost, such enzyme-mimicking nanoparticles could offer new perspectives in the fields of catalysis, sensors, and electrochemical energy conversion....

  11. A THIOLATO-BRIDGED OCTANUCLEAR COPPER(I,II MIXED- VALENCE COMPLEX WITH N,N,S-TRIDENTATE LIGAND

    Directory of Open Access Journals (Sweden)

    Takanori Kotera

    2007-06-01

    Full Text Available Thiolato-bridged complex [CuI4CuII4(peampt4Cl8]·2H2O (Hpeampt = 1-(2-pyridylethylamino methylpropane-2-thiol has been synthesized and characterized by the elemental analysis, IR and UV-vis spectroscopies and magnetic susceptibility measurement. The X-ray crystal structure analysis of this complex shows a localized mixed-valence octanuclear cage structure made up of four trigonal-bipyramidal CuIIN2SCl2, two trigonal CuIS2Cl, and two tetrahedral CuIS2Cl2 coordination sites. Temperature dependence of magnetic susceptibility (4.5— 300 K shows that a fairly strong antiferromagnetic interaction is operating between the four CuII ions.

  12. Mixed-valence copper coordination polymers based on CuSCN or CuN3 as bridging motifs

    Institute of Scientific and Technical Information of China (English)

    FAN Guang; GAO Shengli; CHEN Sanping; ZENG Minghua; XIE Gang

    2005-01-01

    Two novel mixed valence copper coordination polymers, [Cu(2-pac)2(CuN3)(H2O)]n (1) and [Cu(2-pac)2(CuSCN)2]n (2), have been prepared through hydrothermal synthesis and analyzed for structure determination, which exhibit two- and three-dimensional structures respectively. In complex (1), zigzag chains of [CuN3]n running parallel to the c direction are interconnected by Cu(2pac)2 to form a two-dimensional layer structure. In complex (2), the arrangement of μ-1,1,3 bridging thiocyanate ligand leads to the formation of ten-membered Cu-SCN- Cu-S-Cu-NCS rings, and each Cu atom is further linked by Cu(2-pac)2 to afford a three-dimensional configuration.

  13. [Short history of mixed states].

    Science.gov (United States)

    Cermolacce, M; Belzeaux, R; Corréard, N; Dassa, D; Dubois, M; Micoulaud-Franchi, J-A; Pringuey, D; Fakra, E; Maurel, M; Azorin, J-M

    2013-12-01

    The notion of mixed states is classically associated with descriptions and categories inherited from Kraepelin. However, simultaneous descriptions of depressive and manic manifestations can be traced back to ancient times. Semiology and definitions of these clinical associations have evolved across the times. We provide here a short insight on four distinct periods: Greek authors from ancient times, pre-Kraepelinian psychiatry (18th and 19th centuries), Kraepelin's conceptualization, and contemporary psychiatry (20th and 21st centuries). Copyright © 2013 Sociedade Brasileira de Farmacognosia. Published by Elsevier Masson SAS.. All rights reserved.

  14. Neural evidence that three dimensions organize mental state representation: Rationality, social impact, and valence.

    Science.gov (United States)

    Tamir, Diana I; Thornton, Mark A; Contreras, Juan Manuel; Mitchell, Jason P

    2016-01-05

    How do people understand the minds of others? Existing psychological theories have suggested a number of dimensions that perceivers could use to make sense of others' internal mental states. However, it remains unclear which of these dimensions, if any, the brain spontaneously uses when we think about others. The present study used multivoxel pattern analysis (MVPA) of neuroimaging data to identify the primary organizing principles of social cognition. We derived four unique dimensions of mental state representation from existing psychological theories and used functional magnetic resonance imaging to test whether these dimensions organize the neural encoding of others' mental states. MVPA revealed that three such dimensions could predict neural patterns within the medial prefrontal and parietal cortices, temporoparietal junction, and anterior temporal lobes during social thought: rationality, social impact, and valence. These results suggest that these dimensions serve as organizing principles for our understanding of other people.

  15. Structure, magnetism, and theoretical study of a mixed-valence Co(II)3Co(III)4 heptanuclear wheel: lack of SMM behavior despite negative magnetic anisotropy.

    Science.gov (United States)

    Chibotaru, Liviu F; Ungur, Liviu; Aronica, Christophe; Elmoll, Hani; Pilet, Guillaume; Luneau, Dominique

    2008-09-17

    A mixed-valence Co(II)/Co(III) heptanuclear wheel [Co(II)3Co(III)4(L)6(MeO)6] (LH2 = 1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one) has been synthesized and its crystal structure determined using single-crystal X-ray diffraction. The valence state of each cobalt ion was established by bond valence sum calculations. Studies of the temperature dependence of the magnetic susceptibility and the field dependence of the magnetization evidence ferromagnetic interactions within the compound. In order to understand the magnetic properties of this Co7 wheel, we performed ab initio calculations for each cobalt fragment at the CASSCF/CASPT2 level, including spin-orbit coupling effects within the SO-RASSI approach. The four Co(III) ions were found to be diamagnetic and to give a significant temperature-independent paramagnetic contribution to the susceptibility. The spin-orbit coupling on the three Co(II) sites leads to separations of approximately 200 cm(-1) between the ground and excited Kramers doublets, placing the Co7 wheel into a weak-exchange limit in which the lowest electronic states are adequately described by the anisotropic exchange interaction between the lowest Kramers doublets on Co(II) sites. Simulation of the exchange interaction was done within the Lines model, keeping the fully ab initio treatment of magnetic anisotropy effects on individual cobalt fragments using a recently developed methodology. A good description of the susceptibility and magnetization was obtained for nearest-neighbor (J1) and next-nearest-neighbor (J2) exchange parameters (1.5 and 5.5 cm(-1), respectively). The strong ferromagnetic interaction between distant cobalt ions arises as a result of low electron-promotion energies in the exchange bridges containing Co(III) ions. The calculations showed a large value of the magnetization along the main magnetic axis (10.1 mu(B)), which is a combined effect of the ferromagnetic exchange interaction and negative magnetic anisotropy on

  16. [Mixed states: evolution of classifications].

    Science.gov (United States)

    Pringuey, D; Cherikh, F; Giordana, B; Fakra, E; Dassa, D; Cermolacce, M; Belzeaux, R; Maurel, M; Azorin, J-M

    2013-12-01

    The nosological position of mixed states has followed the course of classifying methods in psychiatry, the steps of the invention of the clinic, progress in the organization of care, including the discoveries of psychopharmacology. The clinical observation of a mixture of symptoms emerging from usually opposite clinical conditions is classical. In the 70s, a syndromic specification fixed the main symptom combinations but that incongruous assortment failed to stabilize the nosological concept. Then stricter criteriology was proposed. To be too restrictive, a consensus operates a dimensional opening that attempts to meet the pragmatic requirements of nosology validating the usefulness of the class system. This alternation between rigor of categorization and return to a more flexible criteriological option reflects the search for the right balance between nosology and diagnosis. The definition of mixed states is best determined by their clinical and prognostic severity, related to the risk of suicide, their lower therapeutic response, the importance of their psychiatric comorbidities, anxiety, emotional lability, alcohol abuse. Trying to compensate for the lack of categorical definitions and better reflecting the clinical field problems, new definitions complement criteriology with dimensional aspects, particularly taking into account temperaments.

  17. Mulliken-Hush analysis of a bis(triarylamine) mixed-valence system with a N...N distance of 28.7 A.

    Science.gov (United States)

    Heckmann, Alexander; Amthor, Stephan; Lambert, Christoph

    2006-07-28

    An organic mixed valence compound with a spacer length of 25 unsaturated bonds separating two amine redox centres was synthesised and the electron transfer behaviour was investigated in the context of a Mulliken-Hush analysis in order to estimate the longest redox centre separation for which an intervalence charge transfer band can be observed.

  18. Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, N.; Schoenlein, R. W.; Govind, Niranjan; Khalil, Munira

    2013-05-01

    Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+, [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.

  19. Valence bond study on excited states of molecules——Bonding features of the low-lying states of molecule B2

    Institute of Scientific and Technical Information of China (English)

    曹泽星; 吴玮; 张乾二

    1997-01-01

    Based on the correspondence of the molecular orbital theory and valence bond theory to the description of chemical bonds,the ah imtio valence bond (VB) calculations of the low-lying states of diatomic molecules arc realized.The calculation results for the low-lying states of B2 show that the VB calculation has clear-cut physical significance,and its simulation of the behavior of the potential energy surface about the equilibrium position is superior to that of the molecular orbital theory.The valence bond calculation involving only a few bonded tableaus can correctly re fleet the effect of electronic correlation.

  20. Holes localized in nanostructures in an external magnetic field: g-factor and mixing of states

    Energy Technology Data Exchange (ETDEWEB)

    Semina, M. A.; Suris, R. A., E-mail: suris@theory.ioffe.ru [Russian Academy of Sciences, Ioffe Physical-Technical Institute (Russian Federation)

    2015-06-15

    The energy spectrum and wave functions of holes in the valence band in semiconductor nanosystems, including quantum wells, quantum wires, and quantum dots, in an external magnetic field are theoretically investigated. The dependence of Zeeman splitting of the hole ground state upon variation in the size-quantization parameters with regard to the complex structure of the valence band and magnetic field-induced mixing of hole states is traced. Analytical formulas for describing the Zeeman effect in the valence band in the limiting cases of a quantum disk, spherically symmetric quantum dot, and quantum wire are presented. It is demonstrated that the g-factor of a hole is extremely sensitive to the hole-state composition (heavy or light hole) and, consequently, to the geometry of the size-quantization potential.

  1. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

    CERN Document Server

    Grebenshchikov, Sergy Yu

    2013-01-01

    The absorption spectrum of CO$_2$ in the wavelength range 120\\,nm --- 160\\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermally averaged spectrum, calculated for T=190\\,K via Boltzmann averaging of optical transitions from many initial rotational states, accurtely reproduces the experimental spectral envelope, consisting of a low and a high energy band, the positions of the absorption maxima, their FWHMs, peak intensities, and frequencies of diffuse structures in each band. Contributions of the vibronic interactions due to Renner-Teller coupling, conical intersections, and the Herzberg-Teller effect are isolated and the calculated bands are assigned in terms of adiabatic electronic states. Finally, diffuse structures in the calculated bands are vibronically assigned using wave functions of the underlying resonance states. It is demonstrated that...

  2. Nanosheets of Two-Dimensional Magnetic and Conducting Fe(II)/Fe(III) Mixed-Valence Metal-Organic Frameworks.

    Science.gov (United States)

    Benmansour, Samia; Abhervé, Alexandre; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Gómez-García, Carlos J

    2017-08-09

    We report the synthesis, magnetic properties, electrical conductivity, and delamination into thin nanosheets of two anilato-based Fe(II)/Fe(III) mixed-valence two-dimensional metal-organic frameworks (MOFs). Compounds [(H3O)(H2O)(phenazine)3][Fe(II)Fe(III)(C6O4X2)3]·12H2O [X = Cl (1) and Br (2)] present a honeycomb layered structure with an eclipsed packing that generates hexagonal channels containing the water molecules. Both compounds show ferrimagnetic ordering at ca. 2 K coexisting with electrical conductivity (with room temperature conductivities of 0.03 and 0.003 S/cm). Changing the X group from Cl to Br leads to a decrease in the ordering temperature and room temperature conductivity that is correlated with the decrease of the electronegativity of X. Despite the ionic charge of the anilato-based layers, these MOFs can be easily delaminated in thin nanosheets with the thickness of a few monolayers.

  3. From discrete [Mn4] cluster to 1D complex: Two new mixed-valence manganese complexes with slow magnetization relaxation

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    A tetranuclear manganese complex [Mn4(HL)4(MeOH)4(SCN)2]·3MeOH (1) and a one-dimensional assembly of [Mn4] units, [Mn4(HL)4(MeOH)4(N(CN)2)2]·2.5MeOH (2) (H3L = 2,6-bis(hydroxymethyl)-4-methyl-phenol), have been synthesized and studied. Complexes 1 and 2 crystallize in the triclinic space group P 1and monoclinic space group P21/n, respectively. Complex 1 possesses a mixed-valence tetranuclear dicubane unit, which comprises two MnⅡ and two MnⅢ ions. Complex 2 is built from the similar tetranuclear [Mn4] units connected through two N(CN)2-anions into a 1-D chain. The temperature dependence of the magnetic susceptibilities of 1 and 2 indicates ferromagnetic interactions between the manganese ions. Frequency-dependent out-of-phase signals of alternating current magnetic susceptibilities are observed in the low temperature range for both complexes, indicating a slow magnetic relaxation.

  4. SPIN POLARIZATION AND MAGNETIC DICHROISM IN PHOTOEMISSION FROM CORE AND VALENCE STATES IN LOCALIZED MAGNETIC SYSTEMS

    NARCIS (Netherlands)

    THOLE, BT; VANDERLAAN, G

    1991-01-01

    Using group theory we derive a general model for spin polarization and magnetic dichroism in photo-emission in the presence of atomic interactions between the hole created and the valence holes. We predict strong effects in the photoemission from core levels and localized valence levels of

  5. SPIN POLARIZATION AND MAGNETIC DICHROISM IN PHOTOEMISSION FROM CORE AND VALENCE STATES IN LOCALIZED MAGNETIC SYSTEMS

    NARCIS (Netherlands)

    THOLE, BT; VANDERLAAN, G

    1991-01-01

    Using group theory we derive a general model for spin polarization and magnetic dichroism in photo-emission in the presence of atomic interactions between the hole created and the valence holes. We predict strong effects in the photoemission from core levels and localized valence levels of transitio

  6. Nanophase mixed-valence iron minerals in meteorites identified by cryogenic Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Burns, R.G. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Dept. of Earth, Atmospheric and Planetary Sciences; Fisher, D.S. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Dept. of Earth, Atmospheric and Planetary Sciences

    1994-11-01

    Determination of oxidation states and the crystal chemistry of iron-bearing minerals in carbonaceous chondrites by Moessbauer spectroscopy is complicated by thermally-induced electron-hopping in cronstedtite, superparamagnetism of hydrous ferric oxides and ill-defined contributions from an incommensurate layered iron sulfide phase believed to be tochilinite. Moessbauer spectra measurements at 30 K of several terrestrial cronstedtite and tochilinite specimens have enables modal proportions of these minerals, as well as Fe{sup 3+}/Fe{sup 2+} ratios, to be determined quantitatively in a suite of CM-type meteorites. (orig.)

  7. Valence states and possible charge ordering in LaCo1-x Rh x O3

    Science.gov (United States)

    Streltsov, Sergey V.; Gapontsev, Vladimir V.; Khomskii, Daniel I.

    2016-03-01

    An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co3+ in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh3+ led, surprisingly, to a rapid appearance of magnetism in LaCo1-x Rh x O3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change (’redox reaction’) Co3+   +  Rh3+ \\to Co2+   +  Rh4+ , which creates magnetic Co2+ and Rh4+ ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co2+ and Rh4+ ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo1-x Rh x O3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy.

  8. Valence states and possible charge ordering in LaCo(1-x)Rh(x)O₃.

    Science.gov (United States)

    Streltsov, Sergey V; Gapontsev, Vladimir V; Khomskii, Daniel I

    2016-03-02

    An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co(3+) in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh(3+) led, surprisingly, to a rapid appearance of magnetism in LaCo(1-x)Rh(x)O3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change ('redox reaction') Co(3+) +  Rh(3+) → Co(2+) +  Rh(4+), which creates magnetic Co(2+) and Rh(4+) ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co(2+) and Rh(4+) ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo(1-x)Rh(x)O3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy.

  9. Mechanically induced intramolecular electron transfer in a mixed-valence molecular shuttle

    Science.gov (United States)

    Barnes, Jonathan C.; Fahrenbach, Albert C.; Dyar, Scott M.; Frasconi, Marco; Giesener, Marc A.; Zhu, Zhixue; Liu, Zhichang; Hartlieb, Karel J.; Carmieli, Ranaan; Wasielewski, Michael R.; Stoddart, J. Fraser

    2012-01-01

    The kinetics and thermodynamics of intramolecular electron transfer (IET) can be subjected to redox control in a bistable [2]rotaxane comprised of a dumbbell component containing an electron-rich 1,5-dioxynaphthalene (DNP) unit and an electron-poor phenylene-bridged bipyridinium (P-BIPY2+) unit and a cyclobis (paraquat-p-phenylene) (CBPQT4+) ring component. The [2]rotaxane exists in the ground-state co-conformation (GSCC) wherein the CBPQT4+ ring encircles the DNP unit. Reduction of the CBPQT4+ leads to the CBPQT2(•+) diradical dication while the P-BIPY2+ unit is reduced to its P-BIPY•+ radical cation. A radical-state co-conformation (RSCC) results from movement of the CBPQT2(•+) ring along the dumbbell to surround the P-BIPY•+ unit. This shuttling event induces IET to occur between the pyridinium redox centers of the P-BIPY•+ unit, a property which is absent between these redox centers in the free dumbbell and in the 1∶1 complex formed between the CBPQT2(•+) ring and the radical cation of methyl-phenylene-viologen (MPV•+). Using electron paramagnetic resonance (EPR) spectroscopy, the process of IET was investigated by monitoring the line broadening at varying temperatures and determining the rate constant (kET = 1.33 × 107 s-1) and activation energy (ΔG‡ = 1.01 kcal mol-1) for electron transfer. These values were compared to the corresponding values predicted, using the optical absorption spectra and Marcus–Hush theory. PMID:22685213

  10. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    DEFF Research Database (Denmark)

    Holland, D.M.P.; Shaw, D.A.; Stener, Mauro

    2016-01-01

    absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...

  11. Mixed valence transition metal 2D-oxides: Comparison between delafossite and crednerite compounds

    Science.gov (United States)

    Martin, Christine; Poienar, Maria

    2017-08-01

    Transition metal oxides offer large opportunities to study relationships between structures and properties. Indeed these compounds crystallize in numerous frameworks corresponding to different dimensionalities and, accordingly, show a huge variety of properties (as high Tc superconductivity, colossal magnetoresistivity, multiferroicity..). The control of the oxidation state of the transition metal, via the monitoring of the oxygen content, is of prime importance to understand and optimize the properties, due to the strong coupling that exists between the lattice and the charges and spins of the transition metals. In this large playground for chemists, we reinvestigated several 2D-compounds derived from delafossite structure. Considering this paper as a very short review, we report here the results obtained on CuMO2 compounds (with M = Cr, Mn or Mn+Cu) by using a combination of techniques, as X-ray, neutrons and/or electrons diffraction on poly-crystals for structural characterisations that are correlated with electrical and/or magnetic properties. The complementarity of studies is also addressed by the synthesis and characterization of single crystals in addition to poly-crystals. Moreover the comparison of the structures of similar Cr and Mn based oxides highlights the crucial role of the Jahn-Teller effect of trivalent manganese to lift the degeneracy, which is responsible of the magnetic frustration in CuCrO2.

  12. Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen

    Science.gov (United States)

    Malone, C. P.; Johnson, P. V.; Liu, X.; Ajdari, B.; Muleady, S.; Kanik, I.; Khakoo, M. A.

    2012-12-01

    Collisions between electrons and neutral N2 molecules result in emissions that provide an important diagnostic probe for understanding the ionospheric energy balance and the effects of space weather in upper atmospheres. Also, transitions to singlet ungerade states cause N2 to be a strong absorber of solar radiation in the EUV spectral range where many ro-vibrational levels of these Rydberg-valence (RV) states are predissociative. Thus, their respective excitation and emission cross sections are important parameters for understanding the [N]/[N2] ratio in the thermosphere of nitrogen dominated atmospheres. The following work provides improved constraints on absolute and relative excitation cross sections of numerous RV states of N2, enabling more physically accurate atmospheric modeling. Here, we present recent integral cross sections (ICSs) for electron impact excitation of RV states of N2 [6], which were based on the differential cross sections (DCSs) derived from electron energy-loss (EEL) spectra of [5]. This work resulted in electronic excitation cross sections over the following measured vibrational levels: b 1Πu (v‧=0-14), c3 1Πu (v‧=0-3), o3 1Πu (v‧=0-3), b‧ 1Σu+ (v‧=0-10), c‧4 1Σu+ (v‧=0-3), G 3Πu (v‧=0-3), and F 3Πu (v‧=0-3). We further adjusted the cross sections of the RV states by extending the vibronic contributions to unmeasured v‧-levels via the relative excitation probabilities (REPs) as discussed in [6]. This resulted in REP-scaled ICSs over the following vibrational levels for the singlet ungerade states: b(0-19), c3(0-4), o3(0-4), b‧(0-16), and c‧4(0-8). Comparison of the ICSs of [6] with available EEL based measurements, theoretical calculations, and emission based work generally shows good agreement within error estimations, except with the recent reevaluation provided by [1]. Further, we have extended these results, using the recent EEL data of [3], to include the unfolding of better resolved features above ~13

  13. Core levels, valence band structure and unoccupied states of clean InN surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Himmerlich, Marcel; Eisenhardt, Anja; Schaefer, Juergen A.; Krischok, Stefan [Institut fuer Physik and Institut fuer Mikro- und Nanotechnologien, TU Ilmenau (Germany)

    2008-07-01

    In this study we used a surface analytics system directly connected to a MBE growth module to study the surface properties of thin InN films. The samples were prepared by plasma assisted molecular beam epitaxy on GaN/Al{sub 2}O{sub 3}(0001) templates and exhibited a 2 x 2 reconstruction after growth. The prepared samples were analysed by photoelectron spectroscopy as well as electron energy loss spectroscopy (EELS). For the occupied states, a very good agreement to available theoretical calculations is found. Although, the valence band maximum is located at 1.6 eV, indicating strong downward band bending of {proportional_to}0.9 eV, photoemission is detected up to E{sub F}. This indicates that the Fermi level is pinned above the conduction band minimum, as recently predicted. The spin-orbit splitting of the In 4d level at 17.8 eV could be resolved using He II radiation. Furthermore, from the fine structure of the secondary electron cascade peak we extract the energy of different unoccupied states 0 eV to 9 eV above the vacuum level. These measurements enable us to identify features in the InN EELS spectra, with a loss energy larger than 16 eV, as interband transitions from the In 4d level.

  14. Study of iron valence state and position in sub-site by Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Uhm, Young Rang; Lim, Jae Cheong; KIm, Chul Sung [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Son, Kwang Jae [Kookmin Univ., Seoul (Korea, Republic of)

    2014-05-15

    The magnetic ordering temperature and the magnitude of the magnetic fields at the iron sites of YIG can be influenced by substituting, either partially or totally, the Fe{sup 3+} ions at the octahedral and/or the tetrahedral sites with magnetic or diamagnetic ions, and/or by substitution the Y{sup 3+} ions at the dodecahedral sites with magnetic rare earth ions. It has been known for some time that Moessbauer spectroscopy is a powerful method by which iron-containing garnets can be studied. We report here on the synthesis of the compounds with garnet-related structures of composition Y{sub 3}Fe{sub 4.5}Cr{sub 0.5}O{sub 12} and its examination by {sup 57}Fe Moessbauer spectroscopy. The chromium in compounds of the Y{sub 3}Fe{sub 4.5}Cr{sub 0.5}O{sub 12} is distributed at an octahedral site. The Moessbauer spectra can be analyzed using 3 or 4 sets of six Lorentzians with increasing amount of Cr{sup 3+} compounds in this system. It results from the distribution ({sub 4}C{sub n}) of Fe{sup 3+} and Cr{sup 3+} at an octahedral site. A comparative study of ferrous tablets of Dynabi was carried out using Moessbauer spectroscopy. The obtained results revealed the presence of ferrous (Fe{sup 2+}) gluconate and ferrous fumarate in a sample. This observation is important to better control the iron state in such medicaments because their pharmaceutical effect in the body is related to the form and valence of iron. The Cr-containing yttrium iron garnet (YIG), and the exchange interactions and site distributions were studied using {sup 57}Fe Moessbauer spectroscopy. The obtained results revealed the presence of ferrous (Fe{sup 2+}) gluconate and ferrous fumarate in the sample. This observation is important better control the iron state in such medicaments because their pharmaceutical effect in the body is related to the form and valence of iron.

  15. Band width and multiple-angle valence-state mapping of diamond

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

  16. Versatile Reactivity and Theoretical Evaluation of Mono- and Dinuclear Oxidovanadium(V) Compounds of Aroylazines: Electrogeneration of Mixed-Valence Divanadium(IV,V) Complexes.

    Science.gov (United States)

    Dash, Subhashree P; Roy, Satabdi; Mohanty, Monalisa; Carvalho, M Fernanda N N; Kuznetsov, Maxim L; Pessoa, João Costa; Kumar, Amit; Patil, Yogesh P; Crochet, Aurélien; Dinda, Rupam

    2016-09-06

    The substituted hydrazones H2L(1-4) (L(1-4) = dibasic tridentate ONO(2-) donor ligands) obtained by the condensation of 2-hydroxy-1-naphthaldehyde and 2-aminobenzoylhydrazine (H2hnal-abhz) (H2L(1)) , 2-hydroxy-1-naphthaldehyde and 2-hydroxybenzoylhydrazine (H2hnal-hbhz) (H2L(2)), 2-hydroxy-1-acetonaphthone and benzoylhydrazine (H2han-bhz) (H2L(3)), or 2-hydroxy-1-acetonaphthone and 2-aminobenzoylhydrazine (H2han-abhz) (H2L(4)) are prepared and characterized. Reaction of ammonium vanadate with the appropriate H2L(1-4) results in the formation of oxidoethoxidovanadium(V) [V(V)O(OEt)(L(1-4))] (1-4) complexes. All compounds are characterized in the solid state and in solution by spectroscopic techniques (IR, UV-vis, (1)H, (13)C, and (51)V NMR, and electrospray ionization mass spectrometry). Single-crystal X-ray diffraction analysis of 1, 3, and 4 confirms the coordination of the corresponding ligands in the dianionic (ONO(2-)) enolate tautomeric form. In solution, the structurally characterized [V(V)O(OEt)(L)] compounds transform into the monooxido-bridged divanadium(V,V) [(V(V)OL)2-μ-O] complexes, with the processes being studied by IR and (1)H, (13)C, and (51)V NMR. The density functional theory (DFT) calculated Gibbs free energy of reaction 2[V(V)O(OEt)(L(4))] + H2O ⇆ [(V(V)OL(4))2-μ-O] + 2EtOH is only 2-3 kcal mol(-1), indicating that the dinuclear complexes may form in a significant amount. The electrochemical behavior of the complexes is investigated by cyclic voltammetry, with the V(V)-V(IV) E1/2(red) values being in the range 0.27-0.44 V (vs SCE). Upon controlled potential electrolysis, the corresponding (L)(O)V(IV)-O-V(V)(O)(L) mixed-valence species are obtained upon partial reduction of the [(V(V)OL)2-μ-O] complexes formed in solution, and some spectroscopic characteristics of these dinuclear mixed-valence complexes are investigated using DFT calculations and by electron paramagnetic resonance (EPR), with the formation of V(IV)-O-V(V) species being

  17. Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes.

    Science.gov (United States)

    Calzado, Carmen J; Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Arino, Alejandro; Suaud, Nicolas

    2008-07-01

    Modeling the properties of high-nuclearity, high-electron-population, mixed-valence (MV) magnetic systems remains one of the open challenges in molecular magnetism. In this work, we analyze the magnetic properties of a series of polyoxovananadate clusters of formula [V 18O 42] (12-) and [V 18O 42] (4-). The first compound is a fully localized spin cluster that contains 18 unpaired electrons located at the metal sites, while the second one is a MV cluster with 10 unpaired electrons largely delocalized over the 18 metal sites. A theoretical model that takes into account the interplay between electron transfer and magnetic exchange interactions is developed to explain the unexpected enhancement of the antiferromagnetic coupling when the number of unpaired electrons is reduced from 18 to 10 in these clusters. In the MV area, these systems represent the most complex magnetic clusters studied theoretically so far. Because of the high complexity of the systems, the number of relevant parameters is too large for a conventional model Hamiltonian approach. We therefore perform a theoretical study that combines ab initio calculations with the model Hamiltonian. In this way, we use ab initio calculations performed on small fragments of the cluster to lower the degrees of freedom of the parameter set of the model Hamiltonian that operates in the whole MV cluster. This approach shows the usefulness of combining ab initio calculations with model Hamiltonians in order to explore the magnetic properties of large and complex molecular systems, emphasizing the key role played by the electron transfer in these model magnetic materials.

  18. Frustrated spin-1/2 molecular magnetism in the mixed-valence antiferromagnets Ba3M Ru2O9 (M =In , Y, Lu)

    Science.gov (United States)

    Ziat, D.; Aczel, A. A.; Sinclair, R.; Chen, Q.; Zhou, H. D.; Williams, T. J.; Stone, M. B.; Verrier, A.; Quilliam, J. A.

    2017-05-01

    We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron-scattering measurements on three members of the family Ba3M Ru2O9 , where M =In , Y, and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocks form a frustrated, quasi-two-dimensional triangular lattice. Our zero- and longitudinal-field μ SR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero-field muon spin polarization indicative of long-range magnetic order in the Lu sample. The static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.

  19. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)

    Science.gov (United States)

    Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

    2017-08-01

    In this work, explicitly correlated second order N-electron valence state perturbation theory (NEVPT2-F12) has been derived and implemented for the first time. The NEVPT2-F12 algorithm presented here is based on a fully internally contracted wave function and includes the correction of semi-internal excitation subspaces. The algorithm exploits the resolution of identity (RI) approximation to improve the computational efficiency. The overall O(N5) scaling of the computational effort is documented. In Sec. III, the dissociation processes of diatomic molecules and the singlet-triplet gap of several systems are studied. For all relative energies studied in this work, the errors with respect to the complete basis set (CBS) limit for the NEVPT2-F12 method are within 1 kcal/mol. For moderately sized active spaces, the computational cost of a RI-NEVPT2-F12 correlation energy calculation for each root is comparable to a closed-shell RI-MP2-F12 calculation on the same system.

  20. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study

    OpenAIRE

    Endres, James; Egger, David A.; Kulbak, Michael; Kerner, Ross A.; Zhao, Lianfeng; Silver, Scott H.; Hodes, Gary; Rand, Barry P.; Cahen, David; Kronik, Leeor; Kahn, Antoine

    2016-01-01

    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory lead...

  1. Teleportations of Mixed States and Multipartite Quantum States

    Institute of Scientific and Technical Information of China (English)

    YU Chang-Shui; WANG Ya-Hong; SONG He-Shan

    2007-01-01

    In this paper, we propose a protocol to deterministically teleport an unknown mixed state of qubit by utilizing a maximally bipartite entangled state of qubits as quantum channel. Ifa non-maximally entangled bipartite pure state is employed as quantum channel, the unknown mixed quantum state of qubit can be teleported with 1 - √1 - C2 probability, where C is the concurrence of the quantum channel. The protocol can also be generalized to teleport a mixed state of qudit or a multipartite mixed state. More important purpose is that, on the basis of the protocol, the teleportation of an arbitrary multipartite (pure or mixed) quantum state can be decomposed into the teleportation of each subsystem by employing separate entangled states as quantum channels. In the case of deterministic teleportation,Bob only needs to perform unitary transformations on his single particles in order to recover the initial teleported multipartite quantum state.

  2. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

    Science.gov (United States)

    Grebenshchikov, Sergy Yu.

    2013-06-01

    The absorption spectrum of CO2 in the wavelength range 120-160 nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled potential energy surfaces of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermally averaged spectrum, calculated for T = 190 K via Boltzmann averaging of optical transitions from many initial rotational states, accurately reproduces the experimental spectral envelope, consisting of a low and a high energy band, the positions of the absorption maxima, their FWHMs, peak intensities, and frequencies of diffuse structures in each band. Contributions of the vibronic interactions due to Renner-Teller coupling, conical intersections, and the Herzberg-Teller effect are isolated and the calculated bands are assigned in terms of adiabatic electronic states. Finally, diffuse structures in the calculated bands are vibronically assigned using wave functions of the underlying resonance states. It is demonstrated that the main progressions in the high energy band correspond to consecutive excitations of the pseudorotational motion along the closed loop of the CI seam, and progressions differ in the number of nodes along the radial mode perpendicular to the closed seam. Irregularity of the diffuse peaks in the low energy band is interpreted as a manifestation of the carbene-type "cyclic" OCO minimum.

  3. EXAFS, XANES, and DFT study of the mixed-valence compound YMn2O5 : Site-selective substitution of Fe for Mn

    Science.gov (United States)

    Wunderlich, F.; Leisegang, T.; Weißbach, T.; Zschornak, M.; Stöcker, H.; Dshemuchadse, J.; Lubk, A.; Führlich, T.; Welter, E.; Souptel, D.; Gemming, S.; Seifert, G.; Meyer, D. C.

    2010-07-01

    In YMn2O5 , the Mn atoms occupy two nonequivalent Wyckoff sites within the unit cell exhibiting different oxygen coordinations, i.e., the system can be characterized as a mixed-valence compound. For the formation of the orthorhombic crystal structure, Jahn-Teller distortions are assumed to play an important role. In this study, we aimed at the investigation of the crystal structure changes upon the substitution of Mn by the non-Jahn-Teller cation Fe3+ . Therefore, we synthesized a series of YMn2-xFexO5 powder samples with x=0 , 0.5, and 1 by a citrate technique. We utilized extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) analysis as well as density-functional theory (DFT) to investigate the two nonequivalent Wyckoff sites within the orthorhombic crystal structure (confirmed for all compositions) occupied by transition-metal atoms. For quantitative determination of structural short-range order, all plausible options of substitution of Fe for Mn are discussed. On the basis of these evaluations, the EXAFS and XANES behavior is analyzed and appropriate crystallographic weights are assigned to the subset of structural models in accordance with the experimental data. From EXAFS analysis, using multiple-scattering theory, we conclude only the 4h Wyckoff site to be occupied by Fe [occupancy refined is (100±3)% in case of x=1 ]. Furthermore, taking the XANES spectra into account, we are able to verify the EXAFS results and additionally explain the differences in the MnK XANES spectra in dependence on x to be caused by changes in the dipole transitions to 4p final states. From quantitative pre-edge analysis an oxidation number of +4 for the Mn atom for x=1 is determined whereas the Fe valence is shown to be unchanged. Since the substitution process only involves one Wyckoff site, the experimentally observed limit to a maximum amount of x=1 is explained. Additionally, a possible disorder, discussed in the literature, is not

  4. Mixed Symmetry Isomeric States in Nuclei

    Institute of Scientific and Technical Information of China (English)

    LONG Gui-Lu; RUAN Dong; LI Yan-Song; TU Chang-Cun; TIAN Lin; JI Hua-Ying; ZHU Sheng-Jiang; ZHAO En-Guang; LIU Feng-Ying; ZHANG Jin-Fu

    2002-01-01

    Mixed symmetry states are studied in the framework of the neutron-proton interacting boson model. It is found that some of the mixed symmetry states with moderate high spins change very fast with respect to the Majorana interaction. Under certain conditions, they become the yrast state or yrare state. These states are difficult to decay and become very stable. This study suggests that a possible new mode of isomers may exist due to the special nature in their proton and neutron degrees of freedom.

  5. Physical properties and valence state of cerium in the filled skutterudite CePt₄Ge₁₂.

    Science.gov (United States)

    Gumeniuk, R; Kvashnina, K O; Schnelle, W; Nicklas, M; Borrmann, H; Rosner, H; Skourski, Y; Tsirlin, A A; Leithe-Jasper, A; Grin, Yu

    2011-11-23

    Electronic, magnetic, and transport properties of the filled platinum-germanium skutterudite CePt₄Ge₁₂ are investigated. High resolution x-ray absorption spectroscopy measurements at the cerium L(III) edge demonstrate that CePt₄Ge₁₂ in this compound has a temperature-independent valence close to three. However, magnetic susceptibility, thermopower, Hall effect, and electronic specific heat reveal a broad maximum at Tmax D 65-80 K, suggesting the presence of valence fluctuations. The Sommerfeld coefficient γ = 105 mJ mol⁻¹ K⁻², deduced from specific heat, indicates moderately enhanced band masses for CePt₄Ge₁₂. We discuss these findings and conclude that CePt₄Ge₁₂ represents a system at the border between intermediate valence (IV) and Kondo lattice behavior. In addition, the lattice specific heat and the thermal conductivity are discussed with respect to the vibrational dynamics of Ce in the [Pt₄Ge₁₂] framework.

  6. [V16O38(CN)]9–: a soluble mixed-valence redox-active building block with strong antiferromagnetic coupling.

    Science.gov (United States)

    Keene, Tony D; D'Alessandro, Deanna M; Krämer, Karl W; Price, Jason R; Price, David J; Decurtins, Silvio; Kepert, Cameron J

    2012-09-03

    A new discrete [V(16)O(38)(CN)](9-) cluster, which displays the hitherto unknown 8- charge on the cluster shell and is the first to encapsulate the cyanide anion, has been synthesized and characterized by IR and UV/vis/near-IR spectroscopy, electrochemistry, and magnetic susceptibility measurements. Bond valence sum calculations conducted on the basis of the crystal structure analysis of K(9)[V(16)O(38)(CN)]·13H(2)O confirm that this new member of the polyoxovanadate series is a mixed-valence complex. The intervalence charge transfer bands arising from intrametal interactions reveal that a localized (class II) assignment is appropriate for the cluster; however, a small degree of electronic delocalization is present. Interesting possibilities exist for the incorporation of this unit into higher dimensionality framework structures, where the redox, optical, and magnetic properties can be exploited and tuned.

  7. Mixed State Geometric Phase from Thomas Rotations

    CERN Document Server

    Lévai, Peter

    2003-01-01

    It is shown that Uhlmann's parallel transport of purifications along a path of mixed states represented by $2\\times 2$ density matrices is just the path ordered product of Thomas rotations. These rotations are invariant under hyperbolic translations inside the Bloch sphere that can be regarded as the Poincar\\'e ball model of hyperbolic geometry. A general expression for the mixed state geometric phase for an {\\it arbitrary} geodesic triangle in terms of the Bures fidelities is derived. The formula gives back the solid angle result well-known from studies of the pure state geometric phase. It is also shown that this mixed state anholonomy can be reinterpreted as the pure state non-Abelian anholonomy of entangled states living in a suitable restriction of the quaternionic Hopf bundle. In this picture Uhlmann's parallel transport is just Pancharatnam transport of quaternionic spinors.

  8. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  9. Fast mental states decoding in mixed reality.

    Directory of Open Access Journals (Sweden)

    Daniele eDe Massari

    2014-11-01

    Full Text Available The combination of Brain-Computer Interface technology, allowing online monitoring and decoding of brain activity, with virtual and mixed reality systems may help to shape and guide implicit and explicit learning using ecological scenarios. Real-time information of ongoing brain states acquired through BCI might be exploited for controlling data presentation in virtual environments. In this context, assessing to what extent brain states can be discriminated during mixed reality experience is critical for adapting specific data features to contingent brain activity. In this study we recorded EEG data while participants experienced a mixed reality scenario implemented through the eXperience Induction Machine (XIM. The XIM is a novel framework modeling the integration of a sensing system that evaluates and measures physiological and psychological states with a number of actuators and effectors that coherently reacts to the user's actions. We then assessed continuous EEG-based discrimination of spatial navigation, reading and calculation performed in mixed reality, using LDA and SVM classifiers. Dynamic single trial classification showed high accuracy of LDA and SVM classifiers in detecting multiple brain states as well as in differentiating between high and low mental workload, using a 5 s time-window shifting every 200 ms. Our results indicate overall better performance of LDA with respect to SVM and suggest applicability of our approach in a BCI-controlled mixed reality scenario. Ultimately, successful prediction of brain states might be used to drive adaptation of data representation in order to boost information processing in mixed reality.

  10. Optimal sequential state discrimination between two mixed quantum states

    Science.gov (United States)

    Namkung, Min; Kwon, Younghun

    2017-08-01

    Recently, sequential state discrimination, as a quantum-key distribution protocol, has been proposed for multiple receivers. A previous study [J. A. Bergou et al., Phys. Rev. Lett. 111, 100501 (2013), 10.1103/PhysRevLett.111.100501] showed that every receiver could successfully perform a sequential state discrimination of two pure states with identical prior probabilities. In this study, we extend the sequential state discrimination to mixed states with arbitrary prior probability. First, we analytically obtain the condition of the receiver's optimal measurement. In addition, we show that the optimal probability for every receiver to share the mixed state prepared by the sender is not zero. Furthermore, we compare the sequential state discrimination to the strategies of quantum reproducing and quantum broadcasting. We find that there are cases in which, unlike that of the pure state, the sequential state discrimination of mixed states shows a better performance than the other strategies.

  11. [2.2]paracyclophane-bridged mixed-valence compounds: application of a generalized Mulliken-Hush three-level model.

    Science.gov (United States)

    Amthor, Stephan; Lambert, Christoph

    2006-01-26

    A series of [2.2]paracylophane-bridged bis-triarylamine mixed-valence (MV) radical cations were analyzed by a generalized Mulliken-Hush (GMH) three-level model which takes two transitions into account: the intervalence charge transfer (IV-CT) band which is assigned to an optically induced hole transfer (HT) from one triarylamine unit to the second one and a second band associated with a triarylamine radical cation to bridge (in particular, the [2.2]paracyclophane bridge) hole transfer. From the GMH analysis, we conclude that the [2.2]paracyclophane moiety is not the limiting factor which governs the intramolecular charge transfer. AM1-CISD calculations reveal that both through-bond as well as through-space interactions of the [2.2]paracyclophane bridge play an important role for hole transfer processes. These electronic interactions are of course smaller than direct pi-conjugation, but from the order of magnitude of the couplings of the [2.2]paracyclophane MV species, we assume that this bridge is able to mediate significant through-space and through-bond interactions and that the cyclophane bridge acts more like an unsaturated spacer rather than a saturated one. From the exponential dependence of the electronic coupling V between the two triarylamine localized states on the distance r between the two redox centers, we infer that the hole transfer occurs via a superexchange mechanism. Our analysis reveals that even significantly longer pi-conjugated bridges should still mediate significant electronic interactions because the decay constant beta of a series of pi-conjugated MV species is small.

  12. Maximally entangled mixed states made easy

    CERN Document Server

    Aiello, A; Voigt, D; Woerdman, J P

    2006-01-01

    We show that, contrarily to a recent claim [M. Ziman and V. Bu\\v{z}ek, Phys. Rev. A. \\textbf{72}, 052325 (2005)], it is possible to achieve maximally entangled mixed states of two qubits from the singlet state via the action of local nonunital quantum channels. Moreover, we present a simple, feasible linear optical implementation of one of such channels.

  13. Coexistence of bound and virtual-bound states in shallow-core to valence x-ray spectroscopies

    Science.gov (United States)

    Sen Gupta, Subhra; Bradley, J. A.; Haverkort, M. W.; Seidler, G. T.; Tanaka, A.; Sawatzky, G. A.

    2011-08-01

    With the example of the non-resonant inelastic x-ray scattering (NIXS) at the O45 edges (5d→5f) of the actinides, we develop the theory for shallow-core to valence excitations, where the multiplet spread is larger than the core-hole attraction, such as if the core and valence orbitals have the same principal quantum number. This involves very strong final state configuration interaction (CI), which manifests itself as huge reductions in the Slater-Condon integrals, needed to explain the spectral shapes within a simple renormalized atomic multiplet theory. But more importantly, this results in a cross-over from bound (excitonic) to virtual-bound excited states with increasing energy, within the same core-valance multiplet structure, and in large differences between the dipole and high-order multipole transitions, as observed in NIXS. While the bound states (often higher multipole allowed) can still be modeled using local cluster-like models, the virtual-bound resonances (often dipole-allowed) cannot be interpreted within such local approaches. This is in stark contrast to the more familiar core-valence transitions between different principal quantum number shells, where all the final excited states almost invariably form bound core-hole excitons and can be modeled using local approaches. The possibility of observing giant multipole resonances for systems with high angular momentum ground states is also predicted. The theory is important to obtain ground state information from core-level x-ray spectroscopies of strongly correlated transition metal, rare-earth, and actinide systems.

  14. Charge transfer phase transition with reversed thermal hysteresis loop in the mixed-valence Fe9[W(CN)8]6·xMeOH cluster.

    Science.gov (United States)

    Chorazy, Szymon; Podgajny, Robert; Nogaś, Wojciech; Nitek, Wojciech; Kozieł, Marcin; Rams, Michał; Juszyńska-Gałązka, Ewa; Żukrowski, Jan; Kapusta, Czesław; Nakabayashi, Koji; Fujimoto, Takashi; Ohkoshi, Shin-ichi; Sieklucka, Barbara

    2014-04-04

    A bimetallic pentadecanuclear cyanido-bridged {Fe9[W(CN)8]6 (MeOH)24}·xMeOH cluster of an Fe(II/III)-W(IV/V) mixed valence nature, reveals a reversible single-crystal-to-single-crystal transformation, concomitant with metal-to-metal charge transfer between Fe and W ions. The dominance of (HS)Fe(II)-NC-W(V) units at a high temperature, and (HS)Fe(III)-NC-W(IV) units at a low temperature, leads to an unprecedented reversed thermal hysteresis loop in magnetic measurements.

  15. Quantum Darwinism for mixed-state environment

    Science.gov (United States)

    Quan, Haitao; Zwolak, Michael; Zurek, Wojciech

    2009-03-01

    We exam quantum darwinism when a system is in the presence of a mixed environment, and we find a general relation between the mutual information for the mixed-state environment and the change of the entropy of the fraction of the environment. We then look at a particular solvable model, and we numerically exam the time evolution of the ``mutual information" for large environment. Finally we discuss about the exact expressions for all entropies and the mutual information at special time.

  16. Maximally entangled state can be a mixed state

    CERN Document Server

    Li, Zong-Guo; Fei, Shao-Ming; Fan, Heng; Liu, W M

    2009-01-01

    We present mixed maximally entangled states in d\\otimes d' (d'\\geq 2d) spaces. This result is beyond the generally accepted fact that all maximally entangled states are pure. These states possess important properties of the pure maximally entangled states in $d\\otimes d$ systems, for example, they can be used as a resource for faithful teleportation, their local distinguishability property is also the same as the pure states case. On the other hand, one advantage of these mixed maximally entangled states is that the decoherence induced by certain noisy quantum channel does not destroy their entanglement. Thus one party of these mixed states can be sent through this channel to arbitrary distance while still keeping them as a valuable resource for quantum information processing. We also propose a scheme to prepare these states and confirm their advantage in NMR physical system.

  17. Health Representations, Perceived Valence, and Concept Associations for Symbols as Food Cues: A Mixed-Methods Approach.

    Science.gov (United States)

    Thomas, Erica L; Puig Ribera, Anna; Senye-Mir, Anna; Eves, Frank F

    2016-11-01

    Researchers have experimented with a range of point-of-purchase (PoP) interventions in supermarkets, restaurants, and cafeterias. In general, these interventions have employed written materials. This research tested symbols to visually summarize information about the (un)healthiness of food. Study one explored health representations and valence associated with the image of a heart, a bathroom scale, and a running shoe using qualitative field interviews (N = 1200). Study two explored accessibility of a priori concept associations for two of those images, stratified by valence, in a computerized response latency task (N = 40). Study one indicted that the heart was best linked to its intended theme "heart health." Concerning valence, the heart was seen as both positive and negative whereas the scale was less likely to be viewed as positive relative to the running shoe. In study two, the heart was linked to five of the six a priori concepts and there was evidence that three of these were more accessible. Overall, the heart was better linked to positive poles than negative ones. A heart symbol may be useful to prompt heart healthy choices at the PoP. There was evidence that a scale may bias choice away from undesirable foods.

  18. A detailed aerosol mixing state model for investigating interactions between mixing state, semivolatile partitioning, and coagulation

    Directory of Open Access Journals (Sweden)

    J. Lu

    2010-01-01

    Full Text Available A new method for describing externally mixed particles, the Detailed Aerosol Mixing State (DAMS representation, is presented in this study. This novel method classifies aerosols by both composition and size, using a user-specified mixing criterion to define boundaries between compositional populations. Interactions between aerosol mixing state, semivolatile partitioning, and coagulation are investigated with a Lagrangian box model that incorporates the DAMS approach. Model results predict that mixing state affects the amount and types of semivolatile organics that partition to available aerosol phases, causing external mixtures to produce a more size-varying composition than internal mixtures. Both coagulation and condensation contribute to the mixing of emitted particles, producing a collection of multiple compositionally distinct aerosol populations that exists somewhere between the extremes of a strictly external or internal mixture. The selection of mixing criteria has a significant impact on the size and type of individual populations that compose the modeled aerosol mixture.

  19. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    Energy Technology Data Exchange (ETDEWEB)

    Tsukerblat, Boris, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Ben-Gurion University of the Negev, Beer-Sheva (Israel); Palii, Andrew, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Institute of Applied Physics, Academy of Sciences of Moldova, Kishinev (Moldova, Republic of); Clemente-Juan, Juan Modesto; Coronado, Eugenio [Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, Paterna (Spain)

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(II) + 2Ru(III)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  20. Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.

    Science.gov (United States)

    Yang, Zhong-Zhi; Wang, Jian-Jiang; Zhao, Dong-Xia

    2014-09-05

    To promote accuracy of the atom-bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc-Zn, Y-Cd, and Lu-Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO-3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy.

  1. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl.

    Science.gov (United States)

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ~95,000 cm(-1).

  2. The bulk valence state of Fe and the origin of water in chondrites

    Science.gov (United States)

    Sutton, S.; Alexander, C. M. O'D.; Bryant, A.; Lanzirotti, A.; Newville, M.; Cloutis, E. A.

    2017-08-01

    There is abundant petrologic evidence for the oxidation of Fe during the aqueous alteration of chondrites, and water must have been the oxidant for this process. The H2 lost from the chondrite parent bodies as a result of Fe oxidation would have been isotopically very light, enriching any residual water in D. The extents of the D enrichments will have depended on the fractions of water consumed and the temperatures during Fe oxidation. Here we have estimated the likely ranges of water consumed by Fe oxidation in the CI, CM, CR and LL parent bodies, as well as the likely range of changes in water H isotopic compositions this would have produced. We first used Fe XANES to determine the Fe valences of bulk meteorite powders in Orgueil (CI1), a number of CMs and CRs that experienced varying degrees of alteration, and Semarkona (LL3.00). The total ranges of bulk Fe valences we obtained were: Orgueil 2.77, CMs 2.40-2.63, CRs 1.46-2.54, and Semarkona 2.10. Combining previous estimates of the present water/OH contents of our samples with the present bulk Fe valences and an estimated range of initial bulk Fe valences, we estimate the likely ranges of fractional water losses to have been: Orgueil 15-26%, Semarkona 73-83%, CMs 23-48%, and CRs 39-62%. The associated maximum and minimum changes in the H isotopic compositions of the remaining water were estimated assuming the equilibrium H2-H2O isotopic fractionation factor, Rayleigh fractionation of the H2, and oxidation temperatures of 0-200 °C. Using previous estimates of the water H isotopic compositions in the chondrites, the ranges of estimated δD values for the initial chondritic waters are: Orgueil -672‰ to -422‰, CMs -676‰ to -493‰, CRs -527‰ to -56‰, and Semarkona -527‰ to 154‰. The CI, CM, CR and ordinary chondrites all accreted water with similar H isotopic compositions that were distinct from the compositions of comets or Saturn's moon Enceladus. Thus, the carbonaceous chondrites are unlikely to

  3. Entanglement of spin coherent mixed states

    Science.gov (United States)

    Mansour, Mostafa; Hassouni, Yassine

    2016-04-01

    In this paper, we quantify the amount of entanglement of bipartite mixed states represented by a statistical mixture of the more general type of two-qubit non-orthogonal states of the form: |ψi>=ui|χi>⊗|ηi>+vi|χi>⊗|ηi‧>+wi|χi‧>⊗|ηi>+zi|χi‧>⊗|ηi‧>, constructed by linearly independent spin coherent states. We use the concurrence as a measure of entanglement and we study its behavior in terms of the amplitudes of SU(2) coherent states.

  4. Conservation laws and evolution of pure states into mixed states

    Science.gov (United States)

    Liu, Jun

    1993-09-01

    Using the formulation of Banks, Peskin and Susskind (BPS), evolution equations are constructed for the quantum mechanical density matrix ϱ with operators which do not commute with the hamiltonian. These equations evolve pure states into mixed states, preserve the normalization and positivity of ϱ, and most importantly, conserve energy. Thus, these examples show that the conservation laws do not necessarily forbid the evolution of pure states into mixed states, in contrast to the case of a quantum mechanical system with random sources studied specifically by BPS. It remains to generalize these quantum mechanical examples to the more interesting case of quantum field theory.

  5. Microscopic Examinations of Co Valences and Spin States in Electron-Doped LaCoO3

    Science.gov (United States)

    Tomiyasu, Keisuke; Koyama, Syun-Ichi; Watahiki, Masanori; Sato, Mika; Nishihara, Kazuki; Takahashi, Yuki; Onodera, Mitsugi; Iwasa, Kazuaki; Nojima, Tsutomu; Nojiri, Hiroyuki; Okamoto, Jun; Huang, Di-Jing; Yamasaki, Yuuichi; Nakao, Hironori; Murakami, Youichi

    2016-09-01

    We studied the Co valences and spin states in electron-doped LaCo1-yTeyO3 by measuring X-ray absorption spectra and electron spin resonance. The low-temperature insulating state involves the low-spin Co3+ state (S = 0) and the high-spin Co2+ state, where the latter is described by g = 3.8 and jeff = 1/2. The results, in concurrence with the electron-hole asymmetry confirmed in the electrical resistivity, coincide with the spin-blockade phenomenon in this system. Furthermore, we discuss the g factor in terms of the strong covalent-bonding nature and consider multiple origins of this phenomenon.

  6. Development of hard X-ray photoelectron SPLEED-based spectrometer applicable for probing of buried magnetic layer valence states

    Energy Technology Data Exchange (ETDEWEB)

    Kozina, Xeniya, E-mail: kozina@uni-mainz.de [Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Ikenaga, Eiji [Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Viol Barbosa, Carlos Eduardo; Ouardi, Siham; Karel, Julie [Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden (Germany); Yamamoto, Masafumi [Division of Electronics for Informatics, Hokkaido University, Sapporo 060-0814 (Japan); Kobayashi, Keisuke [Japan Atomic Energy Agency, SPring-8, Hyogo 679-5148 (Japan); Elmers, Hans Joachim; Schönhense, Gerd [Institut für Physik, Johannes Gutenberg – Universität, 55099 Mainz (Germany); Felser, Claudia [Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden (Germany)

    2016-08-15

    Highlights: • A high-voltage compatible spin-HAXPES detector based on SPLEED from W(001) has been developed. • Magnetic properties of a TMR device were studied by core-level photoemission on the Fe 2p{sub 3/2} states. • The developed instrument enabled probing of buried layers in the region of the valence states. - Abstract: A novel design of high-voltage compatible polarimeter for spin-resolved hard X-ray photoelectron spectroscopy (Spin-HAXPES) went into operation at beamline BL09XU of SPring-8 in Hyogo, Japan. The detector is based on the well-established principle of electron diffraction from a W(001) single-crystal at a scattering energy of 103.5 eV. It's special feature is that it can be operated at a high negative bias potential up to 10 kV, necessary to access the HAXPES range. The polarimeter is operated behind a large hemispherical analyzer (Scienta R-4000). It was optimized for high transmission of the transfer optics. A delay-line detector (20 mm dia.) is positioned at the exit plane of the analyzer enabling conventional multichannel intensity spectroscopy simultaneously with single-channel spin analysis. The performance of the combined setup is demonstrated by the spin-resolved data for the valence-region of a FeCo functional layer of a tunneling device, buried beneath 3 nm of oxidic material. The well-structured spin polarization spectrum validates Spin-HAXPES in the valence energy range as powerful method for bulk electronic structure analysis. The spin polarization spectrum exhibits a rich structure, originating from clearly discernible transitions in the majority and minority partial spin spectra.

  7. Relationship Between Iron Valence States of Serpentine in CM Chondrites and Their Aqueous Alteration Degrees

    Science.gov (United States)

    Mikouchi, T.; Zolensky, M.; Satake, W.; Le, L.

    2012-01-01

    The 0.6-0.7 micron absorption band observed for C-type asteroids is caused by the presence of Fe(3+) in phyllosilicates . Because Fe-bearing phyllosilicates, especially serpentine, are the most dominant product of aqueous alteration in the most abundant carbonaceous chondrites, CM chondrites, it is important to understand the crystal chemistry of serpentine in CM chondrites to better understand spectral features of C-type asteroids. CM chondrites show variable degrees of aqueous alteration, which should be related to iron valences in serpentine. It is predicted that the Fe(3+)/Sum of (Fe) ratios of serpentine in CM chondrites decrease as alteration proceeds by Si and Fe(3+) substitutions from end-member cronstedtite to serpentine, which should be apparent in the absorption intensity of the 0.6-0.7 micron band from C-type asteroids. In fact, the JAXA Hayabusa 2 target (C-type asteroid: 1993 JU3) exhibits heterogeneous spectral features (0.7 micron absorption band disappears by rotation). From these points of view, we have analyzed iron valences of matrix serpentine in several CM chondrites which span the entire observed range of aqueous alteration using Synchrotron Radiation X-ray Absorption Near-Edge Structure (SR-XANES). In this abstract we discuss the relationship between obtained Fe(3+)/Sum of (Fe) ratios and alteration degrees by adding new data to our previous studies

  8. Order-disorder transition and valence state of ytterbium in YbAu xGa 2-x (0.26≤ x≤1.31)

    Science.gov (United States)

    Gumeniuk, R.; Bischoff, E.; Burkhardt, U.; Prots, Yu.; Schnelle, W.; Vasylechko, L.; Schmidt, M.; Kuzma, Yu.; Grin, Yu.

    2009-12-01

    The intermetallic compounds YbAu xGa 2-x (0.26≤ x≤1.31) were synthesized by melting of elemental components and subsequent annealing. The crystal structure of YbAu 1.04Ga 0.96 was investigated using single-crystal X-ray diffraction data: structure type TiNiSi, space group Pnma, a=7.1167(3) Å, b=4.5019(3) Å, c=7.7083(3) Å, RF=0.028 for 27 variables and 441 reflections. At 600 °C this compound is described as partially substituted TiNiSi type and shows a homogeneity range around the equiatomic composition YbAu xGa 2-x (0.94≤ x≤1.19). For the gallium- (0.26≤ x≤0.83) and gold-rich (1.21≤ x≤1.31) regions, the KHg 2 type of crystal structure (space group Imma) with mixed Au/Ga occupation is found. A temperature-driven phase transition for the composition YbAuGa from ordered TiNiSi to disordered KHg 2 structure type is observed at 629 °C. Yb LIII X-ray absorption spectra indicate an intermediate valence of +2.5 for Yb atoms in YbAuGa. For samples deviating from this composition a further reduced valence of Yb is observed. Magnetic susceptibility studies show a non-magnetic 4 f14 ground state of Yb atoms with thermal fluctuations towards the 4 f13 state.

  9. Ground and excited states of doubly open-shell nuclei from ab initio valence-space Hamiltonians

    CERN Document Server

    Stroberg, S R; Holt, J D; Bogner, S K; Schwenk, A

    2015-01-01

    We present ab initio predictions for ground and excited states of doubly open-shell fluorine and neon isotopes based on chiral two- and three-nucleon interactions. We use the in-medium similarity renormalization group, in both flow-equation and Magnus formulations, to derive mass-dependent sd valence-space Hamiltonians. The experimental ground-state energies are reproduced through neutron number N=14, beyond which a new targeted normal-ordering procedure improves agreement with data and large-scale multi-reference calculations. For spectroscopy, we focus on neutron-rich 23-26F and 24-26Ne isotopes near N=14,16 magic numbers. In all cases we find an agreement with experiment competitive with established phenomenology. Moreover, yrast states are well described in 20Ne and 24Mg, providing an ab initio description of deformation in the medium-mass region.

  10. Composition-induced structural, electrical, and magnetic phase transitions in AX-type mixed-valence cobalt oxynitride epitaxial thin films

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Jumpei; Oka, Daichi [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), 3-2-1 Sakado, Takatsu, Kawasaki 213-0012 (Japan); Hirose, Yasushi, E-mail: hirose@chem.s.u-tokyo.ac.jp; Yang, Chang; Fukumura, Tomoteru; Hasegawa, Tetsuya [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), 3-2-1 Sakado, Takatsu, Kawasaki 213-0012 (Japan); CREST, Japan Science and Technology Agency, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Nakao, Shoichiro [Kanagawa Academy of Science and Technology (KAST), 3-2-1 Sakado, Takatsu, Kawasaki 213-0012 (Japan); CREST, Japan Science and Technology Agency, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Harayama, Isao; Sekiba, Daiichiro [University of Tsukuba Tandem Accelerator Complex (UTTAC), 1-1-1 Tennoudai, Tsukuba, Ibaraki 305-8577 (Japan)

    2015-12-07

    Synthesis of mid- to late-transition metal oxynitrides is generally difficult by conventional thermal ammonolysis because of thermal instability. In this letter, we synthesized epitaxial thin films of AX-type phase-pure cobalt oxynitrides (CoO{sub x}N{sub y}) by using nitrogen-plasma-assisted pulsed laser deposition and investigated their structural, electrical, and magnetic properties. The CoO{sub x}N{sub y} thin films with 0 ≤ y/(x + y) ≤ 0.63 grown on MgO (100) substrates showed a structural phase transition from rock salt (RS) to zinc blend at the nitrogen content y/(x + y) ∼ 0.5. As the nitrogen content increased, the room-temperature electrical resistivity of the CoO{sub x}N{sub y} thin films monotonically decreased from the order of 10{sup 5} Ω cm to 10{sup −4} Ω cm. Furthermore, we observed an insulator-to-metal transition at y/(x + y) ∼ 0.34 in the RS-CoO{sub x}N{sub y} phase, which has not yet been reported in Co{sup 2+}/Co{sup 3+} mixed-valence cobalt oxides with octahedral coordination. The low resistivity in the RS-CoO{sub x}N{sub y} phase, on the 10{sup −3} Ω cm order, may have originated from the intermediate spin state of Co{sup 3+} stabilized by the lowered crystal field symmetry of the CoO{sub 6−n}N{sub n} octahedra (n = 1, 2,…5). Magnetization measurements suggested that a magnetic phase transition occurred in the RS-CoO{sub x}N{sub y} films during the insulator-to-metal transition. These results demonstrate that low-temperature epitaxial growth is a promising approach for exploring novel electronic functionalities in oxynitrides.

  11. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    Science.gov (United States)

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-09

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  12. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

    Science.gov (United States)

    Limão-Vieira, P.; Duflot, D.; Ferreira da Silva, F.; Lange, E.; Jones, N. C.; Hoffmann, S. V.; Śmiałek, M. A.; Jones, D. B.; Brunger, M. J.

    2016-07-01

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ∗(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).

  13. Charge, orbital and spin ordering phenomena in the mixed valence manganite (NaMn3+3)(Mn3+2Mn4+2)O12

    Science.gov (United States)

    Prodi, A.; Gilioli, E.; Gauzzi, A.; Licci, F.; Marezio, M.; Bolzoni, F.; Huang, Q.; Santoro, A.; Lynn, J. W.

    2004-01-01

    Mixed-valence manganites with the ABO3 perovskite structure display a variety of magnetic and structural transitions, dramatic changes of electrical conductivity and magnetoresistance effects. The physical properties vary with the relative concentration of Mn3+ and Mn4+ in the octahedral corner-sharing network, and the proportion of these two cations is usually changed by doping the trivalent large A cation (for example, La3+) with divalent cations. As the dopant and the original cation have, in general, different sizes, and as they are distributed randomly in the structure, such systems are characterized by local distortions that make it difficult to obtain direct information about their crystallographic and physical properties. On the other hand, the double oxides of formula AA'3Mn4O12 contain a perovskite-like network of oxygen octahedra centred on the Mn cations, coupled with an ordered arrangement of the A and A' cations, whose valences control the proportion of Mn3+ and Mn4+ in the structure. The compound investigated in this work, (NaMn3+3)(Mn3+2Mn4+2)O12, contains an equal number of Mn3+ and Mn4+ in the octahedral sites. We show that the absence of disorder enables the unambiguous determination of symmetry, the direct observation of full, or nearly full, charge ordering of Mn3+ and Mn4+ in distinct crystallographic sites, and a nearly perfect orbital ordering of the Mn3+ octahedra.

  14. Study on the ferromagnetic state in iron mixed-valence complexes, A[Fe{sup II}Fe{sup III}(dto){sub 3}] (A = (n-C{sub n}H{sub 2n + 1}){sub 4}N; dto = C{sub 2}S{sub 2}O{sub 2}) by means of Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Yuki; Okazawa, Atsushi, E-mail: cokazawa@mail.ecc.u-tokyo.ac.jp [University of Tokyo, Graduate School of Arts and Sciences (Japan); Enomoto, Masaya [Tokyo University of Science, Department of Chemistry, Faculty of Science Division I (Japan); Kojima, Norimichi, E-mail: cnori@mail.ecc.u-tokyo.ac.jp [University of Tokyo, Graduate School of Arts and Sciences (Japan)

    2012-03-15

    We have investigated the ferromagnetic states for (n-C{sub n}H{sub 2n + 1}){sub 4}N[Fe{sup II}Fe{sup III}(dto){sub 3}] (n = 3-6; dto C{sub 2}O{sub 2}S{sub 2}) by means of {sup 57}Fe Moessbauer spectroscopy. The major component of the spin configuration in the ferromagnetic states for n = 3 and 4 is the low-temperature phase (LTP) with the Fe{sup III} (S = 5/2) and Fe{sup II} (S = 0) states. The high-temperature phase (HTP) of n = 4 remains by more than 20%, which is consistent with two ferromagnetic transitions (T{sub C} = 7 and 13 K). Moreover, it was revealed that the Moessbauer spectra in the ferromagnetic states for n = 5 and 6 correspond to the HTP consisting of the Fe{sup II} (S = 2) and Fe{sup III} (S = 1/2) states.

  15. Inner-valence states of N2(+) studied by UV photoelectron spectroscopy and configuration-interaction calculations

    Science.gov (United States)

    Baltzer, P.; Larsson, M.; Karlsson, L.; Wannberg, B.; Goethe, M. C.

    1992-11-01

    Spectrometric observations are conducted to examine the inner-valence photoelectron spectra of nitrogen molecules that are excited by He II. Spectra in the range 20-35 eV are studied by means of a UV source that provides high-resolution high-intensity readings for the radiation with a low photoionization cross section. Vibrational structures are reported in three electron bands related to cationic transitions, and a potential barrier towards dissociation is described. The three states of vibrational progression are given as C2Sigma(u)(+), D2Pi(g), and 3(2)Sigma(g)(+), and calculations of the same states are developed for comparison based on self-consistent-field and multireference configuration-interaction techniques. The present experimental and numerical results present data of interest in the interpretation of photoelectron spectroscopic astrophysical observations.

  16. Microscopic Evidence of a Crossover to a Low-Temperature Intermediate Valence State in YbCo2Zn20

    Science.gov (United States)

    Mito, Takeshi; Hara, Hiroki; Ishida, Takuma; Nakagawara, Keitaro; Koyama, Takehide; Ueda, Koichi; Kohara, Takao; Ishida, Kenji; Matsubayashi, Kazuyuki; Saiga, Yuta; Uwatoko, Yoshiya

    2013-10-01

    The low-temperature properties of YbCo2Zn20, which shows a giant specific heat at low temperatures, have been studied by the 59Co-nuclear quadrupole resonance (NQR) technique. The measurement of spin lattice relaxation rate reveals that Yb 4f-electrons unusually persist in a well-localized regime down to at least 0.3 K without ordering magnetically. With further lowering temperature, NQR frequency decreases below 0.2 K reflecting the low-temperature Fermi liquid state, even suggesting a crossover to an intermediate valence state in close proximity to the localized--delocalzied transition. We also compare the observed unique properties of YbCo2Zn20 with those of YbRh2Si2, which shows antiferromagnetic ordering at extremely low temperature.

  17. Valence-band offsets and Schottky barrier heights of layered semiconductors explained by interface-induced gap states

    Science.gov (United States)

    Mönch, Winfried

    1998-04-01

    Many metal chalcogenides are layered semiconductors. They consist of chalcogen-metal-chalcogen layers that are themselves bound by van der Waals forces. Hence, heterostructures involving layered compounds are abrupt and strain-free. Experimental valence-band offsets of heterostructures between GaSe, InSe, SnS2, SnSe2, MoS2, MoTe2, WSe2, and CuInSe2 and between some of these compounds and ZnSe, CdS, and CdTe as well as barrier heights of Au contacts on GaSe, InSe, MoS2, MoTe2, WSe2, ZnSe, CdS, and CdTe are analyzed. The valence-band discontinuities of the heterostructures and the barrier heights of the Schottky contact compounds are consistently described by the continuum of interface-induced gap states as the primary mechanism that governs the band lineup at semiconductor interfaces.

  18. Mixed-valence copper(I,II) complexes with 4-(1H-pyrazol-1-yl)-6-R-pyrimidines: from ionic structures to coordination polymers.

    Science.gov (United States)

    Vinogradova, Katerina A; Krivopalov, Viktor P; Nikolaenkova, Elena B; Pervukhina, Natalia V; Naumov, Dmitrii Yu; Boguslavsky, Evgenii G; Bushuev, Mark B

    2016-01-14

    Two pyrimidine-based ligands, 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(morpholino)pyrimidine () and 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-phenoxypyrimidine (), and a series of mixed-valence copper(i,ii) halide complexes, [Cu(L(2))2Br]2[Cu2Br4] (), [Cu(L(2))2Cl][CuCl2] (), and [Cu2L(3)Br3]n (), have been synthesized. The complex [Cu(L(2))2Br]2[Cu2Br4] was prepared by the reaction of with CuBr2 in a 1 : 1 molar ratio in MeCN. Its chlorido-analogue, the complex [Cu(L(2))2Cl][CuCl2], was synthesized by the reaction between , CuCl2 and CuCl in a 2 : 1 : 1 molar ratio in MeCN. The ligand acts as a chelating one. In the structures of the complexes [Cu(L(2))2Br]2[Cu2Br4] and [Cu(L(2))2Cl][CuCl2] the Cu(2+) ion is in the cationic part of the complex whereas the Cu(+) ion is located in the anionic part. The best way to synthesize the mixed-valence 1D coordination polymer [Cu2L(3)Br3]n is to react CuBr2 with in a 2 : 1 molar ratio in the MeCN/CHCl3 mixture on heating. In the structure of [Cu2L(3)Br3]n the ligand shows chelating/bridging tridentate coordination. This is the first example of the tridentate coordination of 4-(1H-pyrazol-1-yl)-6-R-pyrimidines. The striking difference between the coordination behavior of and (chelating bidentate vs. chelating/bridging coordination) is related with the possibility of rotation of the 6-phenoxy group around the C-O bond which makes the N(1) pyrimidine atom less sterically hindered, enabling it to participate in metal ion binding. Importantly, all copper ions in [Cu2L(3)Br3]n show similar tetrahedral environments, CuNBr3 and CuN2Br2, which is extremely rare for mixed-valence copper(i,ii) compounds. The ligands and show blue emission which is quenched upon their coordination to copper ions. The 1D coordination polymer [Cu2L(3)Br3]n shows high thermal stability and unusual solvent-occlusion properties. The role of the substituents favoring the formation of the mixed-valence copper(i,ii) complexes with 4-(1H-pyrazol-1-yl)-6-R

  19. The microstructure and electrical conductivity of mixed-valence TlIn(4)S(5)Cl quaternary compound micro- and nanowires.

    Science.gov (United States)

    Jiang, Xin; Deiseroth, Hans-Jörg; Gu, Changzhi; Xhaxhiu, Kledi; Huang, Yang; Li, Junjie; Che, Renchao; Wang, Zongli

    2008-05-21

    Quaternary mixed-valence compound TlIn(4)S(5)Cl micro- and nanowires are prepared by partial substitution of chalcogen with halogen starting from a stoichiometric mixture of TlCl, In and S. Their electrical conductivity and gas sensitivity properties are investigated by using standard four-terminal systems. The specific nanowire resistivity is about 10(7) Ω cm and corresponds to the value of a typical undoped semiconductor in air. This resistivity is, however, extremely sensitive to NO(2) (sensitivity about 150) or NH(3), with a rapid response of about 2 s and recovery times. This phenomenon is supposed to be particularly important for future nanodevice applications.

  20. Synthesis, Crystal Structure, and Electroconducting Properties of a 1D Mixed-Valence Cu(I–Cu(II Coordination Polymer with a Dicyclohexyl Dithiocarbamate Ligand

    Directory of Open Access Journals (Sweden)

    Kenji Nakatani

    2015-04-01

    Full Text Available A new mixed-valence Cu(I–Cu(II 1D coordination polymer, [CuI4CuIIBr4(Cy2dtc2]n, with an infinite chain structure is synthesized by the reaction of Cu(Cy2dtc2 (Cy2dtc− = dicyclohexyl dithiocarbamate, C13H22NS2 with CuBr·S(CH32. The as-synthesized polymer consists of mononuclear copper(II units of CuII(Cy2dtc2 and tetranuclear copper(I cluster units, CuI4Br4. In the cluster unit, all the CuI ions have distorted trigonal pyramidal coordination geometries, and the CuI–CuI or CuI–CuII distances between the nearest copper ions are shorter than the sum of van der Waals radii for Cu–Cu.

  1. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    Science.gov (United States)

    Grebenshchikov, Sergy Yu.

    2013-06-01

    The global potential energy surfaces of the first six singlet electronic states of CO2, 1—31A', and 1—31A″ are constructed using high level ab initio calculations. In linear molecule, they correspond to tilde{X}^1Σ _g^+, 11Δu, 1^1Σ _u^-, and 11Πg. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true intersections, both conical and glancing. Near degeneracies can be found for each pair of six states and many intersections involve more than two states. In particular, a fivefold intersection dominates the Franck-Condon zone for the ultraviolet excitation from the ground electronic state. The seam of this intersection traces out a closed loop. All states are diabatized, and a diabatic 5 × 5 potential matrix is constructed, which can be used in quantum mechanical calculations of the absorption spectrum of the five excited singlet valence states.

  2. Fast mental states decoding in mixed reality.

    Science.gov (United States)

    De Massari, Daniele; Pacheco, Daniel; Malekshahi, Rahim; Betella, Alberto; Verschure, Paul F M J; Birbaumer, Niels; Caria, Andrea

    2014-01-01

    The combination of Brain-Computer Interface (BCI) technology, allowing online monitoring and decoding of brain activity, with virtual and mixed reality (MR) systems may help to shape and guide implicit and explicit learning using ecological scenarios. Real-time information of ongoing brain states acquired through BCI might be exploited for controlling data presentation in virtual environments. Brain states discrimination during mixed reality experience is thus critical for adapting specific data features to contingent brain activity. In this study we recorded electroencephalographic (EEG) data while participants experienced MR scenarios implemented through the eXperience Induction Machine (XIM). The XIM is a novel framework modeling the integration of a sensing system that evaluates and measures physiological and psychological states with a number of actuators and effectors that coherently reacts to the user's actions. We then assessed continuous EEG-based discrimination of spatial navigation, reading and calculation performed in MR, using linear discriminant analysis (LDA) and support vector machine (SVM) classifiers. Dynamic single trial classification showed high accuracy of LDA and SVM classifiers in detecting multiple brain states as well as in differentiating between high and low mental workload, using a 5 s time-window shifting every 200 ms. Our results indicate overall better performance of LDA with respect to SVM and suggest applicability of our approach in a BCI-controlled MR scenario. Ultimately, successful prediction of brain states might be used to drive adaptation of data representation in order to boost information processing in MR.

  3. Valence-state Model of Strain-dependent Mn L2,3 X-ray Magnetic Circular Dichroism from Ferromagnetic Semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    van der Laan, G.; Edmonds, K. W.; Arenholz, E.; Farley, N. R. S.; Gallagher, B. L.

    2010-03-30

    We present a valence-state model to explain the characteristics of a recently observed pre-edge feature in Mn L{sub 3} x-ray magnetic circular dichroism (XMCD) of ferromagnetic (Ga,Mn)As and (Al,Ga,Mn)As thin films. The prepeak XMCD shows a uniaxial anisotropy, contrary to the cubic symmetry of the main structures induced by the crystalline electric field. Reversing the strain in the host lattice reverses the sign of the uniaxial anisotropy. With increasing carrier localization, the prepeak height increases, indicating an increasing 3d character of the hybridized holes. Hence, the feature is ascribed to transitions from the Mn 2p core level to unoccupied p-d hybridized valence states. The characteristics of the prepeak are readily reproduced by the model calculation taking into account the symmetry of the strain-, spin-orbit-, and exchange-split valence states around the zone center.

  4. Kekulé-based Valence Bond Model.I. The Ground-state Properties of Conjugated π-Systems

    Institute of Scientific and Technical Information of China (English)

    LI,Shu-Hua(黎书华); MA,Jing(马晶); JIANG,Yuan-Sheng(江元生)

    2002-01-01

    The Kekulé-based valence bond ( VB ) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is dimonstrated to provide satisfactory descriptions for resoance energies and bond ang lengths of benzenoid hydrocarbons, being in good agreement with SCF-MO and experimental results. In additicn, an alternative way of discyssing characters of localizedsubstructures within a polyclic benzenoid system is suggested based upon such sunokufied VB calculations. Finally,the symmetries of VB ground states for nonalternant conjugated systems are also illustrated to be obtainable through these calculations, presenting very useful information for understanding the chemical behaviors of some nonalternant conjugated molecules.

  5. X-ray absorption near-edge structure and valence state of Mn in (Ga,Mn)N

    Science.gov (United States)

    Titov, A.; Biquard, X.; Halley, D.; Kuroda, S.; Bellet-Amalric, E.; Mariette, H.; Cibert, J.; Merad, A. E.; Merad, G.; Kanoun, M. B.; Kulatov, E.; Uspenskii, Yu. A.

    2005-09-01

    The band structure of the diluted magnetic semiconductor (Ga,Mn)N, and the x-ray absorption near-edge structure (XANES) at the K edge of Mn, were calculated using the linearized augmented plane wave method. The calculated K-edge spectra fit well with experimental data obtained on samples of Ga1-xMnxN with a wide range of Mn content, from x=0.3% to 5.7%. These samples were grown by molecular beam epitaxy. X-ray diffraction measurements and extended x-ray absorption fine structure studies were used to confirm the wurtzite structure of the samples, the absence of any secondary phase, and the substitutional position of Mn in the gallium sublattice of GaN. The shape of the measured XANES spectra does not depend on the Mn content, implying the same valence state and local atomic structure around the Mn atom in all samples. The comparison between the measured spectra and the results of the ab initio calculation offers a clear interpretation of the preedge structure: It is mainly due to dipolar transitions, with a single peak in the case of Mn2+ and an additional peak for Mn3+ . Such a behavior of the XANES preedge of Mn2+ was confirmed experimentally on (Ga,Mn)As and (Zn,Mn)Te. We conclude that the valence state of Mn in wurtzite (Ga,Mn)N is 3+ , a conclusion which is also supported by infrared optical transmission and magnetization data obtained on the same samples.

  6. Charmonium spectroscopy and mixing with light quark and open charm states from nF=2 lattice QCD

    CERN Document Server

    Bali, Gunnar S; Ehmann, Christian

    2011-01-01

    We study the charmonium spectrum including higher spin and gluonic excitations. We determine an upper limit on the mixing of the eta_c ground state with light pseudoscalar flavour-singlet mesons and investigate the mixing of charmonia near open charm thresholds with pairs of (excited) D and anti-D mesons. For charm and light valence quarks and nF=2 sea quarks, we employ the non-perturbatively improved Sheikholeslami-Wohlert (clover) action. Excited states are accessed using the variational technique, starting from a basis of suitably optimised operators. For some aspects of this study, the use of improved stochastic all-to-all propagators was essential.

  7. Pseudotetragonal structure of Li(2+x)Ce(x)(3+)Ce(12-x)(4+)F(50): the first mixed valence cerium fluoride.

    Science.gov (United States)

    Renaudin, Guillaume; Dieudonné, Belto; Avignant, Daniel; Mapemba, Elise; El-Ghozzi, Malika; Fleutot, Solène; Martinez, Hervé; Cerný, Radovan; Dubois, Marc

    2010-01-18

    The crystal structure of the new Li(5.5)Ce(12)F(50) compound has been fully characterized by single-crystal and synchrotron powder X-ray diffraction. An accurate pseudotetragonal structure was described in the monoclinic P2(1) space group with 68 independent crystallographic sites. The Li(5.5)Ce(12)F(50) composition belongs to the Li(2+x)Ce(x)(3+)Ce(12-x)(4+)F(50) solid solution. Its structure consists of an opened fluorine framework where a channel network allows the intercalation of relatively mobile lithium cations, inducing the formation of the mixed-valence cerium (the intercalation of Li(+) leads to the reduction of a part of Ce(4+) to Ce(3+)). One part of the lithium ions, necessary for the electroneutrality of the tetravalent equivalent cerium fluoride (Li(2)Ce(12)F(50) composition), is in a locked fluorine polyhedron. Only the supplementary x amount of lithium is able to be exchanged in Li(2+x)Ce(x)(3+)Ce(12-x)(4+)F(50). The structure of Li(2+x)Ce(x)(3+)Ce(12-x)(4+)F(50) is a rearrangement, due to lithium intercalation, of the base CeF(4) structure. Bond valence calculation on Ce sites, Ce coordination polyhedra volumes, and a calculated Ce cationic radius give the indication of a partial long-range ordering of trivalent and tetravalent cerium cations in specific slabs of the structure. (7)Li NMR spectroscopy and XPS analyses have confirmed all of the structure details.

  8. Unusual Mixed Valence of Eu in Two Materials-EuSr2Bi2S4F4 and Eu2SrBi2S4F4: Mössbauer and X-ray Photoemission Spectroscopy Investigations.

    Science.gov (United States)

    Haque, Zeba; Thakur, Gohil Singh; Parthasarathy, Rangasamy; Gerke, Birgit; Block, Theresa; Heletta, Lukas; Pöttgen, Rainer; Joshi, Amish G; Selvan, Ganesan Kalai; Arumugam, Sonachalam; Gupta, Laxmi Chand; Ganguli, Ashok Kumar

    2017-02-28

    We have synthesized two new Eu-based compounds, EuSr2Bi2S4F4 and Eu2SrBi2S4F4, which are derivatives of Eu3Bi2S4F4, an intrinsic superconductor with Tc = 1.5 K. They belong to a tetragonal structure (SG: I4/mmm, Z = 2), similar to the parent compound Eu3Bi2S4F4. Our structural and (151)Eu Mössbauer spectroscopy studies show that, in EuSr2Bi2S4F4, Eu-atoms exclusively occupy the crystallographic 2a-sites. In Eu2SrBi2S4F4, 2a-sites are fully occupied by Eu-atoms and the other half of Eu-atoms and Sr-atoms together fully occupy 4e-sites in a statistical distribution. In both compounds Eu atoms occupying the crystallographic 2a-sites are in a homogeneous mixed valent state ∼2.6-2.7. From our magnetization studies in an applied H ≤ 9 T, we infer that the valence of Eu-atoms in Eu2SrBi2S4F4 at the 2a-sites exhibits a shift toward 2+. Our XPS studies corroborate the occurrence of valence fluctuations of Eu and after Ar-ion sputtering show evidence of enhanced population of Eu(2+)-states. Resistivity measurements, down to 2 K, suggest a semimetallic nature for both compounds.

  9. Classification model of arousal and valence mental states by EEG signals analysis and Brodmann correlations

    National Research Council Canada - National Science Library

    Adrian Rodriguez Aguinaga; Miguel Angel Lopez Ramirez; Maria del Rosario Baltazar Flores

    2015-01-01

    This paper proposes a methodology to perform emotional states classification by the analysis of EEG signals, wavelet decomposition and an electrode discrimination process, that associates electrodes...

  10. PROTON GENERATION BY DISSOLUTION OF INTRINSIC OR AUGMENTED ALUMINOSILICATE MINERALS FOR IN SITU CONTAMINANT REMEDIATION BY ZERO-VALENCE-STATE IRON

    Science.gov (United States)

    Metallic, or zero-valence-state, iron is being incorporated into permeable reactive subsurface barriers for remediating a variety of contaminant plume types. The remediation occurs via reductive processes that are associated with surface corrosion of the iron metal. Reaction rate...

  11. PROTON GENERATION BY DISSOLUTION OF INTRINSIC OR AUGMENTED ALUMINOSILICATE MINERALS FOR IN SITU CONTAMINANT REMEDIATION BY ZERO-VALENCE-STATE IRON

    Science.gov (United States)

    Metallic, or zero-valence-state, iron is being incorporated into permeable reactive subsurface barriers for remediating a variety of contaminant plume types. The remediation occurs via reductive processes that are associated with surface corrosion of the iron metal. Reaction rate...

  12. The valence state of technetium-99 in its complexes with bleomycin, 1-hydroxy-ethylidene-1,1-diphosphonate and human serum albumin

    NARCIS (Netherlands)

    Korteland, J.; Dekker, B.G.; Ligny, C.L. de

    1980-01-01

    The valence state of technetium-99 in its complexes with bleomycin, 1-hydroxy-ethylidene-1,1-diphosphonate and human serum albumin was determined by titration of 99TcO4− with Sn(II) in the presence of these complexing agents. Both direct titration, and addition of an excess of Sn(II) and back-titrat

  13. The valence state of technetium-99 in its complexes with bleomycin, 1-hydroxy-ethylidene-1,1-diphosphonate and human serum albumin

    NARCIS (Netherlands)

    Korteland, J.; Dekker, B.G.; Ligny, C.L. de

    1980-01-01

    The valence state of technetium-99 in its complexes with bleomycin, 1-hydroxy-ethylidene-1,1-diphosphonate and human serum albumin was determined by titration of 99TcO4− with Sn(II) in the presence of these complexing agents. Both direct titration, and addition of an excess of Sn(II) and back-titrat

  14. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

    Science.gov (United States)

    Palmer, Michael H.; Ridley, Trevor; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A.

    2016-03-01

    New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X2B1(3b1-1) < A2A2(1a2-1) < B2B2(6b2-1) < C2B1(2b1-1). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is 1B2 and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a 1A1 state, but an underlying weak 1B1 state (πσ∗) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ∗ states of 1A1 (higher oscillator strength) and 1B2 (lower oscillator strength) symmetries, respectively. The calculated vertical excitation energies of these two

  15. On the valency state of radiogenic lead in zircon and its consequences

    DEFF Research Database (Denmark)

    Kramers, J.; Frei, Robert; Newville, M.

    2009-01-01

    at this temperature, show age effects that should have been observed in SIMS dating. Further, in zircon evaporation as well as in leaching experiments, common Pb is generally released preferentially to radiogenic Pb. After removal of less radiogenic Pb, the evaporation record generally shows pure radiogenic Pb during...... not resemble that of PbO2. The arguments why radiogenic Pb should be tetravalent are based on analogies with studies relating to the tetravalent state of 234Th and the hexavalent state of 234U, which show that a-recoil in silicates generates a strongly oxidizing environment at the site where the recoiling......-recoil damaged sites could be leached out by any electrolyte solution that reduces it to the divalent state, making it both incompatible and soluble. Thus, discordia can be generated in weathering. The curious observation that discordant Archaean zircon suites generally define trends to lower intercepts at up...

  16. Quantum Correlations in Mixed-State Metrology

    Directory of Open Access Journals (Sweden)

    Kavan Modi

    2011-12-01

    Full Text Available We analyze the effects of quantum correlations, such as entanglement and discord, on the efficiency of phase estimation by studying four quantum circuits that can be readily implemented using NMR techniques. These circuits define a standard strategy of repeated single-qubit measurements, a classical strategy where only classical correlations are allowed, and two quantum strategies where nonclassical correlations are allowed. In addition to counting space (number of qubits and time (number of gates requirements, we introduce mixedness as a key constraint of the experiment. We compare the efficiency of the four strategies as a function of the mixedness parameter. We find that the quantum strategy gives sqrt[N] enhancement over the standard strategy for the same amount of mixedness. This result applies even for highly mixed states that have nonclassical correlations but no entanglement.

  17. Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene

    Science.gov (United States)

    Palmer, Michael H.; Ridley, Trevor; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A.

    2016-05-01

    New photoelectron spectra (PES) and ultra violet (UV) and vacuum UV (VUV) absorption spectra of fluorobenzene recorded at higher resolution than previously, have been combined with mass-resolved (2 + 1) and (3 + 1) resonance enhanced multiphoton ionization (REMPI) spectra; this has led to the identification of numerous Rydberg states. The PES have been compared with earlier mass-analyzed threshold ionization and photoinduced Rydberg ionization (PIRI) spectra to give an overall picture of the ionic state sequence. The analysis of these spectra using both equations of motion with coupled cluster singles and doubles (EOM-CCSD) configuration interaction and time dependent density functional theory (TDDFT) calculations have been combined with vibrational analysis of both the hot and cold bands of the spectra, in considerable detail. The results extend several earlier studies on the vibronic coupling leading to conical intersections between the X2B1 and A2A2 states, and a further trio (B, C, and D) of states. The conical intersection of the X and A states has been explicitly identified, and its structure and energetics evaluated. The energy sequence of the last group is only acceptable to the present study if given as B2B2states forces reconsideration of the nature of the PIRI spectrum. The coupling between these two states is induced by the a2 modes, ν12 and ν14 and we propose that the 141 band is observed in the B2B2 band in the PES for the first time, because of the improved resolution. This same assignment is given to the lowest energy band in the PIRI spectrum which was previously assigned as the origin band and further conclude that the entire PIRI spectrum is induced by ν12 and ν14. The relative intensities of the various Rydberg state peaks in the VUV absorption and REMPI spectra of fluorobenzene are very similar to

  18. The influence of f-electron hopping on ground states and valence transitions in the extended Falicov-Kimball model

    Science.gov (United States)

    Farkašovský, Pavol; Čenčariková, Hana

    2014-09-01

    The ground-state phase diagram of the extended Falicov-Kimball model with f- f electron hopping is studied numerically in the one-dimensional case. To identify the nature of ground states three complementary numerical methods are used, and namely, (i) the small-cluster exact-diagonalization method, (ii) the density-matrix-renormalization-group method (DMRG) and (iii) an approximate, but very accurate, numerical method based on the reduction of the Hilbert space. It is found that the physics of the Falicov-Kimball model found for the zero value of the f-electron hopping integral t f (including the existence of the devil's staircase structure) persists also at finite values of t f . The critical values of t c f below which the physics of the Falicov-Kimball model dominates are calculated numerically and it is shown that they depend very strongly on the f-electron concentration n f and only very weakly on the Coulomb interaction. In particular, we have found that for strong Coulomb interactions the value of t c f rapidly increases from t c f ~ 0.003 found for n f = 1 / 4 up to relatively large t c f ~ 0.4 found for n f near the half-filled band case n f = 1 / 2. In addition, the complete picture of valence transitions is presented for non-zero t f and strong Coulomb interactions.

  19. Two-dimensional Penning ionization electron spectroscopy of open-shell metallocenes: outer valence ionic states of vanadocene and nickelocene.

    Science.gov (United States)

    Kishimoto, Naoki; Kimura, Miku; Ohno, Koichi

    2013-04-11

    In order to investigate outer valence ionic states of open-shell metallocenes, we have applied two-dimensional collision-energy/electron-energy-resolved Penning ionization electron spectroscopy (2D-PIES) upon collision with metastable He*(2(3)S) excited atoms as well as a high level ab initio molecular orbital calculation (the partial third-order quasiparticle theory of the electron propagator (P3)) to ionization from neutral ground states of vanadocene ((4)A2g) and nickelocene ((3)A2g). Assignments of observed Penning ionization electron/He I ultraviolet photoelectron spectra were consistent with the P3 calculation results for ionization of α and β spin electrons except for electron correlation bands observed by PIES. Negative collision energy dependence of partial Penning ionization cross-sections (CEDPICS) indicate attractive interaction with He*(2(3)S) around the molecule. Results by model potential calculation utilizing Li(2(2)S) instead of He*(2(3)S) for interaction between He*(2(3)S) and open-shell metallocenes do not explain the strong negative CEDPICS of the bands observed in PIES.

  20. State-resolved valence shell photoionization of Be-like ions: experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, A; Schippers, S; Braeuning, H [Institut fuer Atom- und Molekuelphysik, Justus-Liebig-Universitaet Giessen, 35392 Giessen (Germany); Phaneuf, R A; Lu, M [Department of Physics, University of Nevada, Reno, NV 89557 (United States); Kilcoyne, A L D; Schlachter, A S [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); McLaughlin, B M, E-mail: Alfred.Mueller@iamp.physik.uni-giessen.d [Centre for Theoretical Atomic, Molecular and Optical Physics (CTAMOP), School of Mathematics and Physics, The David Bates Building, 7 College Park, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom)

    2010-11-28

    High-resolution photoionization experiments were carried out using beams of Be-like C{sup 2} {sup +}, N{sup 3} {sup +} and O{sup 4} {sup +} ions with roughly equal populations of the {sup 1}S ground state and the {sup 3}P{sup o} manifold of metastable components. The energy scales of the experiments are calibrated with uncertainties of 1-10 meV depending on photon energy. Resolving powers beyond 20 000 were reached allowing for the separation of contributions from the individual metastable {sup 3}P{sup o}{sub 0}, {sup 3}P{sup o}{sub 1} and {sup 3}P{sup o}{sub 2} states. The measured data compare favourably with semi-relativistic Breit-Pauli R-matrix calculations.

  1. Average subentropy, coherence and entanglement of random mixed quantum states

    Science.gov (United States)

    Zhang, Lin; Singh, Uttam; Pati, Arun K.

    2017-02-01

    Compact expressions for the average subentropy and coherence are obtained for random mixed states that are generated via various probability measures. Surprisingly, our results show that the average subentropy of random mixed states approaches the maximum value of the subentropy which is attained for the maximally mixed state as we increase the dimension. In the special case of the random mixed states sampled from the induced measure via partial tracing of random bipartite pure states, we establish the typicality of the relative entropy of coherence for random mixed states invoking the concentration of measure phenomenon. Our results also indicate that mixed quantum states are less useful compared to pure quantum states in higher dimension when we extract quantum coherence as a resource. This is because of the fact that average coherence of random mixed states is bounded uniformly, however, the average coherence of random pure states increases with the increasing dimension. As an important application, we establish the typicality of relative entropy of entanglement and distillable entanglement for a specific class of random bipartite mixed states. In particular, most of the random states in this specific class have relative entropy of entanglement and distillable entanglement equal to some fixed number (to within an arbitrary small error), thereby hugely reducing the complexity of computation of these entanglement measures for this specific class of mixed states.

  2. Entangled states close to the maximally mixed state

    CERN Document Server

    Hildebrand, Roland

    2009-01-01

    We give improved upper bounds on the radius of the largest ball of separable states of an m-qubit system around the maximally mixed state. The ratio between the upper bound and the best known lower bound (Hildebrand, quant.ph/0601201) thus shrinks to a constant c = \\sqrt{34/27} ~ 1.122, as opposed to a term of order \\sqrt{m\\log m} for the best upper bound known previously (Aubrun and Szarek, quant.ph/0503221). We give concrete examples of separable states on the boundary to entanglement which realize these upper bounds. As a by-product, we compute the radii of the largest balls that fit into the projective tensor product of four unit balls in R^3 and in the projective tensor product of an arbitrary number of unit balls in R^n for n = 2,4,8.

  3. Observation of monolayer valence band spin-orbit effect and induced quantum well states in MoX2

    Science.gov (United States)

    Alidoust, Nasser; Bian, Guang; Xu, Su-Yang; Sankar, Raman; Neupane, Madhab; Liu, Chang; Belopolski, Ilya; Qu, Dong-Xia; Denlinger, Jonathan D.; Chou, Fang-Cheng; Hasan, M. Zahid

    2014-08-01

    Transition metal dichalcogenides transition metal dichalcogenides have attracted much attention recently due to their potential applications in spintronics and photonics because of the indirect to direct band gap transition and the emergence of the spin-valley coupling phenomenon upon moving from the bulk to monolayer limit. Here, we report high-resolution angle-resolved photoemission spectroscopy on MoSe2 single crystals and monolayer films of MoS2 grown on highly ordered pyrolytic graphite substrate. Our experimental results resolve the Fermi surface trigonal warping of bulk MoSe2, and provide evidence for the critically important spin-orbit split valence bands of monolayer MoS2. Moreover, we systematically image the formation of quantum well states on the surfaces of these materials, and present a theoretical model to account for these experimental observations. Our findings provide important insights into future applications of transition metal dichalcogenides in nanoelectronics, spintronics and photonics devices as they critically depend on the spin-orbit physics of these materials.

  4. On the valency state of radiogenic lead in zircon and its consequences

    Energy Technology Data Exchange (ETDEWEB)

    Kramers, J.; Frei, R; Newville, M.; Kober, B.; Villa, I.; (UCopenhagen); (Universitä); (t Bern); (UC); (University of Heidelberg)

    2009-03-23

    In zircon U-Pb systematics, extreme robustness up to the temperatures of granulite facies and anatexis contrasts with apparently easy loss of radiogenic Pb at low temperatures, often without any metamorphic event being in evidence. Here we propose that this paradoxical behaviour can be understood with the hypothesis that radiogenic Pb in zircon is tetravalent. We review data and arguments in favour of this hypothesis. Diffusion profiles calculated for Pb{sup 2+} in a 25 {micro}m radius zircon xenocryst in a melt at 1000 C, combined with the incompatibility of Pb{sup 2+}, or for a zircon core inside a younger zircon rim at this temperature, show age effects that should have been observed in SIMS dating. Further, in zircon evaporation as well as in leaching experiments, common Pb is generally released preferentially to radiogenic Pb. After removal of less radiogenic Pb, the evaporation record generally shows pure radiogenic Pb during the final evaporation steps. The distribution of residual Pb in a leached titanite, revealed by PIXE, is similar to that of Ti. Lastly, XANES spectra of a 1 Ga old titanite (predominantly radiogenic Pb) and an Alpine one (predominantly common Pb) are significantly different, although the former does not resemble that of PbO{sub 2}. The arguments why radiogenic Pb should be tetravalent are based on analogies with studies relating to the tetravalent state of {sup 234}Th and the hexavalent state of {sup 234}U, which show that {alpha}-recoil in silicates generates a strongly oxidizing environment at the site where the recoiling nucleus comes to rest. Further, a zircon grain, being small, should remain highly oxidizing in its interior by the constant loss of {beta}-particles, maintaining the 4+ state of radiogenic Pb. From its effective ion radius, similar to that of Zr{sup 4+}, and its charge, Pb{sup 4+} has to be compatible in the zircon lattice. Also, by analogy with U{sup 4+}, Th{sup 4+} and Hf{sup 4+}, its diffusivity should be several

  5. Valence state of Ce and the magnetism in CeRh3B2

    Science.gov (United States)

    Malik, S. K.; Umarji, A. M.; Shenoy, G. K.; Montano, P. A.; Reeves, M. E.

    1985-04-01

    The compound CeRh3B2 orders magnetically with a high Curie temperature (TC) of 115 K but with a low moment of only absorption edge measurements show a dominant absorption peak at the energy corresponding to trivalent cerium. Magnetic studies on the compounds Ce(Rhsub1-xTsubx)sub3Bsub2 with T=Ru and Os reveal that the magnetic state is very rapidly broken up with the replacement of Rh by Ru and Os. These results along with the observation of a high TsubC in CeRhsub3Bsub2 suggest that magnetism in this compound arises from a strong hybridization of nearly localized or slightly delocalized Ce 4f electrons with conduction electrons. The small moment may be due to a Kondo-type interaction coupled with crystal-field effects.

  6. Bipolar patients' quality of life in mixed states

    DEFF Research Database (Denmark)

    Lee Mortensen, Gitte; Vinberg, Maj; Lee Mortensen, Steen

    2015-01-01

    patients' quality of life (QoL) and functioning related to mixed states. SAMPLING AND METHODS: This study used qualitative research methods. A semi-structured interview guide based on a literature study was applied in interviews with 6 remitted bipolar I patients having experienced mixed states. A medical......BACKGROUND: Approximately 20% of patients with bipolar disorder experience mixed states. Mixed states are associated with more comorbidity, poorer treatment response and prognosis, increased relapse rate, and decreased functioning. This study aimed to produce in-depth knowledge about bipolar...... anthropological approach was applied to analyse the data. RESULTS: Participants described mixed states as worse than other bipolar disorder states and their residual symptoms were prolonged. Mixed states affected the functioning of patients in key life domains such as self-esteem, family, love and social life...

  7. Studies on exposure status of inhabitants to water-arsenic valence states in areas with endemic arsenism in the Datong basin in Shanxi

    Institute of Scientific and Technical Information of China (English)

    LI Jun; GAO Jianguo; CHENG Xiaotian; WANG Zhenghui; WEN Xinping; HAN Lingling; SANG Zhiping; ZHANG Jie; DUAN Hushun; LIANG Binfeng

    2007-01-01

    This study aimed to describe the distribution of water-arsenic(As)valence states and its relationship to areas with endemic arsenism in the Datong basin.Drinking water samples of patients with endemic arsenism and a control group were examined using hydride generation atomic fluorescence spectrometry(HG-AFS).We analyzed the data using SPSS10.0 for Windows.The As(Ⅲ)/As ratio was 52.1%in the water sample,exceeding the national standard of 0.05 mg/L.The As(Ⅲ)/As ratio significantly varied among the difierent stages in the disease-state groups,and with the control group(X2=22.4,P<0.01).The As(Ⅲ)/As(Ⅴ)ratio significantly varied in the four groups(X2=26.19,P<0.01),with a tendency to increase along with the seriousncss of the disease state.The most common type of drinking water arsenic valence state was As(Ⅲ)in the endemic diseaseareas.Endemic arsenism was positively correlated with As(Ⅲ).This led us to conclude that the fraction of each water-arsenic valence state should be studied when determining the arsenic content of drinking water.

  8. Mixed States in Bipolar Disorder: Etiology, Pathogenesis and Treatment.

    Science.gov (United States)

    Muneer, Ather

    2017-01-01

    Many bipolar disorder patients exhibit mixed affective states, which portend a generally more severe illness course and treatment resistance. In the previous renditions of Diagnostic and Statistical Manual mixed states were narrowly defined in the context of bipolar I disorder, but with the advent of DSM-5 the term "mixed episode" was dropped and replaced by "mixed features" specifier which could be broadly applied to manic, hypomanic and depressive episodes in both the bipolar spectrum and major depressive disorders. This paradigm shift reflected their significance in the prognosis and overall management of mood disorders, so that the clinicians should thoroughly familiarize themselves with the contemporary notions surrounding these conditions. The purpose of this manuscript is to bring to light the current conceptualizations regarding the etiology, pathogenesis and treatment of mixed states. To achieve this goal, in June 2016 an extensive literature search was undertaken using the PubMed database. Some exploratory terms utilized included "mixed states", "mixed episodes", "switching", "rapid cycling" cross referenced with "bipolar disorder". Focusing on the most relevant and up to date studies, it was revealed that mixed states result from genetic susceptibility in the circadian and dopamine neurotransmission apparatuses and disturbance in the intricate catecholamine-acetylcholine neurotransmission balance which leads to mood fluctuations. The management of mixed states is challenging with atypical antipsychotics, newer anticonvulsants and electroconvulsive therapy emerging as the foremost treatment options. In conclusion, while progress has been made in the neurobiological understanding of mixed states, the currently available therapeutic modalities have only shown limited effectiveness.

  9. Synthesis of an S T = 7 [Mn 3 ] Mixed-Valence Complex Based on 1,3-Propanediol Ligand Derivatives and Its One-Dimensional Assemblies

    KAUST Repository

    Huang, Jian

    2013-10-07

    Controlled organization of high-spin complexes and single-molecule magnets is a great challenge in molecular magnetism in order to study the effect of the intercomplex magnetic interactions on the intrinsic properties of a given magnetic object. In this work, a new ST = 7 trinuclear mixed-valence Mn complex, [MnIIIMnII 2(LA) 2(Br)4(CH3OH)6] ·Br· (CH3OH)1.5·(H2O)0.5 (1), is reported using a pyridinium-functionalized 1,3-propanediol ligand (H 2LABr = 1-(3-bromo-2,2-bis(hydroxymethyl)propyl)pyridinium bromide). Using azido anions as bridging ligands and different pyridinium-functionalized 1,3-propanediol ligands (H2LBBr = 1-(3-bromo-2,2-bis(hydroxymethyl)propyl)-4-picolinium bromide; H 2LCBr = 1-(3-bromo-2,2-bis(hydroxymethyl)propyl)-3,5- lutidinium bromide), the linear [MnIIIMnII 2L2X4]+ building block has been assembled into one-dimensional coordination networks: [MnIIIMn II 2(LA)2(Br)4(CH 3OH)4(N3)]·((C2H 5)2O)1.25 (2∞), [MnIIIMn II 2(LB)2(Br)4(C 2H5OH)(CH3OH)(H2O) 2(N3)]·(H2O)0.25 (3∞), and [MnIIIMnII 2(LC) 2(Cl)3.8(Br)0.2(C2H 5OH)3(CH3OH)(N3)] (4∞). The syntheses, characterization, crystal structures, and magnetic properties of these new [Mn3]-based materials are reported. © 2013 American Chemical Society.

  10. Coordination and metalation bifunctionality of Cu with 5,10,15,20-tetra(4-pyridyl)porphyrin: toward a mixed-valence two-dimensional coordination network.

    Science.gov (United States)

    Li, Yang; Xiao, Jie; Shubina, Tatyana E; Chen, Min; Shi, Ziliang; Schmid, Martin; Steinrück, Hans-Peter; Gottfried, J Michael; Lin, Nian

    2012-04-11

    We investigated the coordination self-assembly and metalation reaction of Cu with 5,10,15,20-tetra(4-pyridyl)porphyrin (2HTPyP) on a Au(111) surface by means of scanning tunneling microscopy, X-ray photoelectron spectroscopy, and density functional theory calculations. 2HTPyP was found to interact with Cu through both the peripheral pyridyl groups and the porphyrin core. Pairs of pyridyl groups from neighboring molecules coordinate Cu(0) atoms, which leads to the formation of a supramolecular metal-organic coordination network. The network formation occurs at room temperature; annealing at 450 K enhances the process. The interaction of Cu with the porphyrin core is more complex. At room temperature, formation of an initial complex Cu(0)-2HTPyP is observed. Annealing at 450 K activates an intramolecular redox reaction, by which the coordinated Cu(0) is oxidized to Cu(II) and the complex Cu(II)TPyP is formed. The coordination network consists then of Cu(II) complexes linked by Cu(0) atoms; that is, it represents a mixed-valence two-dimensional coordination network consisting of an ordered array of Cu(II) and Cu(0) centers. Above 520 K, the network degrades and the Cu atoms in the linking positions diffuse into the substrate, while the Cu(II)TPyP complexes form a close-packed structure that is stabilized by weak intermolecular interactions. Density functional theory investigations show that the reaction with Cu(0) proceeds via formation of an initial complex between metal atom and porphyrin followed by formation of Cu(II) porphyrin within the course of the reaction. The activation barrier of the rate limiting step was found to be 24-37 kcal mol(-1) depending on the method used. In addition, linear coordination of a Cu atom by two CuTPyP molecules is favorable according to gas-phase calculations. © 2012 American Chemical Society

  11. Topological Properties and the Dynamical Crossover from Mixed-Valence to Kondo-Lattice Behavior in the Golden Phase of SmS.

    Science.gov (United States)

    Kang, Chang-Jong; Choi, Hong Chul; Kim, Kyoo; Min, B I

    2015-04-24

    We have investigated temperature-dependent behaviors of electronic structure and resistivity in a mixed-valent golden phase of SmS, based on the dynamical mean-field-theory band-structure calculations. Upon cooling, the coherent Sm 4f bands are formed to produce the hybridization-induced pseudogap near the Fermi level, and accordingly the topology of the Fermi surface is changed to exhibit a Lifshitz-like transition. The surface states emerging in the bulk gap region are found to be not topologically protected states but just typical Rashba spin-polarized states, indicating that SmS is not a topological Kondo semimetal. From the analysis of anomalous resistivity behavior in SmS, we have identified universal energy scales, which characterize the Kondo-mixed-valent semimetallic systems.

  12. Facilely Tuning Porous NiCo2 O4 Nanosheets with Metal Valence-State Alteration and Abundant Oxygen Vacancies as Robust Electrocatalysts Towards Water Splitting.

    Science.gov (United States)

    Zhu, Chengzhou; Fu, Shaofang; Du, Dan; Lin, Yuehe

    2016-03-14

    Great efforts in developing clean electrochemical water splitting technology leads to the rational design and synthesis of highly efficient oxygen evolution reaction (OER) catalysts with low overpotential and fast reaction kinetics. Herein, we focus on the role that morphology and composition play in the OER performance to rationally design freestanding 3D porous NiCo2O4 nanosheets with metal valence states alteration and abundant oxygen vacancies as robust electrocatalysts towards water splitting. Besides metal valence-state alteration, surface modification regarding the evolution of oxygen vacancies is facilely realized upon the sodium borohydride treatment, which is beneficial for the enhanced OER performance. Taking advantage of the porous nanostructures and abundant surface activity sites with high reactivity, the resultant nanostructures exhibit excellent OER activity and stability in alkaline electrolytes that outperform that of pristine NiCo2O4 and commercial RuO2, thus holding great potential for the water splitting.

  13. On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

    Science.gov (United States)

    Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

    1996-01-01

    Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

  14. Density functional investigation of metal-metal interactions in mixed-valence d2d3 (Cr, Mo, W) and d3d4 (Mn, Tc, Re) face-shared [M2Cl9]2- systems.

    Science.gov (United States)

    Cavigliasso, Germán; Comba, Peter; Stranger, Robert

    2004-10-18

    The molecular and electronic structures of mixed-valence face-shared (Cr, Mo, W) d(2)d(3) and (Mn, Tc, Re) d(3)d(4) [M(2)Cl(9)](2-) dimers have been calculated by density functional methods in order to investigate metal-metal bonding in this series. The electronic structures of these systems have been analyzed using potential energy curves for the broken-symmetry and other spin states arising from the d(2)d(3) and d(3)d(4) coupling modes. In (d(2)d(3)) [Mo(2)Cl(9)](2-) and [W(2)Cl(9)](2-), the global minimum has been found to be a spin-doublet state characterized by delocalization of the metal-based electrons in a multiple metal-metal bond (with a formal bond order of 2.5). In contrast, weak coupling between the metal centers and electron localization are favored in (d(2)d(3)) [Cr(2)Cl(9)](2-), the global minimum for this species being a ferromagnetic S = 5/2 state with a relatively long Cr-Cr separation. The (d(3)d(4)) [Re(2)Cl(9)](2-) system also exhibits a global minimum corresponding to a metal-metal bonded spin-doublet state with a formal bond order of 2.5, reflecting the electron-hole equivalence between d(2)d(3) and d(3)d(4) configurations. Double minima behavior is predicted for (d(3)d(4)) [Tc(2)Cl(9)](2-) and [Mn(2)Cl(9)](2-) due to two energetically close low-lying states (these being S = 3/2 and S = 5/2 states for the former, and S = 5/2 and S = 7/2 states for the latter). A comparison of computational results for the d(2)d(2), d(2)d(3), and d(3)d(3) [W(2)Cl(9)](z-) series and the d(3)d(3), d(3)d(4), and d(4)d(4) [Re(2)Cl(9)](z-) series indicates that the observed trends in metal-metal distances can only be rationalized if changes in both the strength of sigma bonding and metal-metal bond order are taken into consideration. These two factors act conjointly in the W series but in opposition to one another in the Re series. In the case of the [Cr(2)Cl(9)](z-) and [Mn(2)Cl(9)](z-) dimers, the metal-metal bond lengths are significantly shorter for mixed-valence

  15. Valence band offset, strain and shape effects on confined states in self-assembled InAs/InP and InAs/GaAs quantum dots

    Science.gov (United States)

    >M Zieliński,

    2013-11-01

    I present a systematic study of self-assembled InAs/InP and InAs/GaAs quantum dot single-particle and many-body properties as a function of the quantum dot-surrounding matrix valence band offset. I use an atomistic, empirical tight-binding approach and perform numerically demanding calculations for half-million-atom nanosystems. I demonstrate that the overall confinement in quantum dots is a non-trivial interplay of two key factors: strain effects and the valence band offset. I show that strain effects determine both the peculiar structure of confined hole states of lens type InAs/GaAs quantum dots and the characteristic ‘shell-like’ structure of confined hole states in the commonly considered ‘low-strain’ lens type InAs/InP quantum dot. I also demonstrate that strain leads to single-band-like behavior of hole states of disk type (‘indium flushed’) InAs/GaAs and InAs/InP quantum dots. I show how strain and valence band offset affect quantum dot many-body properties: the excitonic fine structure, an important factor for efficient entangled photon pair generation, and the biexciton and charged exciton binding energies.

  16. Entangled State Representation for Four-Wave Mixing

    Institute of Scientific and Technical Information of China (English)

    MA Shan-Jun; LU Hai-Liang; FAN Hong-Yi

    2008-01-01

    We introduce the entangled state representation to describe the four-wave mixing. We find that the four-wave mixing operator, which engenders the correct input-output field transformation, has a natural representation in the entangled state representation. In this way, we see that the four-wave mixing process not only involves squeezing but also is an entanglement process. This analysis brings convenience to the calculation of quadrature-amplitude measurement for the output state of four-wave mixing process.

  17. Entangled State Representation for Four-Wave Mixing

    Science.gov (United States)

    Ma, Shan-Jun; Lu, Hai-Liang; Fan, Hong-Yi

    2008-08-01

    We introduce the entangled state representation to describe the four-wave mixing. We find that the four-wave mixing operator, which engenders the correct input-output field transformation, has a natural representation in the entangled state representation. In this way, we see that the four-wave mixing process not only involves squeezing but also is an entanglement process. This analysis brings convenience to the calculation of quadrature-amplitude measurement for the output state of four-wave mixing process.

  18. Role of valence states of adsorbates in inelastic electron tunneling spectroscopy: A study of nitric oxide on Cu(110) and Cu(001)

    Science.gov (United States)

    Shiotari, Akitoshi; Okuyama, Hiroshi; Hatta, Shinichiro; Aruga, Tetsuya; Alducin, Maite; Frederiksen, Thomas

    2016-08-01

    We studied nitric oxide (NO) molecules on Cu(110) and Cu(001) surfaces with low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). NO monomers on the surfaces are characterized by STM images reflecting 2 π* resonance states located at the Fermi level. NO is bonded vertically to the twofold short-bridge site on Cu(110) and to the fourfold hollow site on Cu(001). When NO molecules form dimers on the surfaces, the valence orbitals are modified due to the covalent bonding. We measured inelastic electron tunneling spectroscopy (IETS) for both NO monomers and dimers on the two surfaces, and detected characteristic structures assigned to frustrated rotation and translation modes by density functional theory simulations. Considering symmetries of valence orbitals and vibrational modes, we explain the intensity of the observed IETS signals in a qualitative manner.

  19. Universal behavior of chalcogenides of rare-earth metals in the transition to a state with intermediate valence at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Tsiok, O. B.; Khvostantsev, L. G.; Brazhkin, V. V., E-mail: brazhkin@hppi.troitsk.ru [Russian Academy of Sciences, Vereshchagin Institute of High-Pressure Physics (Russian Federation)

    2015-06-15

    Precision measurements of resistivity, thermopower, and volume are performed for TmS, TmSe, and TmTe under a hydrostatic pressure up to 8 GPa. Comparison of the transport properties and volume of TmTe and SmTe in the valence transition region demonstrates a complete analogy up to quantitative coincidence. It is shown that the thermopower of all thulium and samarium chalcogenides in the lattice collapse region and in subsequent rearrangement of the electron spectrum in a wide range of pressures follow a universal dependence corresponding the passage of the Fermi level through the peak of the density of states (DOS). The results are considered in the context of ideas about the exciton nature of the intermediate valence in chalcogenides of rare-earth metals.

  20. Characterization of the pressure-induced second-order phase transition in the mixed-valence vanadate BaV{sub 6}O{sub 11}

    Energy Technology Data Exchange (ETDEWEB)

    Friese, Karen; Grzechnik, Andrzej [Universidad del Pais Vasco, Bilbao (Spain). Dept. de Fisica Materia Condensada; Kanke, Yasushi [National Inst. for Mateials Science, Tsukuba, Ibaraki (Japan). Advanced Nano Materials Lab.

    2009-06-15

    The pressure dependence of the structure of the mixedvalence vanadate BaV{sub 6}O{sub 11} was studied with single-crystal Xray diffraction in a diamond-anvil cell. The compressibility data could be fitted with a Murnaghan equation of state with the zero-pressure bulk modulus B{sub 0}=161(7) GPa and the unitcell volume at ambient pressure=387.1(3) A{sup 3} (B'=4.00). A phase transition involving a symmetry reduction from P6{sub 3}/mmc to P6{sub 3}mc can be reliably detected in the high-pressure data. The estimated transition pressure lies in the range 1.18valence distribution among the symmetrically independent vanadium sites has to be taken into account. (orig.)

  1. Geometric multiaxial representation of N -qubit mixed symmetric separable states

    Science.gov (United States)

    SP, Suma; Sirsi, Swarnamala; Hegde, Subramanya; Bharath, Karthik

    2017-08-01

    The study of N -qubit mixed symmetric separable states is a longstanding challenging problem as no unique separability criterion exists. In this regard, we take up the N -qubit mixed symmetric separable states for a detailed study as these states are of experimental importance and offer an elegant mathematical analysis since the dimension of the Hilbert space is reduced from 2N to N +1 . Since there exists a one-to-one correspondence between the spin-j system and an N -qubit symmetric state, we employ Fano statistical tensor parameters for the parametrization of the spin-density matrix. Further, we use a geometric multiaxial representation (MAR) of the density matrix to characterize the mixed symmetric separable states. Since the separability problem is NP-hard, we choose to study it in the continuum limit where mixed symmetric separable states are characterized by the P -distribution function λ (θ ,ϕ ) . We show that the N -qubit mixed symmetric separable states can be visualized as a uniaxial system if the distribution function is independent of θ and ϕ . We further choose a distribution function to be the most general positive function on a sphere and observe that the statistical tensor parameters characterizing the N -qubit symmetric system are the expansion coefficients of the distribution function. As an example for the discrete case, we investigate the MAR of a uniformly weighted two-qubit mixed symmetric separable state. We also observe that there exists a correspondence between the separability and classicality of states.

  2. Maximal entanglement versus entropy for mixed quantum states

    CERN Document Server

    Wei, T C; Goldbart, P M; Kwiat, P G; Munro, W J; Verstraete, F; Wei, Tzu-Chieh; Nemoto, Kae; Goldbart, Paul M.; Kwiat, Paul G.; Munro, William J.; Verstraete, Frank

    2003-01-01

    Maximally entangled mixed states are those states that, for a given mixedness, achieve the greatest possible entanglement. For two-qubit systems and for various combinations of entanglement and mixedness measures, the form of the corresponding maximally entangled mixed states is determined primarily analytically. As measures of entanglement, we consider entanglement of formation, relative entropy of entanglement, and negativity; as measures of mixedness, we consider linear and von Neumann entropies. We show that the forms of the maximally entangled mixed states can vary with the combination of (entanglement and mixedness) measures chosen. Moreover, for certain combinations, the forms of the maximally entangled mixed states can change discontinuously at a specific value of the entropy.

  3. Thermomagnetic phenomena in the mixed state of high temperature superconductors

    Science.gov (United States)

    Meilikhov, E. Z.

    1995-01-01

    Galvano- and thermomagnetic-phenomena in high temperature superconductors, based on kinetic coefficients, are discussed, along with a connection between the electric field and the heat flow in superconductor mixed state. The relationship that determines the transport coefficients of high temperature superconductors in the mixed state based on Seebeck and Nernst effects is developed. It is shown that this relationship is true for a whole transition region of the resistive mixed state of a superconductor. Peltier, Ettingshausen and Righi-Leduc effects associated with heat conductivity as related to high temperature superconductors are also addressed.

  4. Synthesizing arbitrary two-photon polarization mixed states

    CERN Document Server

    Wei, T C; Branning, D; Goldbart, P M; James, D F V; Jeffrey, E; Kwiat, P G; Mukhopadhyay, S; Peters, N A; Wei, Tzu-Chieh; Altepeter, Joseph B.; Branning, David; Goldbart, Paul M.; Jeffrey, Evan; Kwiat, Paul G.; Mukhopadhyay, Swagatam; Peters, Nicholas A.

    2005-01-01

    Two methods for creating arbitrary two-photon polarization pure states are introduced. Based on these, four schemes for creating two-photon polarization mixed states are proposed and analyzed. The first two schemes can synthesize completely arbitrary two-qubit mixed states, i.e., control all 15 free parameters: Scheme I requires several sets of crystals, while Scheme II requires only a single set, but relies on decohering the pump beam. Additionally, we describe two further schemes which are much easier to implement. Although the total capability of these is still being studied, we show that they can synthesize all two-qubit Werner states, maximally entangled mixed states, Collins-Gisin states, and arbitrary Bell-diagonal states.

  5. Mixed States in Bipolar Disorder: Etiology, Pathogenesis and Treatment

    Science.gov (United States)

    2017-01-01

    Many bipolar disorder patients exhibit mixed affective states, which portend a generally more severe illness course and treatment resistance. In the previous renditions of Diagnostic and Statistical Manual mixed states were narrowly defined in the context of bipolar I disorder, but with the advent of DSM-5 the term “mixed episode” was dropped and replaced by “mixed features” specifier which could be broadly applied to manic, hypomanic and depressive episodes in both the bipolar spectrum and major depressive disorders. This paradigm shift reflected their significance in the prognosis and overall management of mood disorders, so that the clinicians should thoroughly familiarize themselves with the contemporary notions surrounding these conditions. The purpose of this manuscript is to bring to light the current conceptualizations regarding the etiology, pathogenesis and treatment of mixed states. To achieve this goal, in June 2016 an extensive literature search was undertaken using the PubMed database. Some exploratory terms utilized included “mixed states”, “mixed episodes”, “switching”, “rapid cycling” cross referenced with “bipolar disorder”. Focusing on the most relevant and up to date studies, it was revealed that mixed states result from genetic susceptibility in the circadian and dopamine neurotransmission apparatuses and disturbance in the intricate catecholamine-acetylcholine neurotransmission balance which leads to mood fluctuations. The management of mixed states is challenging with atypical antipsychotics, newer anticonvulsants and electroconvulsive therapy emerging as the foremost treatment options. In conclusion, while progress has been made in the neurobiological understanding of mixed states, the currently available therapeutic modalities have only shown limited effectiveness. PMID:28184334

  6. Conditions for Local Entanglement Manipulation from Pure States to Mixed States

    Institute of Scientific and Technical Information of China (English)

    梁林梅; 陈平形; 李承祖; 黄明球

    2002-01-01

    We discuss the transformation from pure states to mixed states in a bipartite system HA (×) HB and provide the sufficient condition for this transformation. We also provide a necessary and sufficient condition for one class of this transformation. Meanwhile, the method of realization for the transformation from pure states to mixed states is also present. Furthermore, we briefly discuss the application.

  7. Coupled valence and spin state transition in (Pr0.7Sm0.3)0.7Ca0.3CoO3

    Science.gov (United States)

    Guillou, F.; Zhang, Q.; Hu, Z.; Kuo, C. Y.; Chin, Y. Y.; Lin, H. J.; Chen, C. T.; Tanaka, A.; Tjeng, L. H.; Hardy, V.

    2013-03-01

    The coupled valence and spin state transition (VSST) taking place in (Pr0.7Sm0.3)0.7Ca0.3CoO3 was investigated by soft x-ray absorption spectroscopy (XAS) experiments carried out at the Pr-M4,5, Co-L2,3, and O-1s edges. This VSST is found to be composed of a sharp Pr/Co valence and Co spin state transition centered at T* ˜ 89.3 K, followed by a smoother Co spin-state evolution at higher temperatures. At TLaCoO3, at low temperatures, it behaves much more like EuCoO3 with its highly stable LS configuration for the Co3+. Apparently, the mechanism responsible for the formation of Pr4+ at low temperatures also helps to stabilize the Co3+ in the LS configuration despite the presence of Co4+ ions. We also found out that that the Co4+ is in an IS state over the entire temperature range investigated in this study (10-290 K). The presence of Co3+ HS and Co4+ IS at elevated temperatures facilitates the conductivity of the material.

  8. Criteria of partial separability of multipartite qubit mixed-states

    CERN Document Server

    Zhong, Z Z

    2004-01-01

    In this paper, we discuss the partial separability and its criteria problems of multipartite qubit mixed-states. First we strictly define what is the partial separability of a multipartite qubit system. Next we give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit mixed-state to be partially separable is its reduction to satisfy the PPT condition.

  9. Geometric phases for non-degenerate and degenerate mixed states

    CERN Document Server

    Singh, K; Basu, K; Chen, J L; Du Jiang Feng

    2003-01-01

    This paper focuses on the geometric phase of general mixed states under unitary evolution. Here we analyze both non-degenerate as well as degenerate states. Starting with the non-degenerate case, we show that the usual procedure of subtracting the dynamical phase from the total phase to yield the geometric phase for pure states, does not hold for mixed states. To this end, we furnish an expression for the geometric phase that is gauge invariant. The parallelity conditions are shown to be easily derivable from this expression. We also extend our formalism to states that exhibit degeneracies. Here with the holonomy taking on a non-abelian character, we provide an expression for the geometric phase that is manifestly gauge invariant. As in the case of the non-degenerate case, the form also displays the parallelity conditions clearly. Finally, we furnish explicit examples of the geometric phases for both the non-degenerate as well as degenerate mixed states.

  10. Thomas rotation and the mixed state geometric phase

    Energy Technology Data Exchange (ETDEWEB)

    Levay, Peter [Department of Theoretical Physics, Institute of Physics, Technical University of Budapest, H-1521 Budapest (Hungary)

    2004-04-23

    It is shown that Uhlmann's parallel transport of purifications along a path of mixed states represented by 2 x 2 density matrices is just the path-ordered product of Thomas rotations. These rotations are invariant under hyperbolic translations inside the Bloch sphere that can be regarded as the Poincare ball model of hyperbolic geometry. A general expression for the mixed state geometric phase for an arbitrary geodesic triangle in terms of the Bures fidelities is derived. The formula gives back the solid angle result well known from studies of the pure state geometric phase. It is also shown that this mixed state anholonomy can be reinterpreted as the pure state non-Abelian anholonomy of entangled states living in a suitable restriction of the quaternionic Hopf bundle. In this picture Uhlmann's parallel transport is just the Pancharatnam transport of quaternionic spinors.

  11. Induced measures in the space of mixed quantum states

    Energy Technology Data Exchange (ETDEWEB)

    Zyczkowski, Karol [Centrum Fizyki Teoretycznej, Polska Akademia Nauk, Warsaw, Poland and Instytut Fizyki, Uniwersytet Jagiellonski, Crakow (Poland)). E-mail: karol@cft.edu.pl; Sommers, Hans-Juergen [Fachbereich Physik, Universitaet-Gesamthochschule Essen, Essen (Germany)). E-mail: sommers@next30.theo-phys.uni-essen.de

    2001-09-07

    We analyse several product measures in the space of mixed quantum states. In particular, we study measures induced by the operation of partial tracing. The natural, rotationally invariant measure on the set of all pure states of a NxK composite system, induces a unique measure in the space of NxN mixed states (or in the space of KxK mixed states, if the reduction takes place with respect to the first subsystem). For K=N the induced measure is equal to the Hilbert-Schmidt measure, which is shown to coincide with the measure induced by singular values of non-Hermitian random Gaussian matrices pertaining to the Ginibre ensemble. We compute several averages with respect to this measure and show that the mean entanglement of NxN pure states behaves as lnN-1/2. (author)

  12. Induced measures in the space of mixed quantum states

    CERN Document Server

    Zyczkowski, K; Zyczkowski, Karol; Sommers, Hans-Juergen

    2001-01-01

    We analyze several product measures in the space of mixed quantum states. In particular we study measures induced by the operation of partial tracing. The natural, rotationally invariant measure on the set of all pure states of a N x K composite system, induces a unique measure in the space of N x N mixed states (or in the space of K x K mixed states, if the reduction takes place with respect to the first subsystem). For K=N the induced measure is equal to the Hilbert-Schmidt measure, which is shown to coincide with the measure induced by singular values of non-Hermitian random Gaussian matrices pertaining to the Ginibre ensemble. We compute several averages with respect to this measure and show that the mean entanglement of $N \\times N$ pure states behaves as lnN-1/2.

  13. Symmetry conserving configuration mixing method with cranked states

    CERN Document Server

    Borrajo, Marta; Egido, J Luis

    2015-01-01

    We present the first calculations of a symmetry conserving configuration mixing method (SCCM) using time-reversal symmetry breaking Hartree-Fock-Bogoliubov (HFB) states with the Gogny D1S interaction. The method includes particle number and tridimensional angular momentum symmetry restorations as well as configuration mixing within the generator coordinate method (GCM) framework. The nucleus $^{32}$Mg is chosen to show the performance and reliability of the calculations. Additionally, $0^{+}_{1}$, $2^{+}_{1}$ and $4^{+}_{1}$ states are computed for the magnesium isotopic chain, where a noticeable compression of the spectrum is obtained by including cranked states, leading to a very good agreement with the known experimental data.

  14. Symmetry conserving configuration mixing method with cranked states

    Directory of Open Access Journals (Sweden)

    Marta Borrajo

    2015-06-01

    Full Text Available We present the first calculations of a symmetry conserving configuration mixing method (SCCM using time-reversal symmetry breaking Hartree–Fock–Bogoliubov (HFB states with the Gogny D1S interaction. The method includes particle number and tridimensional angular momentum symmetry restorations as well as configuration mixing within the generator coordinate method (GCM framework. The nucleus 32Mg is chosen to show the performance and reliability of the calculations. Additionally, 01+, 21+ and 41+ states are computed for the magnesium isotopic chain, where a noticeable compression of the spectrum is obtained by including cranked states, leading to a very good agreement with the known experimental data.

  15. Entanglement Distillation for Mixed States Using Particle Statistics

    Institute of Scientific and Technical Information of China (English)

    HUANG Xiao-Li; CHENG Li-Hong; YI Xue-Xi

    2006-01-01

    @@ We extend the idea of entanglement concentration protocol for pure states (Phys. Rev. Lett. 88, 187903) to the case of entanglement distillation for mixed states. The scheme works only with particle statistics and local operations, without the need of any other interactions.

  16. Teleportation of Quantum States through Mixed Entangled Pairs

    Institute of Scientific and Technical Information of China (English)

    ZHENG Shi-Biao

    2006-01-01

    @@ We describe a protocol for quantum state teleportation via mixed entangled pairs. With the help of an ancilla,near-perfect teleportation might be achieved. For pure entangled pairs, perfect teleportation might be achieved with a certain probability without using an ancilla. The protocol is generalized to teleportation of multiparticle states and quantum secret sharing.

  17. Influence of Mn valence state and characteristic of TiO2 on the performance of Mn-Ti catalysts in ozone decomposition.

    Science.gov (United States)

    Kwon, Dong Wook; Kim, Geo Jong; Won, Jong Min; Hong, Sung Chang

    2017-01-16

    The effects of physicochemical properties of Mn-Ti catalysts on O3 conversion were examined. The catalysts were prepared by a wet impregnation method that gave manganese supported on various commercial sources of TiO2. The properties of the catalysts were studied using physicochemical techniques, including Brunauer-Emmett-Teller (BET) surface area analysis, X-ray diffraction (XRD), H2 temperature-programmed reduction (H2-TPR), X-ray photoelectron spectroscopy (XPS), and thermal gravimetric analysis (TGA). The O3 decomposition tests of Mn-Ti catalysts with various manganese loadings revealed that the 10 wt% manganese catalyst exhibited optimal, excellent activity. The O3 conversion and Mn valence state of the Mn-Ti catalysts were different, depending on the structure of the TiO2 source. Increasing the O/Ti surface atomic ratio in TiO2 increased the Mn(3+) ratio. The Mn(3+) ratio directly affected the O3 decomposition activity of the Mn-Ti catalyst. When the Mn(3+) ratio was the largest, the catalyst showed the highest activity in O3 decomposition. The valence state of Mn exposed to the surface was a critical factor in O3 decomposition by Mn-Ti catalysts.

  18. Valence-Bond Theory and Chemical Structure.

    Science.gov (United States)

    Klein, Douglas J.; Trinajstic, Nenad

    1990-01-01

    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  19. Color tuning of Eu-Tb co-doped borophosphate glasses for white light through valence state adjustment

    Institute of Scientific and Technical Information of China (English)

    XU Suo-cheng; ZHENG Xi; TIAN Hua; LV Tian-shuai; WANG Peng; WANG Da-jian

    2011-01-01

    The dependence of color points of white light on the composition of borophosphate glasses co-doped with europium (Eu) and terbium (Tb) has been investigated in terms of valence change of rare earth ions.Under ultraviolet (UV) excitation,the white light is observed to be from a combination of 4f65d → 4f7band transition emission at 425 nm for Eu2+,5D0 → 7FJ (J=-l,2) lineemissions at 593 nm and 611 nm for Eu3+,and 5D4 → 7F5 band transition emission at 545 nm for Tb3+.By varying the glass composition,the resultant emission color can be tuned efficiently.Eventually,the optimized white light with commission intemational de l'Eclairage (CIE) coordinate of (0.3382,0.2763) and the correlate color temperature (CCT) at 5010 K are achieved.

  20. Entangled mixed-state generation by twin-photon scattering

    CERN Document Server

    Puentes, G; Voigt, D; Woerdman, J P

    2006-01-01

    We report novel experimental results on mixed-state generation by multi-mode scattering of polarization-entangled photons. By using a large variety of scattering media we obtain two markedly different classes of scattered states; namely Werner-like and sub-Werner-like states. Our experimental findings are in excellent agreement with a phenomenological model based upon the description of a scattering process as a quantum map.

  1. N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene

    CERN Document Server

    Guo, Sheng; Hu, Weifeng; Sun, Qiming; Chan, Garnet Kin-Lic

    2015-01-01

    The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to tackle static correlation in large active spaces. We present a combination of the DMRG and strongly-contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high order reduced density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of poly-p-phenylene vinylene(PPV).

  2. Entanglement on mixed stabilizer states: normal forms and reduction procedures

    Energy Technology Data Exchange (ETDEWEB)

    Audenaert, Koenraad M R; Plenio, Martin B [Blackett Laboratory, Imperial College London, Prince Consort Road, London SW7 2BW (United Kingdom); Institute for Mathematical Sciences, Imperial College London, Exhibition Road, London SW7 2BW (United Kingdom)

    2005-08-01

    The stabilizer formalism allows the efficient description of a sizeable class of pure as well as mixed quantum states of n-qubit systems. That same formalism has important applications in the field of quantum error correcting codes, where mixed stabilizer states correspond to projectors on subspaces associated with stabilizer codes. In this paper, we derive efficient reduction procedures to obtain various useful normal forms for stabilizer states. We explicitly prove that these procedures will always converge to the correct result and that these procedures are efficient in that they only require a polynomial number of operations on the generators of the stabilizers. On one hand, we obtain two single-party normal forms. The first, the row-reduced echelon form, is obtained using only permutations and multiplications of generators. This form is useful to calculate partial traces of stabilizer states. The second is the fully reduced form, where the reduction procedure invokes single-qubit operations and CNOT operations as well. This normal form allows for the efficient calculation of the overlap between two stabilizer states, as well as of the Uhlmann fidelity between them, and their Bures distance. On the other hand, we also find a reduction procedure of bipartite stabilizer states, where the operations involved are restricted to be local ones. The two-party normal form thus obtained lays bare a very simple bipartite entanglement structure of stabilizer states. To wit, we prove that every bipartite mixed stabilizer state is locally equivalent to a direct product of a number of maximally entangled states and, potentially, a separable state. As a consequence, using this normal form we can efficiently calculate every reasonable bipartite entanglement measure of mixed stabilizer states.

  3. High-pressure synthesis, crystal structure, and unusual valence state of novel perovskite oxide CaCu3Rh4O12.

    Science.gov (United States)

    Yamada, Ikuya; Ochi, Mikiko; Mizumaki, Masaichiro; Hariki, Atsushi; Uozumi, Takayuki; Takahashi, Ryoji; Irifune, Tetsuo

    2014-07-21

    A novel perovskite oxide, CaCu3Rh4O12, has been synthesized under high-pressure and high-temperature conditions (15 GPa and 1273 K). Rietveld refinement of synchrotron X-ray powder diffraction data indicates that this compound crystallizes in a cubic AA'3B4O12-type perovskite structure. Synchrotron X-ray absorption and photoemission spectroscopy measurements reveal that the Cu and Rh valences are nearly trivalent. The spectroscopic analysis based on calculations suggests that the appropriate ionic model of this compound is Ca(2+)Cu(∼2.8+)3Rh(∼3.4+)4O12, as opposed to the conventional Ca(2+)Cu(2+)3Rh(4+)4O12. The uncommon valence state of this compound is attributed to the relative energy levels of the Cu 3d and Rh 4d orbitals, in which the large crystal-field splitting energy of the Rh 4d orbitals is substantial.

  4. Accuracy of embedded fragment calculation for evaluating electron interactions in mixed valence magnetic systems: study of 2e-reduced lindqvist polyoxometalates.

    Science.gov (United States)

    Suaud, Nicolas; López, Xavier; Ben Amor, Nadia; Bandeira, Nuno A G; de Graaf, Coen; Poblet, Josep M

    2015-02-10

    Accurate quantum chemical calculations on real-world magnetic systems are challenging, the inclusion of electron correlation being the bottleneck of such task. One method proposed to overcome this difficulty is the embedded fragment approach. It tackles a chemical problem by dividing it into small fragments, which are treated in a highly accurate way, surrounded by an embedding included at an approximate level. For the vast family of medium-to-large sized polyoxometalates, two-electron-reduced systems are habitual and their magnetic properties are interesting. In this paper, we aim at assessing the quality of embedded fragment calculations by checking their ability to reproduce the electronic spectra of a complete system, here the mixed-metal series [MoxW6-xO19](4-) (x = 0-6). The microscopic parameters extracted from fragment calculations (electron hopping, intersite electrostatic repulsion, local orbital energy, etc.) have been used to reproduce the spectra through model Hamiltonian calculations. These energies are compared to the results of the highly accurate ab initio difference dedicated configuration interaction (DDCI) method on the complete system. In general, the model Hamiltonian calculations using parameters extracted from embedded fragments nearly exactly reproduce the DDCI spectra. This is quite an important result since it can be generalized to any inorganic magnetic system. Finally, the occurrence of singlet or triplet ground states in the series of molecules studied is rationalized upon the interplay of the parameters extracted.

  5. Development of hard x-ray photoelectron SPLEED-based spectrometer applicable for probing of buried magnetic layer valence states

    CERN Document Server

    Kozina, Xeniya; Karel, Julie; Ouardi, Siham; Yamamoto, Masafumi; Kobayashi, Keisuke; Schonhense, Gerd; Fecher, Gerhard H; Felser, Claudia; Ikenaga, Eiji

    2015-01-01

    A novel design of high-voltage compatible polarimeter for spin-resolved hard x-ray photoelectron spectroscopy (Spin-HAXPES) went into operation at beamline BL09XU of SPring-8 in Hyogo, Japan. The detector is based on the well-established principle of electron diffraction from a W(001) single-crystal at a scattering energy of 103.5 eV. Its special feature is that it can be operated at a high negative bias potential up to 10 kV, necessary to access the HAXPES range. The polarimeter is operated behind a large hemispherical analyzer (Scienta R-4000). It was optimized for high transmission of the transfer optics. The exit plane of the analyzer contains a delay-line detector (20 mm dia.) for conventional multichannel intensity spectroscopy simultaneously with single-channel spin analysis. The performance of the combined setup is demonstrated by the first spin-resolved data for the valence-region of a FeCo functional layer of a tunneling device, buried beneath 3 nm of oxidic material. The well-structured spin polari...

  6. Y(3940) as a mixed charmonium-molecule state

    Science.gov (United States)

    Albuquerque, R. M.; Dias, J. M.; Nielsen, M.; Zanetti, C. M.

    2014-04-01

    Using the QCD sum rules approach, we study the mass and the decay widths of the Y(3940) state, assuming that it can be described by a mixed charmonium-molecule scalar state, i.e., a mixture between the χc0 charmonium and D*D ¯* molecule. Using a current with JPC=0++, we estimate for the mixing angle, θ =(76.0±5.0)°, resulting in a mass value of MY=(3.95±0.11) GeV, which is in reasonable agreement with the experimental mass of the Y(3940) state. For the decay width, we evaluate the channels Y→J/ψω and Y→γγ. We find the values ΓY→J/ψω≈(1.7±0.6) MeV and ΓY→γγ≈(1.6±1.3) KeV, respectively. We also study the decay process of this state into channels containing DD ¯ mesons in the final state. The result for the order of magnitude of the product ΓY→γγ×ΓY→J/ψω˜O(103) KeV2 is also in reasonable agreement with the experimental data. We thus conclude that the present description of the Y(3940) as a mixed charmonium-molecule state is a possible scenario to explain the structure of such a state.

  7. Spin Effects in Two Quark System and Mixed States

    CERN Document Server

    Haysak, I I; Morokhovych, V; Chalupka, S; Salak, M; Fekete, Yu.

    2003-01-01

    Based on the numeric solution of a system of coupled channels for vector mesons ($S$- and $D$-waves mixing) and for tensor mesons ($P$- and $F$-waves mixing) mass spectrum and wave functions of a family of vector mesons $q\\bar{q}$ in triplet states are obtained. The calculations are performed using a well known Cornell potential with a mixed Lorentz-structure of the confinement term. The spin-dependent part of the potential is taken from the Breit-Fermi approach. The effect of singular terms of potential is considered in the framework of the perturbation theory and by a configuration interaction approach (CIA), modified for a system of coupled equations. It is shown that even a small contribution of the $D$-wave to be very important at the calculation of certain characteristics of the meson states.

  8. Mixed Charmonium-Molecule Interpretation for the Y (3940) State

    Science.gov (United States)

    Albuquerque, R. M.; Dias, J. M.; Nielsen, M.; Zanetti, C. M.

    2015-07-01

    QCD sum rules are used to study the mass and the decay widths of the Y(3940) state. We assume that it can be described by a mixed charmonium-molecule scalar current with JPC = 0++. Using a mixing angle θ = (76.0±5.0)°, we obtain MY = (3.95±0.11) GeV, which is in good agreement with the experimental mass of the Y(3940) state. We also evaluate the decay width in the channels Y → J/ψω and Y → γγ obtaining the values ΓY → j/ψω ≈ (1.7± 0.6) MeV and ΓY→γγ ≈ (1.6 ± 1.3) KeV, respectively. We also study the decay process of this state into channels containing DD mesons in the final state.

  9. Peltier effect in the mixed state of high- Tc superconductors

    Science.gov (United States)

    Logvenov, G. Yu.; Ryazanov, V. V.; Ustinov, A. V.; Huebener, R. P.

    1991-04-01

    The Peltier and Seebeck effects in the mixed state of high- Tc superconductors are proportional to the resistivity due to flux motion. Therefore, both effects also show the broadening of the transition regime characteristic for these superconductors. The origin of the Peltier effect is discussed in detail, and the validity of the Thomson relation is confirmed, as expected.

  10. An electrolyte CPA equation of state for mixed solvent electrolytes

    DEFF Research Database (Denmark)

    Maribo-Mogensen, Bjørn; Thomsen, Kaj; Kontogeorgis, Georgios M.

    2015-01-01

    that the predictive capabilities could be improved through the development of an electrolyte equation of state. In this work, the Cubic Plus Association (CPA) Equation of State is extended to handle mixtures containing electrolytes by including the electrostatic contributions from the Debye-Hückel and Born terms...... depression. Finally, the model is applied to predict VLE, LLE, and SLE in aqueous salt mixtures as well as in mixed solvents....

  11. Photonic states mixing beyond the plasmon hybridization model

    Science.gov (United States)

    Suryadharma, Radius N. S.; Iskandar, Alexander A.; Tjia, May-On

    2016-07-01

    A study is performed on a photonic-state mixing-pattern in an insulator-metal-insulator cylindrical silver nanoshell and its rich variations induced by changes in the geometry and dielectric media of the system, representing the combined influences of plasmon coupling strength and cavity effects. This study is performed in terms of the photonic local density of states (LDOS) calculated using the Green tensor method, in order to elucidate those combined effects. The energy profiles of LDOS inside the dielectric core are shown to exhibit consistently growing number of redshifted photonic states due to an enhanced plasmon coupling induced state mixing arising from decreased shell thickness, increased cavity size effect, and larger symmetry breaking effect induced by increased permittivity difference between the core and the background media. Further, an increase in cavity size leads to increased additional peaks that spread out toward the lower energy regime. A systematic analysis of those variations for a silver nanoshell with a fixed inner radius in vacuum background reveals a certain pattern of those growing number of redshifted states with an analytic expression for the corresponding energy downshifts, signifying a photonic state mixing scheme beyond the commonly adopted plasmon hybridization scheme. Finally, a remarkable correlation is demonstrated between the LDOS energy profiles outside the shell and the corresponding scattering efficiencies.

  12. Photonic states mixing beyond the plasmon hybridization model

    Energy Technology Data Exchange (ETDEWEB)

    Suryadharma, Radius N. S.; Iskandar, Alexander A., E-mail: iskandar@fi.itb.ac.id; Tjia, May-On [Physics of Magnetism and Photonics Research Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia)

    2016-07-28

    A study is performed on a photonic-state mixing-pattern in an insulator-metal-insulator cylindrical silver nanoshell and its rich variations induced by changes in the geometry and dielectric media of the system, representing the combined influences of plasmon coupling strength and cavity effects. This study is performed in terms of the photonic local density of states (LDOS) calculated using the Green tensor method, in order to elucidate those combined effects. The energy profiles of LDOS inside the dielectric core are shown to exhibit consistently growing number of redshifted photonic states due to an enhanced plasmon coupling induced state mixing arising from decreased shell thickness, increased cavity size effect, and larger symmetry breaking effect induced by increased permittivity difference between the core and the background media. Further, an increase in cavity size leads to increased additional peaks that spread out toward the lower energy regime. A systematic analysis of those variations for a silver nanoshell with a fixed inner radius in vacuum background reveals a certain pattern of those growing number of redshifted states with an analytic expression for the corresponding energy downshifts, signifying a photonic state mixing scheme beyond the commonly adopted plasmon hybridization scheme. Finally, a remarkable correlation is demonstrated between the LDOS energy profiles outside the shell and the corresponding scattering efficiencies.

  13. Two states are not enough: quantitative evaluation of the valence-bond intramolecular charge-transfer model and its use in predicting bond length alternation effects.

    Science.gov (United States)

    Jarowski, Peter D; Mo, Yirong

    2014-12-15

    The structural weights of the canonical resonance contributors used in the Two-state valence-bond charge-transfer model, neutral (N, R1) and ionic (VB-CT, R2), to the ground states and excited states of a series of linear dipolar intramolecular charge-transfer chromophores containing a buta-1,3-dien-1,4-diyl bridge have been computed by using the block-localized wavefunction (BLW) method at the B3LYP/6-311+G(d) level to provide the first quantitative assessment of this simple model. Ground- and excited-state analysis reveals surprisingly low ground-state structural weights for the VB-CT resonance form using either this Two-state model or an expanded Ten-state model. The VB-CT state is found to be more prominent in the excited state. Individual resonance forms were structurally optimized to understand the origins of the bond length alternation (BLA) of the bridging unit. Using a Wheland energy-based weighting scheme, the weighted average of the optimized bond lengths with the Two-state model was unable to reproduce the BLA features with values 0.04 to 0.02 Å too large compared to the fully delocalized (FD) structure (BLW: ca. -0.13 to -0.07 Å, FD: ca. -0.09 to -0.05 Å). Instead, an expanded Ten-state model fit the BLA values of the FD structure to within only 0.001 Å of FD. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Synthesis, structural transformation, thermal stability, valence state, and magnetic and electronic properties of PbNiO3 with perovskite- and LiNbO3-type structures.

    Science.gov (United States)

    Inaguma, Yoshiyuki; Tanaka, Kie; Tsuchiya, Takeshi; Mori, Daisuke; Katsumata, Tetsuhiro; Ohba, Tomonori; Hiraki, Ko-ichi; Takahashi, Toshihiro; Saitoh, Hiroyuki

    2011-10-26

    We synthesized two high-pressure polymorphs PbNiO(3) with different structures, a perovskite-type and a LiNbO(3)-type structure, and investigated their formation behavior, detailed structure, structural transformation, thermal stability, valence state of cations, and magnetic and electronic properties. A perovskite-type PbNiO(3) synthesized at 800 °C under a pressure of 3 GPa crystallizes as an orthorhombic GdFeO(3)-type structure with a space group Pnma. The reaction under high pressure was monitored by an in situ energy dispersive X-ray diffraction experiment, which revealed that a perovskit-type phase was formed even at 400 °C under 3 GPa. The obtained perovskite-type phase irreversibly transforms to a LiNbO(3)-type phase with an acentric space group R3c by heat treatment at ambient pressure. The Rietveld structural refinement using synchrotron X-ray diffraction data and the XPS measurement for both the perovskite- and the LiNbO(3)-type phases reveal that both phases possess the valence state of Pb(4+)Ni(2+)O(3). Perovskite-type PbNiO(3) is the first example of the Pb(4+)M(2+)O(3) series, and the first example of the perovskite containing a tetravalent A-site cation without lone pair electrons. The magnetic susceptibility measurement shows that the perovskite- and LiNbO(3)-type PbNiO(3) undergo antiferromagnetic transition at 225 and 205 K, respectively. Both the perovskite- and LiNbO(3)-type phases exhibit semiconducting behavior.

  15. Race-mixing and science in the United States.

    Science.gov (United States)

    Farber, Paul

    2003-12-01

    Scientific racism was widely used as a justification to oppose race-mixing in the United States. Historians have justly criticized this abuse of science, but have overlooked some of the important ways in which science was used in the 1930s and 1940s to overturn scientific racism and opposition to race-mixing. Of particular importance was the cultural anthropology of Franz Boas and the evolutionary biology of Theodosius Dobzhansky, which supplied arguments against racism and fundamentally altered the scientific understanding of race.

  16. Studies on the equation of state of mixed carbide fuel

    Science.gov (United States)

    Joseph, M.; Mathews, C. K.; Rao, P. Bhaskar

    1989-12-01

    The equation of state of reactor fuels is required up to very high temperatures in order to assess the energy release in hypothetical core disruptive accidents (HCM). Though the mixed carbide of uranium and plutonium is a candidate fuel material for fast breeder reactors, much information is not available on its equation of state. This paper reports the results of our studies to obtain the equilibrium vapour pressures of uranium carbide and uranium-plutonium mixed carbide of varying compositions in the temperature range of 1300-9000 K. An extrapolation method based on the principles of equilibrium thermodynamics has been used as also the principle of corresponding states. The agreement between the different results are discussed and their implications in HCDA calculations brought out.

  17. Crystal Structure and Characterization of a New Mixed-valence Manganese(Ⅲ/Ⅳ) Complex: [Mn2(cyclen)2(μ-O)2](ClO4)3-4H2O

    Institute of Scientific and Technical Information of China (English)

    任颜卫; 李珺; 张逢星; 张金花; 郭惠

    2005-01-01

    The mixed-valence manganese(Ⅲ/Ⅳ) complex [Mn2(cyclen)2(μ-O)2](ClO4)3-4H2O (1) (cyclen=1,4,7,10-tetraazacyclododecan) with chemical formula C16H48Cl3Mn2N8O18 has been synthesized and characterized by single crystal X-ray diffraction analysis, elemental analysis, IR and electronic spectra. The results showed that the manganese(Ⅲ/Ⅳ) ions were six-coordinated by four nitrogen atoms from cyclen and two oxygen atoms from the oxygen bridge, forming a distorted octahedron geometry. There were two very strong peaks in the range of 400-700 nm in electronic spectrum, which was similar to Mn catalase and Mn ribonucleotide reductase extracted from organisms.Electrochemical study indicated that the complex underwent a quasi-reversible one-electron reduction and oxidation at E1/2=0.827 V in acetonitrile.

  18. Optimal discrimination of single-qubit mixed states

    Science.gov (United States)

    Weir, Graeme; Barnett, Stephen M.; Croke, Sarah

    2017-08-01

    We consider the problem of minimum-error quantum state discrimination for single-qubit mixed states. We present a method which uses the Helstrom conditions constructively and analytically; this algebraic approach is complementary to existing geometric methods, and solves the problem for any number of arbitrary signal states with arbitrary prior probabilities. It has long been known that the minimum-error probability is given by the trace of the Lagrange operator Γ . The remarkable feature of our approach is the central role played not by Γ , but by its inverse.

  19. Random Bures mixed states and the distribution of their purity

    Energy Technology Data Exchange (ETDEWEB)

    Al Osipov, V; Sommers, H-J [Fakultaet fuer Physik, Universitaet Duisburg-Essen, 47048 Duisburg (Germany); Zyczkowski, K, E-mail: Vladimir.Al.Osipov@gmail.co, E-mail: H.J.Sommers@uni-due.d, E-mail: karol@cft.edu.p [Institute of Physics, Jagiellonian University, ul. Reymonta 4, 30-059 Krakow (Poland)

    2010-02-05

    Ensembles of random density matrices determined by various probability measures are analysed. A simple and efficient algorithm to generate at random density matrices distributed according to the Bures measure is proposed. This procedure may serve as an initial step in performing the Bayesian approach to quantum state estimation based on the Bures prior. We study the distribution of purity of random mixed states. The moments of the distribution of purity are determined for quantum states generated with respect to the Bures measure. This calculation serves as an exemplary application of the 'deform-and-study' approach in the theory of integrable systems leading to one of Painleves transcendents.

  20. Emergence of string valence-bond-solid state in the frustrated J1-J2 transverse field Ising model on the square lattice

    Science.gov (United States)

    Sadrzadeh, M.; Haghshenas, R.; Jahromi, S. S.; Langari, A.

    2016-12-01

    We investigate the ground-state nature of the transverse field Ising model on the J1-J2 square lattice at the highly frustrated point J2/J1=0.5 . At zero field, the model has an exponentially large degenerate classical ground state, which can be affected by quantum fluctuations for nonzero field toward a unique quantum ground state. We consider two types of quantum fluctuations, harmonic ones by using linear spin-wave theory (LSWT) with single-spin-flip excitations above a long-range magnetically ordered background and anharmonic fluctuations, by employing a cluster-operator approach (COA) with multispin cluster-type fluctuations above a nonmagnetic cluster-ordered background. Our findings reveal that the harmonic fluctuations of LSWT fail to lift the extensive degeneracy as well as signaling a violation of the Hellmann-Feynman theorem. However, the string-type anharmonic fluctuations of COA are able to lift the degeneracy toward a string valence-bond-solid (VBS) state, which is obtained from an effective theory consistent with the Hellmann-Feynman theorem as well. Our results are further confirmed by implementing numerical tree tensor network simulation. The emergent nonmagnetic string VBS phase is gapped and breaks lattice rotational symmetry with only twofold degeneracy, which bears a continuous quantum phase transition at Γ /J1≅0.50 to the quantum paramagnet phase of high fields. The critical behavior is characterized by ν ≅1.0 and γ ≅0.33 exponents.

  1. Valence state driven site preference in the quaternary compound Ca5MgAgGe5: an electron-deficient phase with optimized bonding.

    Science.gov (United States)

    Ponou, Siméon; Lidin, Sven; Zhang, Yuemei; Miller, Gordon J

    2014-05-05

    The quaternary phase Ca5Mg0.95Ag1.05(1)Ge5 (3) was synthesized by high-temperature solid-state techniques, and its crystal structure was determined by single-crystal diffraction methods in the orthorhombic space group Pnma-Wyckoff sequence c(12) with a = 23.1481(4) Å, b = 4.4736(1) Å, c = 11.0128(2) Å, V = 1140.43(4) Å(3), Z = 4. The crystal structure can be described as linear intergrowths of slabs cut from the CaGe (CrB-type) and the CaMGe (TiNiSi-type; M = Mg, Ag) structures. Hence, 3 is a hettotype of the hitherto missing n = 3 member of the structure series with the general formula R(2+n)T2X(2+n), previously described with n = 1, 2, and 4. The member with n = 3 was predicted in the space group Cmcm-Wyckoff sequence f(5)c(2). The experimental space group Pnma (in the nonstandard setting Pmcn) corresponds to a klassengleiche symmetry reduction of index two of the predicted space group Cmcm. This transition originates from the switching of one Ge and one Ag position in the TiNiSi-related slab, a process that triggers an uncoupling of each of the five 8f sites in Cmcm into two 4c sites in Pnma. The Mg/Ag site preference was investigated using VASP calculations and revealed a remarkable example of an intermetallic compound for which the electrostatic valency principle is a critical structure-directing force. The compound is deficient by one valence electron according to the Zintl concept, but LMTO electronic structure calculations indicate electronic stabilization and overall bonding optimization in the polyanionic network. Other stability factors beyond the Zintl concept that may account for the electronic stabilization are discussed.

  2. Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding

    Energy Technology Data Exchange (ETDEWEB)

    Ponou, Simeon [Centre for Analysis and Synthesis, Lund University; Lidin, Sven [Centre for Analysis and Synthesis, Lund University; Zhang, Yuemei [Ames Laboratory; Miller, Gordon J. [Ames Laboratory

    2014-04-18

    The quaternary phase Ca5Mg0.95Ag1.05(1)Ge5 (3) was synthesized by high-temperature solid-state techniques, and its crystal structure was determined by single-crystal diffraction methods in the orthorhombic space group Pnma – Wyckoff sequence c12 with a = 23.1481(4) Å, b = 4.4736(1) Å, c = 11.0128(2) Å, V = 1140.43(4) Å3, Z = 4. The crystal structure can be described as linear intergrowths of slabs cut from the CaGe (CrB-type) and the CaMGe (TiNiSi-type; M = Mg, Ag) structures. Hence, 3 is a hettotype of the hitherto missing n = 3 member of the structure series with the general formula R2+nT2X2+n, previously described with n = 1, 2, and 4. The member with n = 3 was predicted in the space group Cmcm – Wyckoff sequence f5c2. The experimental space group Pnma (in the nonstandard setting Pmcn) corresponds to a klassengleiche symmetry reduction of index two of the predicted space group Cmcm. This transition originates from the switching of one Ge and one Ag position in the TiNiSi-related slab, a process that triggers an uncoupling of each of the five 8f sites in Cmcm into two 4c sites in Pnma. The Mg/Ag site preference was investigated using VASP calculations and revealed a remarkable example of an intermetallic compound for which the electrostatic valency principle is a critical structure-directing force. The compound is deficient by one valence electron according to the Zintl concept, but LMTO electronic structure calculations indicate electronic stabilization and overall bonding optimization in the polyanionic network. Other stability factors beyond the Zintl concept that may account for the electronic stabilization are discussed.

  3. Spin state and valence state of iron in Earth's lower mantle from synchrotron Mössbauer spectra of perovskite and post-perovskite up to 1.5 Mbar

    Science.gov (United States)

    Li, J.; Chen, B.; Gao, L.; Alp, E. E.; Hirose, K.; Zhao, J.; Xiao, Y.; Bengston, A.; Morgan, D.

    2008-12-01

    The electronic spin state and valence state of iron are fundamental parameters that govern the physical properties and chemical behavior of iron-bearing phases in the Earth's interior, including their densities, sound velocities, thermal conductivities, and chemical potentials. Of particular importance are pressure- induced changes in the spin state and valence state of iron in the predominant lower mantle phase perovskite and its high-pressure polymorph post-perovskite. These issues remain controversial due to limited experimental data on highly compressed samples, and due to the lack of theoretical guidance for interpreting experimental results. Here we present new synchrotron Mössbauer spectra of perovskite and post-perovskite samples under pressures up to 145 GPa. Samples were synthesized and characterized in the laser-heated diamond anvil cell at SPring-8, from gel starting material with the composition (Mg0.9Fe0.1)SiO3. Synchrotron Mössbauer measurements were carried out at beamlines 3-ID and 16-ID at the Advanced Photon Source. Our spectra of perovskite can be fitted with two or three iron sites with quadruple splitting of 2.97 and 0.5 mm/sec, respectively. For post-perovskite, the spectrum can be fitted with a single component that has a small quadruple splitting. We interpret these results on the basis of calculated hyperfine parameters of iron with various crystallographic sites and spin/valence states, and discuss implications for the physics and chemistry of the lowermost mantle. This work is supported by NSF through a collaborative project EAR 07-38973.

  4. Mixed electrochemical-ferroelectric states in nanoscale ferroelectrics

    Science.gov (United States)

    Yang, Sang Mo; Morozovska, Anna N.; Kumar, Rajeev; Eliseev, Eugene A.; Cao, Ye; Mazet, Lucie; Balke, Nina; Jesse, Stephen; Vasudevan, Rama K.; Dubourdieu, Catherine; Kalinin, Sergei V.

    2017-08-01

    Ferroelectricity on the nanoscale has been the subject of much fascination in condensed-matter physics for over half a century. In recent years, multiple reports claiming ferroelectricity in ultrathin ferroelectric films based on the formation of remnant polarization states, local electromechanical hysteresis loops, and pressure-induced switching were made. However, similar phenomena were reported for traditionally non-ferroelectric materials, creating a significant level of uncertainty in the field. Here we show that in nanoscale systems the ferroelectric state is fundamentally inseparable from the electrochemical state of the surface, leading to the emergence of a mixed electrochemical-ferroelectric state. We explore the nature, thermodynamics, and thickness evolution of such states, and demonstrate the experimental pathway to establish its presence. This analysis reconciles multiple prior studies, provides guidelines for studies of ferroelectric materials on the nanoscale, and establishes the design paradigm for new generations of ferroelectric-based devices.

  5. Distilling perfect GHZ states from two copies of non-GHZ-diagonal mixed states

    Science.gov (United States)

    Wang, Xin-Wen; Tang, Shi-Qing; Yuan, Ji-Bing; Zhang, Deng-Yu

    2017-06-01

    It has been shown that a nearly pure Greenberger-Horne-Zeilinger (GHZ) state could be distilled from a large (even infinite) number of GHZ-diagonal states that can be obtained by depolarizing general multipartite mixed states (non-GHZ-diagonal states) through sequences of (probabilistic) local operations and classical communications. We here demonstrate that perfect GHZ states can be extracted, with certain probabilities, from two copies of non-GHZ-diagonal mixed states when some conditions are satisfied. This result implies that it is not necessary to depolarize these entangled mixed states to the GHZ-diagonal type, and that they are better than GHZ-diagonal states for distillation of pure GHZ states. We find a wide class of multipartite entangled mixed states that fulfill the requirements. Moreover, we display that the obtained result can be applied to practical noisy environments, e.g., amplitude-damping channels. Our findings provide an important complementarity to conventional GHZ-state distillation protocols (designed for GHZ-diagonal states) in theory, as well as having practical applications.

  6. Free energy surfaces in the superconducting mixed state

    Science.gov (United States)

    Finnemore, D. K.; Fang, M. M.; Bansal, N. P.; Farrell, D. E.

    1989-01-01

    The free energy surface for Tl2Ba2Ca2Cu3O1O has been measured as a function of temperature and magnetic field to determine the fundamental thermodynamic properties of the mixed state. The change in free energy, G(H)-G(O), is found to be linear in temperature over a wide range indicating that the specific heat is independent of field.

  7. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    CERN Document Server

    Grebenshchikov, Sergy Yu

    2013-01-01

    The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to $\\tilde{X}^1\\Sigma_g^+$, $1^1\\Delta_u$, $1^1\\Sigma_u^-$, and $1^1\\Pi_g$. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true intersections, both conical and glancing. Near degeneracies can be found for each pair of six states and many intersections involve more than two states. In particular, a fivefold intersection dominates the Franck-Condon zone for the ultraviolet excitation from the ground electronic state. The seam of this intersection traces out a closed loop. All states are diabatized, and a diabatic $5\\times 5$ potential matrix is constructed, which can be used in quantum mechanical calculations of the absorption spectrum of the five exci...

  8. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    OpenAIRE

    Grebenshchikov, Sergy Yu.

    2013-01-01

    The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to $\\tilde{X}^1\\Sigma_g^+$, $1^1\\Delta_u$, $1^1\\Sigma_u^-$, and $1^1\\Pi_g$. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true int...

  9. Do Mixed States save Effective Field Theory from BICEP?

    CERN Document Server

    Collins, Hael; Vardanyan, Tereza

    2014-01-01

    The BICEP2 collaboration has for the first time observed the B-mode polarization associated with inflationary gravitational waves. Their result has some discomfiting implications for the validity of an effective theory approach to single-field inflation since it would require an inflaton field excursion larger than the Planck scale. We argue that if the quantum state of the gravitons is a mixed state based on the Bunch-Davies vacuum, then the tensor to scalar ratio r measured by BICEP is different than the quantity that enters the Lyth bound. When this is taken into account, the tension between effective field theory and the BICEP result is alleviated.

  10. Collective vs local measurements in qubit mixed state estimation

    CERN Document Server

    Bagán, E; Muñoz-Tàpia, R; Rodríguez, A

    2004-01-01

    We discuss the problem of estimating a general (mixed) qubit state. We give the optimal guess that can be inferred from any given set of measurements. For collective measurements and for a large number $N$ of copies, we show that the error in the estimation goes as 1/N. For local measurements we focus on the simpler case of states lying on the equatorial plane of the Bloch sphere. We show that standard tomographic techniques lead to an error proportional to $1/N^{1/4}$, while with our optimal data processing it is proportional to $1/N^{3/4}$.

  11. Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

    DEFF Research Database (Denmark)

    Kuhlman, T. S.; Sauer, Stephan P. A.; Solling, T. I.;

    2013-01-01

    In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two st...... states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer....

  12. Mixed-state quantum transport in correlated spin networks

    CERN Document Server

    Ajoy, Ashok; 10.1103/PhysRevA.85.042305

    2012-01-01

    Quantum spin networks can be used to transport information between separated registers in a quantum information processor. To find a practical implementation, the strict requirements of ideal models for perfect state transfer need to be relaxed, allowing for complex coupling topologies and general initial states. Here we analyze transport in complex quantum spin networks in the maximally mixed state and derive explicit conditions that should be satisfied by propagators for perfect state transport. Using a description of the transport process as a quantum walk over the network, we show that it is necessary to phase correlate the transport processes occurring along all the possible paths in the network. We provide a Hamiltonian that achieves this correlation, and use it in a constructive method to derive engineered couplings for perfect transport in complicated network topologies.

  13. Electrochemical Synthesis and Structural Characterization of a Novel Mixed-valence Copper (I)-copper (II) Complex: {[Bis(ethylenediamine) Copper (II)] Bis[diiodocuprate (I)]}

    OpenAIRE

    Mahboobeh Dashti Ardakani; Majid M. Heravi; Saeed Dehghanpour; Lida Fotouhi

    2007-01-01

    A novel, mixed-valent copper(I)-copper(II) complex, {[bis(ethylene-diamine)copper(II)] bis[diiodocuprate(I)]} (1), has been prepared by electrochemicaldissolution of a sacrificial copper anode in a solution of ethylenediamine (en), I2 andtetraethylammoniumperchlorate (TEAP) as supporting electrolyte in acetonitrile (AcN)and characterized by single-crystal X-ray structure determination. The crystal structure ofthe complex 1 shows that it consists of a CuI2 polymer formed from I- ligands bridgi...

  14. Valence State Partitioning of Cr and V Between Pyroxene - Melt: Estimates of Oxygen Fugacity for Martian Basalt QUE 94201

    Science.gov (United States)

    Karner, J. M.; Papike, J. J.; Shearer, C. K.; McKay, G.; Le, L.; Burger, P.

    2007-01-01

    Several studies, using different oxybarometers, have suggested that the variation of fO2 in martian basalts spans about 3 log units from approx. IW-1 to IW+2. The relatively oxidized basalts (e.g., pyroxene-phyric Shergotty) are enriched in incompatible elements, while the relatively reduced basalts (e.g., olivine-phyric Y980459) are depleted in incompatible elements. A popular interpretation of the above observations is that the martian mantle contains two reservoirs; 1) oxidized and enriched, and 2) reduced and depleted. The basalts are thus thought to represent mixing between these two reservoirs. Recently, Shearer et al. determined the fO2 of primitive olivine-phyric basalt Y980459 to be IW+0.9 using the partitioning of V between olivine and melt. In applying this technique to other basalts, Shearer et al. concluded that the martian mantle shergottite source was depleted and varied only slightly in fO2 (IW to IW+1). Thus the more oxidized, enriched basalts had assimilated a crustal component on their path to the martian surface. In this study we attempt to address the above debate on martian mantle fO2 using the partitioning of Cr and V into pyroxene in pyroxene-phyric basalt QUE 94201.

  15. Discrimination of mixed quantum states. Reversible maps and unambiguous strategies

    Energy Technology Data Exchange (ETDEWEB)

    Kleinmann, Matthias

    2008-06-30

    The discrimination of two mixed quantum states is a fundamental task in quantum state estimation and quantum information theory. In quantum state discrimination a quantum system is assumed to be in one of two possible - in general mixed - non-orthogonal quantum states. The discrimination then consists of a measurement strategy that allows to decide in which state the system was before the measurement. In unambiguous state discrimination the aim is to make this decision without errors, but it is allowed to give an inconclusive answer. Especially interesting are measurement strategies that minimize the probability of an inconclusive answer. A starting point for the analysis of this optimization problem was a result by Eldar et al. [Phys. Rev. A 69, 062318 (2004)], which provides non-operational necessary and sufficient conditions for a given measurement strategy to be optimal. These conditions are reconsidered and simplified in such a way that they become operational. The simplified conditions are the basis for further central results: It is shown that the optimal measurement strategy is unique, a statement that is e.g. of importance for the complexity analysis of optimal measurement devices. The optimal measurement strategy is derived for the case, where one of the possible input states has at most rank two, which was an open problem for many years. Furthermore, using the optimality criterion it is shown that there always exists a threshold probability for each state, such that below this probability it is optimal to exclude this state from the discrimination strategy. If the two states subject to discrimination can be brought to a diagonal structure with (2 x 2)-dimensional blocks, then the unambiguous discrimination of these states can be reduced to the unambiguous discrimination of pure states. A criterion is presented that allows to identify the presence of such a structure for two self-adjoint operators. This criterion consists of the evaluation of three

  16. Geometry of n-state systems, pure and mixed

    Energy Technology Data Exchange (ETDEWEB)

    Byrd, M S [Physics Department, Southern Illinois University, Carbondale, Illinois 62901-4401 (United States); Boya, L J [Departamento de Fiica Teorica, Facultad de Ciencias, Univeridad de Zaragoza. 50009 Zaragoza (Spain); Mims, M [Center for Particle Physics, Univesity of Texas at Austin, Austin, TX 787121081 (United States); Sudarshan, E C G [Center for Particle Physics, Univesity of Texas at Austin, Austin, TX 787121081 (United States)

    2007-11-15

    We discuss the geometry of states of quantum systems in an n-dimensional Hilbert space in terms of an explicit parameterization of all such systems. The geometry of the space of pure as well as mixed states for n-state systems is discussed. The parameterization is particularly useful since it allows for the simple construction and isolation of various physically meaningful subspaces of the space of all density matrices. This is used to describe possible geometric phases, their calculation, and analyze entropy and purity (or linear entropy) functions. In particular we provide conditions under which nontrivial abelian and/or nonabelian geometric phases aris in these subspaces in terms of the given parameterization, an explicit example is given, and multidimensional ientopic surfaces are discused.

  17. Pharmacotherapy of depression and mixed states in bipolar disorder.

    Science.gov (United States)

    Montgomery, S A; Schatzberg, A F; Guelfi, J D; Kasper, S; Nemeroff, C; Swann, A; Zajecka, J

    2000-09-01

    The treatment of bipolar depression requires the resolution of depression and the establishment of mood stability. A basic problem is that the treatments used in treating bipolar depression were developed and proven effective for other disease states: antidepressants for unipolar depression, and mood stabilizers for mania. The panel addressed four unresolved questions regarding depression in relation to bipolar disorder: (1) the relative effectiveness of different antidepressant treatments; (2) the relative likelihood of mood destabilization with different antidepressant treatments; (3) the effectiveness and role of mood-stabilizing medicines as antidepressants; and (4) the optimal approach to mixed states. The selection of an antidepressant depends both on its relative lack of mania- or hypomania-provoking potential and on its effectiveness against bipolar depression. There is little definitive evidence distinguishing effectiveness of the major groups of antidepressive agents, so side-effect profiles and pharmacokinetics are major considerations. The underlying bipolar disorder should be treated with mood stabilizers started simultaneously with any antidepressive treatments. Lithium, divalproex sodium and carbamazepine have all been found to be helpful, to some extent, in treating bipolar depressive episodes as well as for long-term mood stabilization. There is little evidence for long-term benefits of antidepressive agents in bipolar disorder, and some evidence that they may destabilize the disorder. Therefore, in contrast to the long-term use of mood-stabilizers, antidepressant use is recommended on a temporary basis. The duration of antidepressant treatment is determined by past history in terms of liability for mood destabilization, and by the ability of the patient to tolerate gradual antidepressant discontinuation without return of depression. Mixed states, where symptoms of depression and mania coexist, are regarded as a predictor of relatively poor

  18. Separability of Pure States and Mixed States of the Quantum Network of Two Nodes

    Institute of Scientific and Technical Information of China (English)

    GU Zhi-Yu; QIAN Shang-Wu

    2003-01-01

    This article discusses the separability of the pure states and mixed states of the quantum network of twonodes by means of the criterion of no entanglement in terms of the covariance correlation tensor in quantum networktheory, i.e. for a composite system consisting of two nodes. The covariance correlation tensor Mjk(1, 2) is equal to zerofor all possible j and k.

  19. Relation between plasmons and the valence-band density-of-states in polymethylmethacrylate - influence of ion irradiation on damage selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Moliton, J.P. [Limoges Univ., 87 (France); Jussiaux, C.; Trigaud, T.; Lazzaroni, R. [Mons Univ. (Belgium); Lhost, O.; Bredas, J.L.; Kihn, Y.; Sevely, J. [Centre National de la Recherche Scientifique (CNRS), 31 - Toulouse (France)

    1996-05-01

    A physical model is presented that aims at rationalizing the selectivity of bond breakage observed when polymethylmethacrylate is irradiated by ions in the 10-500 keV energy range. This model, previously proposed by Brandt and Ritchie, is based on electronic collective effects. The coupling between the pure plasma oscillation at omega(p) and the oscillation of free electrons at [omega(k0)(2)](1/2) makes the whole electronic population resonant at the frequency omega(rp) = (omega(p)(2) + [omega(k0)(2)])(1/2). By computing the valence-band density of states, we calculate [omega(k0)(2)] and then deduce the theoretical value of omega(rp). On the other hand, we provide an experimental measurement of omega(rp) and study its dependence on ion fluence by electron-energy-loss spectroscopy. The validity of the model of Brandt and Ritchie is then discussed in the light of both theoretical and experimental data. (author).

  20. Dimerization of emission centers in Eu-doped GaN red light-emitting diode: cooperative charge capturing using valence states coupling

    Science.gov (United States)

    Ishii, Masashi; Koizumi, Atsushi; Fujiwara, Yasufumi

    2017-01-01

    Despite the recent progress in red light-emitting diodes (LED) made of gallium nitride doped with europium (GaN:Eu) having sharp emission lines due to the 5D0  →  7F2 transition of Eu3+, unexpected subsidiary Eu emission centers radiate several satellite lines. We investigated these subsidiary emission centers by analyzing the harmonic contents through electronic means, and observed the originally forbidden even harmonics in a specific frequency region of 23-45 MHz. The even-harmonic generation was formulized with a binary response caused by the electronic coupling of emission centers in valence states, i.e. dimerization. The coupling was consistent with the results of the optical analyses of former studies. The binary response was experimentally quantified by using a parameter such as the phase difference between the responses of coupled centers, and a significant phase difference of 63° was observed at 36 MHz. The injection charges were cooperatively captured by the coupled emission centers and were branched into the constituent centers for recombination, resulting in undesired satellite emission lines.

  1. The Copper Valence State and the Structure of Li, Ce, Eu, V-Doped Y-Ba-Cu-O System

    Science.gov (United States)

    Zhang, J. B.; Qu, L. F.; Hou, K. Y.; Yang, D. L.; Chen, D. J.; Li, X. D.; Zhu, D. B.

    High-Tc superconductors with nominal composition of YBa2Cu3Oy and Y1-xLxBa2Cu3Oy (L=Li, Ce, Eu, V) were synthesis by the solid state reaction of appropriate amount of Y2O3, BaO or BaCO3, Cu2O, CuO, and LOx. The Cu3+/Cu2+ ratio was determined by Iodometric titration and oxygen content in the oxides calculated from the ratio. The crystal structure was determined by electron and powder X-ray diffraction analysis. It shows that that ratio of Cu3+/Cu2+ and the crystal structure could be changed as dopping appropriate amount of metal in the Y-Ba-Cu-O system.

  2. Ground State Correlations and the Multiconfiguration Mixing Method

    CERN Document Server

    Pillet, N; Van Giai, N; Berger, J F; Giai, Nguyen Van

    2004-01-01

    We study the convergence properties of a truncation scheme in describing the ground state properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.

  3. Wave Period Distributions in Non-Gaussian Mixed Sea States

    Institute of Scientific and Technical Information of China (English)

    王迎光

    2013-01-01

    The wave period probability densities in non-Gaussian mixed sea states are calculated by utilizing a transformed Gaussian process method. The transformation relating the non-Gaussian process and the original Gaussian process is obtained based on the equivalence of the level up-crossing rates of the two processes. A saddle point approximation procedure is applied for calculating the level up-crossing rates in this study. The accuracy and efficiency of the transformed Gaussian process method are validated by comparing the results predicted by using the method with those predicted by the Monte Carlo simulation method.

  4. Electrochemical synthesis and structural characterization of a novel mixed-valence copper(I)-copper(II) complex: {[bis(ethylenediamine)copper(II)] bis[diiodocuprate(I)]}.

    Science.gov (United States)

    Fotouhi, Lida; Dehghanpour, Saeed; Heravi, Majid M; Ardakani, Mahboobeh Dashti

    2007-07-12

    A novel, mixed-valent copper(I)-copper(II) complex, {[bis(ethylene-diamine)copper(II)] bis[diiodocuprate(I)]} (1), has been prepared by electrochemical dissolution of a sacrificial copper anode in a solution of ethylenediamine (en), I2 and tetraethylammoniumperchlorate (TEAP) as supporting electrolyte in acetonitrile (AcN)and characterized by single-crystal X-ray structure determination. The crystal structure of the complex 1 shows that it consists of a CuI2 polymer formed from I- ligands bridging Cu(I) ions, with a nearly square planar geometry of bivalent Cu(II) atoms chelated by two ethylenediamine ligands. The results also show that direct electrosynthesis of the complex had high current efficiency, purity and electrolysis yield.

  5. Electrochemical Synthesis and Structural Characterization of a Novel Mixed-valence Copper (I-copper (II Complex: {[Bis(ethylenediamine Copper (II] Bis[diiodocuprate (I]}

    Directory of Open Access Journals (Sweden)

    Mahboobeh Dashti Ardakani

    2007-07-01

    Full Text Available A novel, mixed-valent copper(I-copper(II complex, {[bis(ethylene-diaminecopper(II] bis[diiodocuprate(I]} (1, has been prepared by electrochemicaldissolution of a sacrificial copper anode in a solution of ethylenediamine (en, I2 andtetraethylammoniumperchlorate (TEAP as supporting electrolyte in acetonitrile (AcNand characterized by single-crystal X-ray structure determination. The crystal structure ofthe complex 1 shows that it consists of a CuI2 polymer formed from I- ligands bridgingCu(I ions, with a nearly square planar geometry of bivalente Cu(II atoms chelated by twoethylenediamine ligands. The results also show that direct electrosynthesis of the complexhad high current efficiency, purity and electrolysis yield.

  6. Maximally entangled mixed states for qubit-qutrit systems

    Science.gov (United States)

    Mendonça, Paulo E. M. F.; Marchiolli, Marcelo A.; Hedemann, Samuel R.

    2017-02-01

    We consider the problems of maximizing the entanglement negativity of X-form qubit-qutrit density matrices with (i) a fixed spectrum and (ii) a fixed purity. In the first case, the problem is solved in full generality whereas, in the latter, partial solutions are obtained by imposing extra spectral constraints such as rank deficiency and degeneracy, which enable a semidefinite programming treatment for the optimization problem at hand. Despite the technically motivated assumptions, we provide strong numerical evidence that threefold degenerate X states of purity P reach the highest entanglement negativity accessible to arbitrary qubit-qutrit density matrices of the same purity, hence characterizing a sparse family of likely qubit-qutrit maximally entangled mixed states.

  7. Valency and molecular structure

    CERN Document Server

    Cartmell, E

    1977-01-01

    Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

  8. Chemical composition and mixing-state of ice residuals sampled within mixed phase clouds

    Directory of Open Access Journals (Sweden)

    M. Ebert

    2011-03-01

    Full Text Available During an intensive campaign at the high alpine research station Jungfraujoch, Switzerland, in February/March 2006 ice particle residuals within mixed-phase clouds were sampled using the Ice-counterflow virtual impactor (Ice-CVI. Size, morphology, chemical composition, mineralogy and mixing state of the ice residual and the interstitial (i.e., non-activated aerosol particles were analyzed by scanning and transmission electron microscopy. Ice nuclei (IN were identified from the significant enrichment of particle groups in the ice residual (IR samples relative to the interstitial aerosol. In terms of number lead-bearing particles are enriched by a factor of approximately 25, complex internal mixtures with silicates or metal oxides as major components by a factor of 11, and mixtures of secondary aerosol and carbonaceous material (C-O-S particles by a factor of 2. Other particle groups (sulfates, sea salt, Ca-rich particles, external silicates observed in the ice-residual samples cannot be assigned unambiguously as IN. Between 9 and 24% of all IR are Pb-bearing particles. Pb was found as major component in around 10% of these particles (PbO, PbCl2. In the other particles, Pb was found as some 100 nm sized agglomerates consisting of 3–8 nm sized primary particles (PbS, elemental Pb. C-O-S particles are present in the IR at an abundance of 17–27%. The soot component within these particles is strongly aged. Complex internal mixtures occur in the IR at an abundance of 9–15%. Most IN identified at the Jungfraujoch station are internal mixtures containing anthropogenic components (either as main or minor constituent, and it is concluded that admixture of the anthropogenic component is responsible for the increased IN efficiency within mixed phase clouds. The mixing state appears to be a key parameter for the ice nucleation behaviour that cannot be predicted from the sole knowledge of the main component of an individual particle.

  9. Novel Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine): Synthesis, crystal structure and magnetic properties

    Science.gov (United States)

    Smolko, Lukáš; Černák, Juraj; Kuchár, Juraj; Miklovič, Jozef; Boča, Roman

    2016-09-01

    Green crystals of Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine) were isolated from the aqueous system CoBr2 - bapen - HBr, crystallographically studied and characterized by elemental analysis and IR spectroscopy. Its ionic crystal structure is built up of [Co(bapen)Br2]+ cations and [CoBr4]2- anions. The Co(III) central atoms within the complex cations are hexacoordinated (donor set trans-N4Br2) with bromido ligands placed in the axial positions. The Co(II) atoms exhibit distorted tetrahedral coordination. Beside ionic forces weak Nsbnd H⋯Br intermolecular hydrogen bonding interactions contribute to the stability of the structure. Temperature variable magnetic measurements confirm the S = 3/2 behavior with the zero-field splitting of an intermediate strength: D/hc = 8.7 cm-1.

  10. Mixed configuration ground state in iron(II) phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel

    2015-06-23

    We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.

  11. Black carbon concentrations and mixing state in the Finnish Arctic

    Science.gov (United States)

    Raatikainen, T.; Brus, D.; Hyvärinen, A.-P.; Svensson, J.; Asmi, E.; Lihavainen, H.

    2015-09-01

    Atmospheric aerosol composition was measured using a Single Particle Soot Photometer (SP2) in the Finnish Arctic during winter 2011-2012. The Sammaltunturi measurement site at the Pallas GAW (Global Atmosphere Watch) station receives air masses from different source regions including the Arctic Ocean and continental Europe. The SP2 provides detailed information about mass distributions and mixing state of refractory black carbon (rBC). The measurements showed widely varying rBC mass concentrations (0-120 ng m-3), which were related to varying contributions of different source regions and aerosol removal processes. The rBC mass was log-normally distributed showing a relatively constant rBC core mass mean diameter with an average of 194 nm (75-655 nm sizing range). On average, the number fraction of particles containing rBC was 0.24 (integrated over 350-450 nm particle diameter range) and the average particle diameter to rBC core volume equivalent diameter ratio was 2.0 (averaged over particles with 150-200 nm rBC core volume equivalent diameters). These average numbers mean that the observed rBC core mass mean diameter is similar to those of aged particles, but the observed particles seem to have unusually high particle to rBC core diameter ratios. Comparison of the measured rBC mass concentration with that of the optically detected equivalent black carbon (eBC) using an Aethalometer and a MAAP showed that eBC was larger by a factor of five. The difference could not be fully explained without assuming that only a part of the optically detected light absorbing material is refractory and absorbs light at the wavelength used by the SP2. Finally, climate implications of five different black carbon mixing state representations were compared using the Mie approximation and simple direct radiative forcing efficiency calculations. These calculations showed that the observed mixing state means significantly lower warming effect or even a net cooling effect when compared with

  12. Observing quantum chaos with noisy measurements and highly mixed states

    Science.gov (United States)

    Ralph, Jason F.; Jacobs, Kurt; Everitt, Mark J.

    2017-01-01

    A fundamental requirement for the emergence of classical behavior from an underlying quantum description is that certain observed quantum systems make a transition to chaotic dynamics as their action is increased relative to ℏ . While experiments have demonstrated some aspects of this transition, the emergence of quantum trajectories with a positive Lyapunov exponent has never been observed directly. Here, we remove a major obstacle to achieving this goal by showing that, for the Duffing oscillator, the transition to a positive Lyapunov exponent can be resolved clearly from observed trajectories even with measurement efficiencies as low as 20%. We also find that the positive Lyapunov exponent is robust to highly mixed, low-purity states and to variations in the parameters of the system.

  13. Atoms in Valence Bond. Method, implementation and application

    NARCIS (Netherlands)

    Zielinski, M.L.

    2012-01-01

    The Atoms in Valence Bond (AiVB) approach is presented. The main goal was to develop a new and innovative approach, within the existing Valence Bond framework, to build and analyze the molecular VB wave function in terms of atoms and their atomic states, in a very user-friendly environment. The nece

  14. Effect of aggregation, morphology and mixing state on optical properties of bare and internally mixed Black Carbon particles

    Science.gov (United States)

    Scarnato, Barbara; China, Swarup; Mazzoleni, Claudio

    2014-05-01

    Black carbon (BC) is a small, dark particle that warms Earth's climate. BC is a distinct type of carbonaceous aerosol particle, product of combustion of fossil and biomass fuels. Upon emission into the atmosphere, BC internally mixes with other aerosol compounds. According to recent studies, internal mixing of BC with other aerosol materials in the atmosphere alters its aggregate shape, absorption of solar radiation, and radiative forcing. These mixing state effects are not yet fully understood. Laboratory and field studies have identified a strong variability in the observed absorption efficiencies of internally mixed BC. Additionally, there is a discrepancy between modeled and measured values using traditional modeling approaches. This talk will investigate the central role of parameterization of light interaction by BC particles in the assessment of its radiative forcing and present a sensitivity study of the effect of aggregation, morphology and mixing state on optical properties of bare and internally mixed BC with mineral dust, ammonium sulfate, sodium chloride and others. Optical properties of the different mixtures, sampled both in field campaigns and laboratory environment, are computed using Discrete Dipole Approximation model in accordance with BC aggregation, morphology and mixing observed at microscopes. The results of this work are relevant for several applications in atmospheric science, including but not limited to radiative transfer calculations, regional and global climate modeling and, the interpretation of remote sensing measurements.

  15. Micro-Valences: Affective valence in neutral everyday objects

    Directory of Open Access Journals (Sweden)

    Sophie eLebrecht

    2012-04-01

    Full Text Available Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses. Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the majority of objects carry some affective valence (micro-valences and, thus, nominally neutral objects are not really neutral. Functionally, the perception of valence in everyday objects facilitates perceptually-driven choice behavior, decision-making, and affective responses.

  16. Student ability to distinguish between superposition states and mixed states in quantum mechanics

    Science.gov (United States)

    Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.

    2015-12-01

    Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the experimental implications of a superposition state. In particular, they fail to recognize how a superposition state and a mixed state (sometimes called a "lack of knowledge" state) can produce different experimental results. We present data that suggest that superposition in quantum mechanics is a difficult concept for students enrolled in sophomore-, junior-, and graduate-level quantum mechanics courses. We illustrate how an interactive lecture tutorial can improve student understanding of quantum mechanical superposition. A longitudinal study suggests that the impact persists after an additional quarter of quantum mechanics instruction that does not specifically address these ideas.

  17. Characterization of Black Carbon Mixing State Field Campaign Report

    Energy Technology Data Exchange (ETDEWEB)

    Sedlacek, A. [Brookhaven National Lab. (BNL), Upton, NY (United States); Davidovits, P. [Boston College, Chestnut Hill, MA (United States); Lewis, E. R. [Brookhaven National Lab. (BNL), Upton, NY (United States); Onasch, T. B. [Aerodyne Research, Billerica, MA (United States)

    2016-04-01

    Interpreting the temporal relationship between the scattering and incandescence signals recorded by the Single Particle Soot Photometer (SP2), Sedlacek et al. (2012) reported that 60% of the refractory black carbon containing particles in a plume containing biomass burning tracers exhibited non-core-shell structure. Because the relationship between the rBC (refractory black carbon) incandescence and the scattering signals had not been reported in the peer-reviewed literature, and to further evaluate the initial interpretation by Sedlacek et al., a series of experiments was undertaken to investigate black carbon-containing particles of known morphology using Regal black (RB), a proxy for collapsed soot, as the light-absorbing substance to characterize this signal relationship. Particles were formed by coagulation of RB with either a solid substance (sodium chloride or ammonium sulfate) or a liquid substance (dioctyl sebacate), and by condensation with dioctyl sebacate, the latter experiment forming particles in a core-shell configuration. Each particle type experienced fragmentation (observed as negative lagtimes), and each yielded similar lagtime responses in some instances, confounding attempts to differentiate particle morphology using current SP2 lagtime analysis. SP2 operating conditions, specifically laser power and sample flow rate, which in turn affect the particle heating and dissipation rates, play an important role in the behavior of particles in the SP2, including probability of fragmentation. This behavior also depended on the morphology of the particles and on the thermochemical properties of the non-RB substance. Although these influences cannot currently be unambiguously separated, the SP2 analysis may still provide useful information on particle mixing states and black carbon particle sources. This work was communicated in a 2015 publication (Sedlacek et al. 2015)

  18. 5th International Conference on Valence Fluctuations

    CERN Document Server

    Malik, S

    1987-01-01

    During the Koln meeting (August 28-31, 1984), Irdia was chosen as the venue for the next International Conference on Valence Fluctuations. lhis was in recognition ard appreciation of the work done, both experimental ard theoretical, by the Irdian scientists in this area during the last decade. We decided to hold this Conference in the month of January, 1987 at Bangalore. lhe subject of Valence Fluctuations has kept itself alive ard active as it has provided many shocks ard suprises particularly among the Ce- ard U-based intermetallies. lhe richness of many interesting physical phenomena occurring in mixed valent materials, the flexibility of modifying their physical properties (by alloying, for example) ard the possibility of synthesizing a wide variety of new such materials seem to be the key factors in this regard. Barely six months before this Conference, an International Conference on Anomalous Rare Earths and Actinides (ICAREA) had been held at Grenoble (July, 1986) which also focussed on mixed valence a...

  19. Eu valence and Fermi-surface development in EuX{sub 2}Si{sub 2} (X = Co, Rh, Ir) systems

    Energy Technology Data Exchange (ETDEWEB)

    Goetze, K. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf (Germany); TU Dresden, Institut fuer Festkoerperphysik (Germany); Seiro, S.; Geibel, C.; Rosner, H.; Petzold, V. [MPI for Chemical Physics of Solids (Germany); Polyakov, A.; Wosnitza, J. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf (Germany); Sheikin, I. [LNCMI-Grenoble (France); Suslov, A. [National High Magnetic Field Laboratory, Tallahassee (United States)

    2013-07-01

    The valence-fluctuating Eu systems EuX{sub 2}Si{sub 2}, with X being the transition metal Co, Ir, or Rh, show different types of ground states, strongly depending on X. The instability of the Eu 4f shell underlies this phenomenon and leads among other effects to different valence states ranging from Eu{sup 2+} over mixed valence and intermediate valence behavior to Eu{sup 3+}. Investigations on the structure and the magnetic behavior of EuCo{sub 2}Si{sub 2}, EuIr{sub 2}Si{sub 2}, and EuRh{sub 2}Si{sub 2} have revealed their Eu valence. Further experiments on specific heat and resistivity gave insights to magnetic ordering, electronic correlations, and possible valence fluctuations. We report about a systematic de Haas-van Alphen study on the Fermi-surface development of the EuX{sub 2}Si{sub 2} compounds in magnetic fields up to 35 T. High-quality single crystals were available for the first time. We focus on the Fermi-surface topology obtained by angle dependent measurements and discuss a comparison to band-structure calculations.

  20. Dithiolate complexes of manganese and rhenium: X-ray structure and properties of an unusual mixed valence cluster Mn3(CO)6(mu-eta2-SCH2CH2CH2S)3.

    Science.gov (United States)

    Begum, Noorjahan; Hyder, Md Iqbal; Kabir, Shariff E; Hossain, G M Golzar; Nordlander, Ebbe; Rokhsana, Dalia; Rosenberg, Edward

    2005-12-26

    Treatment of Mn(2)(CO)(10) with 3,4-toluenedithiol and 1,2-ethanedithiol in the presence of Me(3)NO.2H(2)O in CH(2)Cl(2) at room temperature afforded the dinuclear complexes Mn(2)(CO)(6)(mu-eta(4)-SC(6)H(3)(CH(3))S-SC(6)H(3)(CH(3))S) (1), and Mn(2)(CO)(6)(mu-eta(4)-SCH(2)CH(2)S-SCH(2)CH(2)S) (2), respectively. Similar reactions of Re(2)(CO)(10) with 3,4-toluenedithiol, 1,2-benzenedithiol, and 1,2-ethanedithiol yielded the dirhenium complexes Re(2)(CO)(6)(mu-eta(4)-SC(6)H(3)(CH(3))S-SC(6)H(3)(CH(3))S) (3), Re(2)(CO)(6)(mu-eta(4)-SC(6)H(4)S-SC(6)H(4)S) (4), and Re(2)(CO)(6)(SCH(2)CH(2)S-SCH(2)CH(2)S) (5), respectively. In contrast, treatment of Mn(2)(CO)(10) with 1,3-propanedithiol afforded the trimanganese compound Mn(3)(CO)(6)(mu-eta(2)-SCH(2)CH(2)CH(2)S)(3) (6), whereas Re(2)(CO)(10) gave only intractable materials. The molecular structures of 1, 3, and 6 have been determined by single-crystal X-ray diffraction studies. The dimanganese and dirhenium carbonyl compounds 1-5contain a binucleating disulfide ligand, formed by interligand disulfide bond formation between two dithiolate ligands identical in structure to that of the previously reported dimanganese complex Mn(2)(CO)(6)(mu-eta(4)-SC(6)H(4)S-SC(6)H(4)S). Complex 6, on the other hand, forms a unique example of a mixed-valence trimangenese carbonyl compound containing three bridging 1,3-propanedithiolate ligands. The solution properties of 6 have been investigated by UV-vis and EPR spectroscopies as well as electrochemical techniques.

  1. Scheme for purifying a general mixed entangled state and its linear optical implementation

    Institute of Scientific and Technical Information of China (English)

    董冬; 张延磊; 邹长铃; 邹旭波; 郭光灿

    2015-01-01

    We propose a scheme for purification of a general mixed entangled state. In this scheme, we start from a large number of general mixed entangled states and end up, after local operation and classical communication, with a smaller number of Bell diagonal states with higher entanglement. In particular, the scheme can purify one maximally entangled state from two entangled pairs prepared in a class of mixed entangled state. Furthermore we propose a linear optical implementation of the present scheme with polarization beam splitters and photon detectors.

  2. Generalized Virial Theorem for Mixed State When Hamiltonians Include Coordinate-Momentum Couplings

    Institute of Scientific and Technical Information of China (English)

    YUAN Hao; WANG Min; HE Qin; HU Xiao-Yuan; HOU Kui; HAN Lian-Fang; SHI Shou-Hua

    2008-01-01

    The generalized Virial theorem for mixed state, derived from the generalized Hellmann-Feynman theorem, only applies to Hamiltonians in which potential of coordinates is separate from momentum energy term. In this paper we discuss Virial theorem for mixed state for some Hamiltonians with coordinate-momentum couplings in order to know their contributions to internal energy.

  3. Entanglement capacity of two-qubit unitary operator for rank two mixed states

    Institute of Scientific and Technical Information of China (English)

    DI; YaoMin

    2007-01-01

    The entanglement capacity of two-qubit unitary operator acting on rank two mixed states in concurrence is discussed. The condition of perfect entangler is the same as that acting on pure states and the entanglement capacity is the mixing parameter v1. For non-perfect entangler, the upper and lower bound of the entanglement capacity are given.……

  4. Entanglement capacity of two-qubit unitary operator for rank two mixed states

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ The entanglement capacity of two-qubit unitary operator acting on rank two mixed states in concurrence is discussed. The condition of perfect entangler is the same as that acting on pure states and the entanglement capacity is the mixing parameter v1. For non-perfect entangler, the upper and lower bound of the entanglement capacity are given.

  5. Purification and correlated measurements of bipartite mixed states

    CERN Document Server

    Bouda, J; Bouda, Jan; Buzek, Vladimir

    2001-01-01

    We prove that all purifications of a non-factorable state (i.e., the state which cannot be expressed in a form $\\rho_{AB}=\\rho_A\\otimes\\rho_B$) are entangled. We also show that for any bipartite state there exists a pair of measurements which are correlated on this state if and only if the state is non-factorable.

  6. Quantifying entanglement properties of qudit mixed states with incomplete permutation symmetry

    Science.gov (United States)

    Barasiński, Artur; Nowotarski, Mateusz

    2017-04-01

    The characterization of entanglement properties in mixed states is important from both a theoretical and a practical point of view. While the estimation of entanglement of bipartite pure states is well established, for mixed states it is a considerably much harder task. The key elements of the mixed-state entanglement theory are given by the exact solutions which sometimes are possible for special states of high symmetry problems. In this paper, we present the exact investigation on the entanglement properties for a five-parameter family of highly symmetric two-qudit mixed states with equal but arbitrary finite local Hilbert space dimension. We achieve this by extensive analysis of various conditions of separability and the entanglement classification with respect to stochastic local operations and classical communication. Furthermore, our results can be used for an arbitrary state by proper application of the proposed twirling operator.

  7. Mixed states in bipolar disorder - changes in DSM-5 and current treatment recommendations.

    Science.gov (United States)

    Betzler, Felix; Stöver, Laura Apollonia; Sterzer, Philipp; Köhler, Stephan

    2017-11-01

    Mixed states in affective disorders represent a particular challenge in clinical routine, characterized by a complicated course of treatment and a worse treatment response. Clinical features of mixed states and the Diagnostic and Statistical Manual of Mental Disorders (DSM-5) criteria are presented and critical discussed. We then performed a systematic review using the terms 'bipolar', 'mixed' and 'randomized' to evaluate current treatment options. For pharmacological treatment of mixed states in total, there is still insufficient data from RCTs. However, there is some evidence for efficacy in mixed states from RCTs for atypical antipsychotics, especially olanzapine, aripiprazole and asenapine as well as mood stabilizers as valproate and carbamazepine. Mixed states are of a high clinical relevance and the DSM-5 criteria substantially reduced the diagnostic threshold. Besides advantages of a better characterization of patients with former DSM-IV-defined mixed episodes, disadvantages arise for example differential diagnoses with a substantial overlap in symptoms such as borderline personality disorders. Atypical antipsychotics, valproate and carbamazepine demonstrated efficacy in a limited sample of RCTs. The number of RCTs in the treatment of mixed states is highly limited. Furthermore, nearly all studies were funded by pharmaceutical companies which may lead to an underestimation of classical mood stabilizers such as lithium.

  8. Chemical imaging of ambient aerosol particles: Observational constraints on mixing state parameterization

    Science.gov (United States)

    O'Brien, Rachel E.; Wang, Bingbing; Laskin, Alexander; Riemer, Nicole; West, Matthew; Zhang, Qi; Sun, Yele; Yu, Xiao-Ying; Alpert, Peter; Knopf, Daniel A.; Gilles, Mary K.; Moffet, Ryan C.

    2015-09-01

    A new parameterization for quantifying the mixing state of aerosol populations has been applied for the first time to samples of ambient particles analyzed using spectro-microscopy techniques. Scanning transmission X-ray microscopy/near edge X-ray absorption fine structure (STXM/NEXAFS) and computer-controlled scanning electron microscopy/energy dispersive X-ray spectroscopy (CCSEM/EDX) were used to probe the composition of the organic and inorganic fraction of individual particles collected on 27 and 28 June during the 2010 Carbonaceous Aerosols and Radiative Effects study in the Central Valley, California. The first field site, T0, was located in downtown Sacramento, while T1 was located near the Sierra Nevada Mountains. Mass estimates of the aerosol particle components were used to calculate mixing state metrics, such as the particle-specific diversity, bulk population diversity, and mixing state index, for each sample. The STXM data showed evidence of changes in the mixing state associated with a buildup of organic matter confirmed by collocated measurements, and the largest impact on the mixing state was due to an increase in soot dominant particles during this buildup. The mixing state from STXM was similar between T0 and T1, indicating that the increased organic fraction at T1 had a small effect on the mixing state of the population. The CCSEM/EDX analysis showed the presence of two types of particle populations: the first was dominated by aged sea-salt particles and had a higher mixing state index (indicating a more homogeneous population); the second was dominated by carbonaceous particles and had a lower mixing state index.

  9. Mixed-valent metals bridged by a radical ligand: fact or fiction based on structure-oxidation state correlations.

    Science.gov (United States)

    Sarkar, Biprajit; Patra, Srikanta; Fiedler, Jan; Sunoj, Raghavan B; Janardanan, Deepa; Lahiri, Goutam Kumar; Kaim, Wolfgang

    2008-03-19

    Electron-rich Ru(acac)2 (acac- = 2,4-pentanedionato) binds to the pi electron-deficient bis-chelate ligands L, L = 2,2'-azobispyridine (abpy) or azobis(5-chloropyrimidine) (abcp), with considerable transfer of negative charge. The compounds studied, (abpy)Ru(acac)2 (1), meso-(mu-abpy)[Ru(acac)2]2 (2), rac-(mu-abpy)[Ru(acac)2]2 (3), and (mu-abcp)[Ru(acac)2]2 (4), were calculated by DFT to assess the degree of this metal-to-ligand electron shift. The calculated and experimental structures of 2 and 3 both yield about 1.35 A for the length of the central N-N bond which suggests a monoanion character of the bridging ligand. The NBO analysis confirms this interpretation, and TD-DFT calculations reproduce the observed intense long-wavelength absorptions. While mononuclear 1 is calculated with a lower net ruthenium-to-abpy charge shift as illustrated by the computed 1.30 A for d(N-N), compound 4 with the stronger pi accepting abcp bridge is calculated with a slightly lengthened N-N distance relative to that of 2. The formulation of the dinuclear systems with monoanionic bridging ligands implies an obviously valence-averaged Ru(III)Ru(II) mixed-valent state for the neutral molecules. Mixed valency in conjunction with an anion radical bridging ligand had been discussed before in the discussion of MLCT excited states of symmetrically dinuclear coordination compounds. Whereas 1 still exhibits a conventional electrochemical and spectroelectrochemical behavior with metal centered oxidation and two ligand-based one-electron reduction waves, the two one-electron oxidation and two one-electron reduction processes for each of the dinuclear compounds Ru2.5(L*-)Ru2.5 reveal more unusual features via EPR and UV-vis-NIR spectroelectrochemistry. In spite of intense near-infrared absorptions, the EPR results show that the first reduction leads to Ru(II)(L*-)Ru(II) species, with an increased metal contribution for system 4*-. The second reduction to Ru(II)(L2-)Ru(II) causes the

  10. Mixed

    Directory of Open Access Journals (Sweden)

    Pau Baya

    2011-05-01

    Full Text Available Remenat (Catalan (Mixed, "revoltillo" (Scrambled in Spanish, is a dish which, in Catalunya, consists of a beaten egg cooked with vegetables or other ingredients, normally prawns or asparagus. It is delicious. Scrambled refers to the action of mixing the beaten egg with other ingredients in a pan, normally using a wooden spoon Thought is frequently an amalgam of past ideas put through a spinner and rhythmically shaken around like a cocktail until a uniform and dense paste is made. This malleable product, rather like a cake mixture can be deformed pulling it out, rolling it around, adapting its shape to the commands of one’s hands or the tool which is being used on it. In the piece Mixed, the contortion of the wood seeks to reproduce the plasticity of this slow heavy movement. Each piece lays itself on the next piece consecutively like a tongue of incandescent lava slowly advancing but with unstoppable inertia.

  11. Optimal state discrimination with an error margin of pure and mixed symmetric states: irreducible qudit and reducible qubit states

    Science.gov (United States)

    Jafarizadeh, M. A.; Mahmoudi, P.; Akhgar, D.; Faizi, E.

    2017-06-01

    Minimum error discrimination (MED) and Unambiguous discrimination (UD) are two common strategies for quantum state discrimination that can be modified by imposing a finite error margin on the error probability. Error margins 0 and 1 correspond to two common strategies. In this paper, for an arbitrary error margin m, the discrimination problem of equiprobable quantum symmetric states is analytically solved for four distinct cases. A generating set of irreducible and reducible representations of a subgroup of a unitary group are considered, separately, as unitary operators that produce one set of the symmetric states. In the irreducible case, for N≥slant d mixed and pure qudit states, one critical m which divides the parameter space into two domains is obtained. The number of critical values m in the reducible case is two, for both N mixed and pure qubit states. The reason for this difference between numbers of critical values m is explained. The optimal set of measurements and corresponding maximum success probability in fully analytical form are determined for all values of the error margin. The relationship between the amount of error that is imposed on error probability and geometrical situation of states with changes in rank of element corresponding to inconclusive result is determined. The behaviors of elements of measurement are explained geometrically in order to decrease the error probability in each domain. Furthermore, the problem of the discrimination with error margin among elements of two different sets of symmetric quantum states is studied. The number of critical values m is equivalent to one set in both reducible and irreducible cases. In addition, optimal measurements in each domain are obtained.

  12. Model Analysis of Influences of Aerosol Mixing State upon Its Optical Properties in East Asia

    Institute of Scientific and Technical Information of China (English)

    HAN Xiao; ZHANG Meigen; ZHU Lingyun; XU Liren

    2013-01-01

    The air quality model system RAMS (Regional Atmospheric Modeling System)-CMAQ (Models-3 Community Multi-scale Air Quality) coupled with an aerosol optical/radiative module was applied to investigate the impact of different aerosol mixing states (i.e.,externally mixed,half externally and half internally mixed,and internally mixed) on radiative forcing in East Asia.The simulation results show that the aerosol optical depth (AOD) generally increased when the aerosol mixing state changed from externally mixed to internally mixed,while the single scattering albedo (SSA) decreased.Therefore,the scattering and absorption properties of aerosols can be significantly affected by the change of aerosol mixing states.Comparison of simulated and observed SSAs at five AERONET (Aerosol Robotic Network) sites suggests that SSA could be better estimated by considering aerosol particles to be internally mixed.Model analysis indicates that the impact of aerosol mixing state upon aerosol direct radiative forcing (DRF) is complex.Generally,the cooling effect of aerosols over East Asia are enhanced in the northern part of East Asia (Northern China,Korean peninsula,and the surrounding area of Japan) and are reduced in the southern part of East Asia (Sichuan Basin and Southeast China) by internal mixing process,and the variation range can reach ±5 W m-2.The analysis shows that the internal mixing between inorganic salt and dust is likely the main reason that the cooling effect strengthens.Conversely,the internal mixture of anthropogenic aerosols,including sulfate,nitrate,ammonium,black carbon,and organic carbon,could obviously weaken the cooling effect.

  13. Mixed-state form factors of U(1) twist fields in the Dirac theory

    Science.gov (United States)

    Chen, Yixiong

    2016-08-01

    Using the ‘Liouville space’ (the space of operators) of the massive Dirac theory, we define mixed-state form factors of U(1) twist fields. We consider mixed states with density matrices diagonal in the asymptotic particle basis. This includes the thermal Gibbs state as well as all generalized Gibbs ensembles of the Dirac theory. When the mixed state is specialized to a thermal Gibbs state, using a Riemann-Hilbert problem and low-temperature expansion, we obtain finite-temperature form factors of U(1) twist fields. We then propose the expression for form factors of U(1) twist fields in general diagonal mixed states. We verify that these form factors satisfy a system of nonlinear functional differential equations, which is derived from the trace definition of mixed-state form factors. At last, under weak analytic conditions on the eigenvalues of the density matrix, we write down the large distance form factor expansions of two-point correlation functions of these twist fields. Using the relation between the Dirac and Ising models, this provides the large-distance expansion of the Rényi entropy (for integer Rényi parameter) in the Ising model in diagonal mixed states.

  14. N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

    Science.gov (United States)

    Guo, Sheng; Watson, Mark A; Hu, Weifeng; Sun, Qiming; Chan, Garnet Kin-Lic

    2016-04-12

    The strongly contracted variant of second-order N-electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to address static correlation in large active spaces. We present a combination of the DMRG and strongly contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high-order reduced-density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of a trimer model of poly(p-phenylenevinylene) (PPV(n = 3)).

  15. Mixed s-sourcery: Building many-body states using bubbles of Nothing

    CERN Document Server

    Swingle, Brian

    2016-01-01

    In arXiv:1407.8203, we introduced the idea of s-sourcery, a general formalism for building many-body quantum ground states using renormalization-group-inspired quantum circuits. Here we define a generalized notion of s-sourcery that applies to mixed states, and study its properties and applicability. We prove a number of theorems establishing the prevalence of mixed s-source fixed points. For our examples we focus on thermal states of local Hamiltonians. Thermal double states (also called thermofield double states) and the machinery of approximate conditional independence are used heavily in the constructions.

  16. Temperature control in a continuously mixed bioreactor for solid-state fermentation

    NARCIS (Netherlands)

    Nagel, F.J.J.I.; Tramper, J.; Bakker, M.S.N.; Rinzema, A.

    2001-01-01

    A continuously mixed, aseptic paddle mixer was used successfully for solid-state fermentation (SSF) with Aspergillus oryzae on whole wheat kernels. Continuous mixing improved temperature control and prevented inhomogeneities in the bed. Respiration rates found in this system were comparable to those

  17. Control aspects of quantum computing using pure and mixed states.

    Science.gov (United States)

    Schulte-Herbrüggen, Thomas; Marx, Raimund; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Khaneja, Navin; Glaser, Steffen J

    2012-10-13

    Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantum computational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems.

  18. Separability of Pure and Mixed States of the Quantum Network of Four Nodes

    Institute of Scientific and Technical Information of China (English)

    QIANShang-Wu; GUZhi-Yu

    2003-01-01

    This article discusses the separability of the pure and mixed states of the quantum network of four nodes by means of the criterion of entanglement in terms of the covariance correlation tensor in quantum network theory.

  19. Separability of Pure and Mixed States of the Quantum Network of Four Nodes

    Institute of Scientific and Technical Information of China (English)

    QIAN Shang-Wu; GU Zhi-Yu

    2003-01-01

    This article discusses the separability of the pure and mixed states of the quantum network of four nodesby means of the criterion of entanglement in terms of the covariance correlation tensor in quantum network theory.

  20. Nonlocality without inequalities for two-qubit mixed states based on Cabello's nonlocality [rapid communication

    Science.gov (United States)

    Liang, Lin-mei; Li, Cheng-zu

    2005-02-01

    This Letter presents nonlocality without inequalities for two-qubit mixed states. This Letter was mainly sparked by Cabello's work [Phys. Rev. A 65 (2003) 032108] and is an extension of our recent work [Phys. Lett. A 318 (2003) 300].

  1. Separability of Mixed States of the Quantum Network of Three Nodes

    Institute of Scientific and Technical Information of China (English)

    GU Zhi-Yu; QIAN Shang-Wu

    2003-01-01

    This article discusses the complete separability and partial separability of the mixed states of quantumnetwork of three nodes by means of the criterion of entanglement in terms of the covariance correlation tensor in quantumnetwork theory.

  2. Simultaneous occurrence of three different valence tautomers in meso-vinylruthenium-modified zinc porphyrin radical cations.

    Science.gov (United States)

    Chen, Jing; Wuttke, Evelyn; Polit, Walther; Exner, Thomas; Winter, Rainer F

    2013-03-01

    The mixed-valent radical cation of a styrylruthenium-modified meso-tetraarylzinc porphyrin forms a mixture of three different valence tautomers (VTs) in CH2Cl2 or 1,2-C2H4Cl2 solutions. One of these VTs has the charge and spin delocalized over the porphyrin and the styrylruthenium moieties, while the other two display charge and spin localization on just one of the different redox sites. The relative amounts of the three different VTs were determined by EPR and IR spectroscopies at variable temperatures, while delocalization in the ground state was confirmed by DFT calculations.

  3. Mixed valency of Cu, electron-mass enhancement, and three-dimensional arrangement of magnetic sites in the organic conductors (R1,R2-N,N'-dicyanoquinonediimine)2Cu (where R1,R2=CH3,CH3O,Cl,Br)

    Science.gov (United States)

    Kobayashi, H.; Miyamoto, A.; Kato, R.; Sakai, F.; Kobayashi, A.; Yamakita, Y.; Furukawa, Y.; Tasumi, M.; Watanabe, T.

    1993-02-01

    The unique molecular conductors with pπ-d mixing band structures (R1,R2-N,N'-dicyanoquinonediimine)2Cu [(R1,R2-DCNQI)2Cu] (R1,R2=CH3,CH3O,Cl,Br) were examined. General features of the phase diagram of the DCNQI-Cu system were depicted. A region that is related to the existence of anomalously heavy-metal electrons has been found. The T2 dependence of the low-temperature resistivity of the alloyed system (DMe1-xMeBrx-DCNQI)2Cu (where Me=CH3) suggests a large enhancement of the electron mass at the critical situation where the system begins to exhibit a characteristic metal instability. The mixed valency of Cu (Cu+1.3) in (DMe-DCNQI)2Cu was confirmed by ir experiments performed on neutral DMe-DCNQI crystals and (DMe-DCNQI)2M (M=Li, Ba, Cu). The same conclusion was also derived from a low-temperature x-ray-diffraction experiment. The gradual temperature dependences of the ir absorption intensities of totally symmetric modes of (DBr-DCNQI)2Cu observed below the metal-insulator transition temperature (TMI) are in contrast with the discontinuous resistivity and susceptibility changes at TMI. This may be attributable to the existence of two driving forces characterizing the M-I transition. One is the sharp charge ordering in Cu sites and the other is the continuous development of charge-density waves on DCNQI stacks. The arrangement of Cu2+ and Cu+ below TMI was determined by an x-ray crystal-structure analysis of the threefold insulating phase of (MeBr-DCNQI)2Cu at 110 K. The nearest-neighbor Cu2+ ions interact with each other via two DCNQI molecules. A plausible spin structure of the antiferromagnetic ground state was proposed. According to this spin-structure model, the magnetic moments of Cu2+ along the crystallographic c axis will be arranged ferromagnetically.

  4. Mixed-Effects State Space Models for Analysis of Longitudinal Dynamic Systems

    OpenAIRE

    Liu, Dacheng; Lu, Tao; Niu, Xu-Feng; Wu, Hulin

    2010-01-01

    The rapid development of new biotechnologies allows us to deeply understand biomedical dynamic systems in more detail and at a cellular level. Many of the subject-specific biomedical systems can be described by a set of differential or difference equations which are similar to engineering dynamic systems. In this paper, motivated by HIV dynamic studies, we propose a class of mixed-effects state space models based on the longitudinal feature of dynamic systems. State space models with mixed-ef...

  5. Chemical Imaging of Ambient Aerosol Particles: Observational Constraints on Mixing State Parameterization

    Energy Technology Data Exchange (ETDEWEB)

    O' Brien, Rachel; Wang, Bingbing; Laskin, Alexander; Riemer, Nicole; West, Matthew; Zhang, Qi; Sun, Yele; Yu, Xiao-Ying; Alpert, Peter A.; Knopf, Daniel A.; Gilles, Mary K.; Moffet, Ryan

    2015-09-28

    A new parameterization for quantifying the mixing state of aerosol populations has been applied for the first time to samples of ambient particles analyzed using spectro-microscopy techniques. Scanning transmission x-ray microscopy/near edge x-ray absorption fine structure (STXM/NEXAFS) and computer controlled scanning electron microscopy/energy dispersive x-ray spectroscopy (CCSEM/EDX) were used to probe the composition of the organic and inorganic fraction of individual particles collected on June 27th and 28th during the 2010 Carbonaceous Aerosols and Radiative Effects (CARES) study in the Central Valley, California. The first field site, T0, was located in downtown Sacramento, while T1 was located near the Sierra Nevada Mountains. Mass estimates of the aerosol particle components were used to calculate mixing state metrics, such as the particle-specific diversity, bulk population diversity, and mixing state index, for each sample. Both microscopy imaging techniques showed more changes over these two days in the mixing state at the T0 site than at the T1 site. The STXM data showed evidence of changes in the mixing state associated with a build-up of organic matter confirmed by collocated measurements and the largest impact on the mixing state was due to an increase in soot dominant particles during this build-up. The CCSEM/EDX analysis showed the presence of two types of particle populations; the first was dominated by aged sea salt particles and had a higher mixing state index (indicating a more homogeneous population), the second was dominated by carbonaceous particles and had a lower mixing state index.

  6. Mixed density wave state in quasi-2D organic conductor

    Energy Technology Data Exchange (ETDEWEB)

    Katono, K., E-mail: k_katono@eng.hokudai.ac.jp [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Ichimura, K. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Center of Education and Research for Topological Science and Technology, Hokkaido University, Sapporo 060-8628 (Japan); Kawashima, Y.; Yamaya, K. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Tanda, S. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Center of Education and Research for Topological Science and Technology, Hokkaido University, Sapporo 060-8628 (Japan)

    2012-06-01

    The density wave phase of {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} was investigated by transport properties and magnetic susceptibility. The density wave transition was observed as a broad increase at T{sub DW}=9 K by resistance measurement. Temperature dependence of the static magnetic susceptibility {chi} shows a large Curie tail below 100 K. By subtracting the Curie component, we found that the magnetic susceptibility increases like weak ferromagnetism with decreasing temperature below 7.4 K. The gradual increase of {chi} below T{sub DW} is not expected in simple CDW or SDW, where the magnetic susceptibility decreases with decreasing temperature due to the reduction of Pauli paramagnetic component. To explain the weak ferromagnetic behavior, we consider the coexistence of CDW and SDW. We propose a model of the mixed density wave, where CDW exists with antiferromagnetically coupled canting spins.

  7. Mixed density wave state in quasi-2D organic conductor

    Science.gov (United States)

    Katono, K.; Ichimura, K.; Kawashima, Y.; Yamaya, K.; Tanda, S.

    2012-06-01

    The density wave phase of α-(BEDT-TTF)2KHg(SCN)4 was investigated by transport properties and magnetic susceptibility. The density wave transition was observed as a broad increase at TDW=9 K by resistance measurement. Temperature dependence of the static magnetic susceptibility χ shows a large Curie tail below 100 K. By subtracting the Curie component, we found that the magnetic susceptibility increases like weak ferromagnetism with decreasing temperature below 7.4 K. The gradual increase of χ below TDW is not expected in simple CDW or SDW, where the magnetic susceptibility decreases with decreasing temperature due to the reduction of Pauli paramagnetic component. To explain the weak ferromagnetic behavior, we consider the coexistence of CDW and SDW. We propose a model of the mixed density wave, where CDW exists with antiferromagnetically coupled canting spins.

  8. Breit-Wigner approximation for propagators of mixed unstable states

    CERN Document Server

    Fuchs, Elina

    2016-01-01

    For systems of unstable particles that mix with each other, an approximation of the fully momentum-dependent propagator matrix is presented in terms of a sum of simple Breit-Wigner propagators that are multiplied with finite on-shell wave function normalisation factors. The latter are evaluated at the complex poles of the propagators. The pole structure of general propagator matrices is carefully analysed, and it is demonstrated that in the proposed approximation imaginary parts arising from absorptive parts of loop integrals are properly taken into account. Applying the formalism to the neutral MSSM Higgs sector with complex parameters, very good numerical agreement is found between cross sections based on the full propagators and the corresponding cross sections based on the described approximation. The proposed approach does not only technically simplify the treatment of propagators with non-vanishing off-diagonal contributions, it is shown that it can also facilitate an improved theoretical prediction of ...

  9. Design of a Yellow-Emitting Phosphor with Enhanced Red Emission via Valence State-control for Warm White LEDs Application

    Science.gov (United States)

    Chen, Jian; Liu, Yangai; Mei, Lefu; Peng, Peng; Cheng, Qijin; Liu, Haikun

    2016-08-01

    The phosphor-converted warm W-LED have being rapidly developed due to the stringent requirements of general illumination. Here, we utilized a strategy to synergistically enhance the red region and emission intensity of novel Eu-activated yellow-emitting LaSiO2N phosphors. This was realized by predicting optimum crystal structure, and governing the concentration of doping ions as well as preparation temperature. By using these straight-forward methods, we were able to vary the valence to enhance the red region and improve the quantum efficiency of LaSiO2N phosphor. The warm W-LED lamp fabricated with this red region enhanced LaSiO2N:Eu phosphor exhibited high CRI (Ra = 86), suitable CCT (5783 K) and CIE chromaticity (0.33, 0.36), indicating this synergistically enhanced strategy could be used for design of yellow-emitting phosphor materials to obtain warm W-LEDs.

  10. Spectro-microscopy of Ambient Aerosol Particles: Observational Constraints on Mixing State Parameterization

    Science.gov (United States)

    OBrien, R. E.; Wang, B.; Laskin, A.; West, M.; Riemer, N. S.; Gilles, M. K.; Moffet, R.

    2014-12-01

    Individual aerosol particles are often mixtures of multiple components such as inorganic salts, soot or elemental carbon, and organic molecules. The amounts of the different components in each particle and the particle morphologies will impact the CCN activity and the radiative properties of the aerosol population. A recent parameterization of the mixing state developed by Nicole Riemer and Matthew West provides a clear transition between ambient measurements of aerosol components and particle mixing states employed in climate models. Single particle spectro-microscopy techniques including scanning transmission x-ray microscopy/near-edge x-ray absorption fine structure spectroscopy (STXM/NEXAFS) and computer controlled scanning electron microscopy/energy dispersive x-ray spectroscopy (CCSEM/EDX) are used to measure the composition of aerosol particles from the CARES campaign at both T0 and T1. Here, we present results from the application of the per particle composition to a parameterization of the mixing state and provide constraints on the mixing state of ambient aerosol particles. The two microscopy techniques yield complementary information on the mixing state of the aerosol populations; STXM/NEXAFS provides information on the mixing state of the organic fraction while CCSEM/EDX provides information on the inorganic fraction.

  11. The entanglement or separability of mixed quantum states as a matter of the choice of observables

    CERN Document Server

    Pozzana, Iacopo

    2012-01-01

    In quantum systems, entanglement corresponds to nonclassical correlation of nonlocal observables. Thus, entanglement (or, to the contrary, separability) of a given quantum state is not uniquely determined by properties of the state, but may depend on the choice of the factorization of the algebra of observables. In the present work, we expose and systematize some recently reported results about the possibility to represent a single quantum state as either entangled or separable. We will distinguish in particular the cases of pure and mixed states. For pure states, it has been shown that observables can always be constructed such that any state has any amount of entanglement possible. For mixed states, the situation is more complex and only partial results are known: while it is always possible to choose a factorization such that a state appears separable, a general criterion to determine whether a state can be represented as entangled is not known. These results will be illustrated by several examples, the ph...

  12. X-ray absorption and emission spectroscopy study of Mn and Co valence and spin states in TbM n1 -xC oxO3

    Science.gov (United States)

    Cuartero, V.; Lafuerza, S.; Rovezzi, M.; García, J.; Blasco, J.; Subías, G.; Jiménez, E.

    2016-10-01

    The valence and spin state evolution of Mn and Co on TbM n1 -xC oxO3 series is precisely determined by means of soft and hard x-ray absorption spectroscopy (XAS) and K β x-ray emission spectroscopy (XES). Our results show the change from M n3 + to M n4 + both high-spin (HS) together with the evolution from C o2 + HS to C o3 + low-spin (LS) with increasing x . In addition, high energy resolution XAS spectra on the K pre-edge region are interpreted in terms of the strong charge transfer and hybridization effects along the series. These results correlate well with the spin values of Mn and Co atoms obtained from the K β XES data. In this paper, we determine that Co enters into the transition metal sublattice of TbMn O3 as a divalent ion in HS state, destabilizing the Mn long-range magnetic order since very low doping compositions (x ≤0.1 ). Samples in the intermediate composition range (0.4 ≤x ≤0.6 ) adopt the crystal structure of a double perovskite with long-range ferromagnetic ordering which is due to M n4 + -O-C o2 + superexchange interactions with both cations in HS configuration. Ferromagnetism vanishes for x ≥0.7 due to the structural disorder that collapses the double perovskite structure. The spectroscopic techniques reveal the occurrence of M n4 + HS and a fluctuating valence state C o2 + HS/C o3 + LS in this composition range. Disorder and competitive interactions lead to a magnetic glassy behavior in these samples.

  13. One Way to Design a Valence-Skip Compound

    Science.gov (United States)

    Hase, I.; Yanagisawa, T.; Kawashima, K.

    2017-02-01

    Valence-skip compound is a good candidate with high T c and low anisotropy because it has a large attractive interaction at the site of valence-skip atom. However, it is not easy to synthesize such compound because of (i) the instability of the skipping valence state, (ii) the competing charge order, and (iii) that formal valence may not be true in some compounds. In the present study, we show several examples of the valence-skip compounds and discuss how we can design them by first principles calculations. Furthermore, we calculated the electronic structure of a promising candidate of valence skipping compound RbTlCl3 from first principles. We confirmed that the charge-density wave (CDW) is formed in this compound, and the Tl atoms in two crystallographic different sites take the valence Tl1+ and Tl3+. Structure optimization study reveals that this CDW is stable at the ambient pressure, while this CDW gap can be collapsed when we apply pressure with several gigapascals. In this metallic phase, we can expect a large charge fluctuation and a large electron-phonon interaction.

  14. On the volume of the set of mixed entangled states

    CERN Document Server

    Zyczkowski, K; Sanpera, A; Lewenstein, M; Zyczkowski, Karol; Horodecki, Pawel; Sanpera, Anna; Lewenstein, Maciej

    1998-01-01

    A natural measure in the space of density matrices describing N-dimensional quantum systems is proposed. We study the probability P that a quantum state chosen randomly with respect to the natural measure is not entangled (is separable). We find analytical lower and upper bounds for this quantity. Numerical calculations give P = 0.632 for N=4 and P=0.384 for N=6, and indicate that P decreases exponentially with N. Analysis of a conditional measure of separability under the condition of fixed purity shows a clear dualism between purity and separability: entanglement is typical for pure states, while separability is connected with quantum mixtures. In particular, states of sufficiently low purity are necessarily separable.

  15. Detailed Description of Mixed Symmetry States in 94Mo Using Interacting Boson Model

    Institute of Scientific and Technical Information of China (English)

    LONG GuiLu; F.H. Al-Khudair

    2002-01-01

    We have investigated the low-lying collective states and electromagnetic transitions in 94Mo within the framework of the interacting boson model. The influence of model parameters on the energy levels and electromagnetic properties has been investigated. The analysis of the obtained results and the parameter values predict that the 23+state is the lowest mixed symmetry state with pure F = Fmax - 1 in this nucleus. The calculated results predicate that the 25+ (two-Q-phonon) mixed symmetry state is closed to the J = 2+ at 2.870 MeV in the experimental data, and the 2.965 MeV state is the lowest mixed symmetry with J = 3+.

  16. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Śmiałek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Energy Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Łabuda, M.; Guthmuller, J. [Department of Theoretical Physic and Quantum Information, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Hubin-Franskin, M.-J.; Delwiche, J. [Département de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège (Belgium); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université Lille1 Sciences et Technologies, F-59655 Villeneuve d' Ascq Cedex (France); Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Hoffmann, S. V.; Jones, N. C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Building 1520, DK-8000 Aarhus C (Denmark); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  17. An update on the treatment of mixed bipolar states: what is new in 2013?

    Science.gov (United States)

    Ouanes, Sami; Chennoufi, Leila; Cheour, Majda

    2014-04-01

    Although common and severe, mixed states are rarely the subject of proper clinical trials. The aim of this paper is to systematically review data published in 2013 on the pharmacological treatment of mixed states. The Medline database was searched for 2013 publications using the following keywords: 'treatment'; 'mixed'; 'bipolar'. Medline search returned 118 results. Manual inspection of abstracts allowed selecting six papers for further review. The first meta-analysis of the efficacy of second-generation antipsychotics in mixed episodes, published in 2013, showed the efficacy of these agents. Other papers suggested that asenapine and olanzapine were efficacious for mixed episodes, with olanzapine being equally effective in patients with or without substance abuse. Aripiprazole and ziprasidone were reported to be efficacious and safe in treating manic/mixed episodes in children and adolescents. In another trial, Calcitonin was not found to be superior to placebo in treating manic/mixed episodes. Although data suggest that most agents efficacious for mania may also be efficacious for mixed episodes, further studies are needed to confirm this assumption. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Thermal Recombination: Beyond the Valence Quark Approximation

    CERN Document Server

    Müller, B; Bass, S A

    2005-01-01

    Quark counting rules derived from recombination models agree well with data on hadron production at intermediate transverse momenta in relativistic heavy-ion collisions. They convey a simple picture of hadrons consisting only of valence quarks. We discuss the inclusion of higher Fock states that add sea quarks and gluons to the hadron structure. We show that, when recombination occurs from a thermal medium, hadron spectra remain unaffected by the inclusion of higher Fock states. However, the quark number scaling for elliptic flow is somewhat affected. We discuss the implications for our understanding of data from the Relativistic Heavy Ion Collider.

  19. Metrics to quantify the importance of mixing state for CCN activity

    Science.gov (United States)

    Ching, Joseph; Fast, Jerome; West, Matthew; Riemer, Nicole

    2017-06-01

    It is commonly assumed that models are more prone to errors in predicted cloud condensation nuclei (CCN) concentrations when the aerosol populations are externally mixed. In this work we investigate this assumption by using the mixing state index (χ) proposed by Riemer and West (2013) to quantify the degree of external and internal mixing of aerosol populations. We combine this metric with particle-resolved model simulations to quantify error in CCN predictions when mixing state information is neglected, exploring a range of scenarios that cover different conditions of aerosol aging. We show that mixing state information does indeed become unimportant for more internally mixed populations, more precisely for populations with χ larger than 75 %. For more externally mixed populations (χ below 20 %) the relationship of χ and the error in CCN predictions is not unique and ranges from lower than -40 % to about 150 %, depending on the underlying aerosol population and the environmental supersaturation. We explain the reasons for this behavior with detailed process analyses.

  20. Metrics to quantify the importance of mixing state for CCN activity

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Joseph; Fast, Jerome; West, Matthew; Riemer, Nicole

    2017-01-01

    It is commonly assumed that models are more prone to errors in predicted cloud condensation nuclei (CCN) concentrations when the aerosol populations are externally mixed. In this work we investigate this assumption by using the mixing state index (χ) proposed by Riemer and West (2013) to quantify the degree of external and internal mixing of aerosol populations. We combine this metric with particle-resolved model simulations to quantify error in CCN predictions when mixing state information is neglected, exploring a range of scenarios that cover different conditions of aerosol aging. We show that mixing state information does indeed become unimportant for more internally mixed populations, more precisely for populations with χ larger than 75 %. For more externally mixed populations (χ below 20 %) the relationship of χ and the error in CCN predictions is not unique and ranges from lower than -40 % to about 150 %, depending on the underlying aerosol population and the environmental supersaturation. We explain the reasons for this behavior with detailed process analyses.

  1. On the volume of the set of mixed entangled states, 2

    CERN Document Server

    Zyczkowski, K

    1999-01-01

    The problem of of how many entangled or, respectively, separable states there are in the set of all quantum states is investigated. We study to what extent the choice of a measure in the space of density matrices describing N--dimensional quantum systems affects the results obtained. We demonstrate that the link between the purity of the mixed states and the probability of entanglement is not sensitive to the measure chosen. Since the criterion of partial transposition is not sufficient to distinguish all separable states for N > 6, we develop an efficient algorithm to calculate numerically the entanglement of formation of a given mixed quantum state, which allows us to compute the volume of separable states for N=8 and to estimate the volume of the bound entangled states in this case.

  2. A review of changes in composition of hot mix asphalt in the United States.

    Science.gov (United States)

    Mundt, Diane J; Marano, Kristin M; Nunes, Anthony P; Adams, Robert C

    2009-11-01

    This review researched the materials, methods, and practices in the hot mix asphalt industry that might impact future exposure assessments and epidemiologic research on road paving workers. Since World War II, the U.S. interstate highway system, increased traffic volume, transportation speeds, and vehicle axle loads have necessitated an increase in demand for hot mix asphalt for road construction and maintenance, while requiring a consistent road paving product that meets state-specific physical performance specifications. We reviewed typical practices in hot mix asphalt paving in the United States to understand the extent to which materials are and have been added to hot mix asphalt to meet specifications and how changes in practices and technology could affect evaluation of worker exposures for future research. Historical documents were reviewed, and industry experts from 16 states were interviewed to obtain relevant information on industry practices. Participants from all states reported additive use, with most being less than 2% by weight. Crumb rubber and recycled asphalt pavement were added in concentrations approximately 10% per unit weight of the mix. The most frequently added materials included polymers and anti-stripping agents. Crumb rubber, sulfur, asbestos, roofing shingles, slag, or fly ash have been used in limited amounts for short periods of time or in limited geographic areas. No state reported using coal tar as an additive to hot mix asphalt or as a binder alternative in hot mix pavements for high-volume road construction. Coal tar may be present in recycled asphalt pavement from historical use, which would need to be considered in future exposure assessments of pavers. Changes in hot mix asphalt production and laydown emission control equipment have been universally implemented over time as the technology has become available to reduce potential worker exposures. This work is a companion review to a study undertaken in the petroleum refining

  3. Rotational State Microwave Mixing for Laser Cooling of Complex Diatomic Molecules

    Science.gov (United States)

    Yeo, Mark; Hummon, Matthew T.; Collopy, Alejandra L.; Yan, Bo; Hemmerling, Boerge; Chae, Eunmi; Doyle, John M.; Ye, Jun

    2015-06-01

    We demonstrate the mixing of rotational states in the ground electronic state using microwave radiation to enhance optical cycling in the molecule yttrium (II) monoxide (YO). This mixing technique is used in conjunction with a frequency modulated and chirped continuous wave laser to slow longitudinally a cryogenic buffer-gas beam of YO. We generate a flux of YO below 10 m /s , directly loadable into a three-dimensional magneto-optical trap. This technique opens the door for laser cooling of diatomic molecules with more complex loss channels due to intermediate states.

  4. Statics of the two-dimensional mixed state in hollow, type I superconductors

    Science.gov (United States)

    Holguin, E.; Robin, D.; Rothen, F.; Rinderer, L.; Posada, E.

    1982-07-01

    A theoretical and experimental study of the statics of the two-dimensional mixed state in hollow, type I superconductors of pure tin has been made without considering thermal or other effects. In the experiments, this state could be moved into the interior of the sample by a magnetic field produced by a current flowing in a coaxial wire placed in the hole. This study shows that the current-voltage characteristics can present horizontal segments as well as discontinuities accompanying the appearance or disappearance of the superconducting, normal, or two-dimensional mixed state domains. Within the experimental error, the agreement between the calculated values and the experimental results is quite good.

  5. Numerical analysis of magnetic states mixing in the Heisenberg model with the dihedral symmetry

    Directory of Open Access Journals (Sweden)

    Jaśniewicz-Pacer K.

    2013-01-01

    Full Text Available The total spin number S is not a ‘good quantum number for’ the Heisenberg model with singleion anisotropy, so the Hamiltonian eigenstates with different S may form linear combinations. Sometimes it is assumed that S can be used as an ‘approximate quantum number’, though some results show that mixing of S-states is important in investigations of magnetic molecules. Some small spin systems with the dihedral symmetry are analyzed to investigate different schemes of mixing and its dependence on the anisotropy parameter. The results show various behavior of the magnetic state mixing. The mean (over a state value of total spin is quite stable for the ground state, but in other cases this dependence is nonlinear and sometimes non-monotonic.

  6. Facial feedback affects valence jugdments of dynamic and static emotional expressions

    Directory of Open Access Journals (Sweden)

    Sylwia eHyniewska

    2015-03-01

    Full Text Available The ability to judge others’ emotions is required for the establishment and maintenance of smooth interactions in a community. Several lines of evidence suggest that the attribution of meaning to a face is influenced by the facial actions produced by an observer during the observation of a face. However, empirical studies testing causal relationships between observers’ facial actions and emotion judgments have reported mixed findings. This study is the first to measure emotion judgments in terms of valence and arousal dimensions while comparing dynamic versus static presentations of facial expressions. We presented pictures and videos of facial expressions of anger and happiness. Participants (N = 36 were asked to differentiate between the gender of faces by activating the corrugator supercilii muscle (brow lowering and zygomaticus major muscle (cheek raising. They were also asked to evaluate the internal states of the stimuli using the affect grid while maintaining the facial action until they finished responding. The cheek-raising condition increased the attributed valence scores compared with the brow-lowering condition. This effect of facial actions was observed for static as well as for dynamic facial expressions. These data suggest that facial feedback mechanisms contribute to the judgment of the valence of emotional facial expressions.

  7. Optimization of solid-state synthesis process of advanced ceramics materials: influence of mixing conditions.

    Directory of Open Access Journals (Sweden)

    Sakri Adel

    2016-10-01

    Full Text Available In this paper, the effect of mixing process on solid state reaction of solid oxide material mixture was studied. Lead piezoelectric ceramic specimens 0.5 Pb(Zn1/3,Sb2/3O3-0.5 Pb0.98La0.02(Zr0.48,Ti0.52O3 prepared by different mixing procedures, were conducted under different conditions such as order, combination and mixing time. The phase formation, composition nature, structural properties of powder mixture was analyzed by X-ray diffraction. The obtained results for different mixing processes make the solid state reaction method more selective, taking into consideration the attraction forces between the reactants and the electronegativity of oxide reactants.

  8. Exact spin-cluster ground states in a mixed diamond chain

    Science.gov (United States)

    Takano, Ken'Ichi; Suzuki, Hidenori; Hida, Kazuo

    2009-09-01

    The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the ground state. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the ground state in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.

  9. Is there incomplete mixing of states with different K quantum numbers in the neutron resonance region

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, B.R. (Department of Physics, University of Arizona, Tucson, Arizona 85719 (United States)); Casten, R.F. (Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (United States)); Ginocchio, J.N. (Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)); Seligman, T. (Department of Physics, Universidad Autonoma de Mexico, Guemavaca (Mexico)); Weidenmueller, H.A. (Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany))

    1992-04-01

    A recent publication claimed incomplete mixing of states with different {ital K} quantum numbers in the neutron resonance region. We discuss the theoretical implications of such a claim and show that it leads to serious discrepancies with the statistical model. We, therefore, reexamine the experimental data on which such a claim is based. The totality of the evidence invalidates the claim that {ital K} mixing in the resonance region is incomplete.

  10. On the volume of the set of mixed entangled states II

    OpenAIRE

    Zyczkowski, Karol

    1999-01-01

    The problem of of how many entangled or, respectively, separable states there are in the set of all quantum states is investigated. We study to what extent the choice of a measure in the space of density matrices describing N--dimensional quantum systems affects the results obtained. We demonstrate that the link between the purity of the mixed states and the probability of entanglement is not sensitive to the measure chosen. Since the criterion of partial transposition is not sufficient to di...

  11. Valence state of Mn in Ca-doped LaMnO3 studied by high-resolution Mn K ß emission spectroscopy

    NARCIS (Netherlands)

    Tyson, T.A.; Qian, Q.; Kao, C.-C.; Rueff, J.-P.; Groot, F.M.F. de; Croft, M.; Cheong, S.-W.; Greenblatt, M.; Subramanian, M.A.

    1999-01-01

    Mn K ß x-ray emission spectra provide a direct method to probe the effective spin state and charge density on the Mn atom and is used in an experimental study of a class of Mn oxides. Specifically, the Mn K ß line positions and detailed spectral shapes depend on the oxidation and the spin state of

  12. Valence state of Mn in Ca-doped LaMnO3 studied by high-resolution Mn K ß emission spectroscopy

    NARCIS (Netherlands)

    Tyson, T.A.; Qian, Q.; Kao, C.-C.; Rueff, J.-P.; Groot, F.M.F. de; Croft, M.; Cheong, S.-W.; Greenblatt, M.; Subramanian, M.A.

    2001-01-01

    Mn K ß x-ray emission spectra provide a direct method to probe the effective spin state and charge density on the Mn atom and is used in an experimental study of a class of Mn oxides. Specifically, the Mn K ß line positions and detailed spectral shapes depend on the oxidation and the spin state of t

  13. Simulating the evolution of soot mixing state with a particle-resolved aerosol model

    CERN Document Server

    Riemer, N; Zaveri, R A; Easter, R C

    2008-01-01

    The mixing state of soot particles in the atmosphere is of crucial importance for assessing their climatic impact, since it governs their chemical reactivity, cloud condensation nuclei activity and radiative properties. To improve the mixing state representation in models, we present a new approach, the stochastic particle-resolved model PartMC-MOSAIC, which explicitly resolves the composition of individual particles in a given population of different types of aerosol particles. This approach accurately tracks the evolution of the mixing state of particles due to emission, dilution, condensation and coagulation. To make this direct stochastic particle-based method practical, we implemented a new multiscale stochastic coagulation method. With this method we achieved optimal efficiency for applications when the coagulation kernel is highly non-uniform, as is the case for many realistic applications. PartMC-MOSAIC was applied to an idealized urban plume case representative of a large urban area to simulate the e...

  14. Randomly Generating Four Mixed Bell-Diagonal States with a Concurrences Sum to Unity

    Institute of Scientific and Technical Information of China (English)

    S. P. Toh; Hishamuddin Zainuddin; Kim Eng Foo

    2012-01-01

    A two-qubit system in quantum information theory is the simplest bipartite quantum system and its concurrence for pure and mixed states is well known. As a subset of two-qubit systems, Bell-diagonal states can be depicted by a very simple geometrical representation of a tetrahedron with sides of length 2√2. Based on this geometric representation, we propose a simple approach to randomly generate four mixed Bell decomposable states in which the sum of their concurrence is equal to one.%A two-qubit system in quantum information theory is the simplest bipartite quantum system and its concurrence for pure and mixed states is well known.As a subset of two-qubit systems,Bell-diagonal states can be depicted by a very simple geometrical representation of a tetrahedron with sides of length 2(√2).Based on this geometric representation,we propose a simple approach to randomly generate four mixed Bell decomposable states in which the sum of their concurrence is equal to one.

  15. On the valence fluctuation in the early actinide metals

    Energy Technology Data Exchange (ETDEWEB)

    Söderlind, P., E-mail: soderlind@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Landa, A.; Tobin, J.G.; Allen, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Medling, S.; Booth, C.H. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Bauer, E.D.; Cooley, J.C. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Sokaras, D.; Weng, T.-C.; Nordlund, D. [Stanford Synchrotron Radiation Lightsource, SLAC National Laboratory, Menlo Park, CA 94025 (United States)

    2016-02-15

    Highlights: • We make a connection between experimentally observed valence fluctuations and density functional theory. • We present a new model for valence fluctuations. • We present new experimental data for uranium and valence fluctuations. - Abstract: Recent X-ray measurements suggest a degree of valence fluctuation in plutonium and uranium intermetallics. We are applying a novel scheme, in conjunction with density functional theory, to predict 5f configuration fractions of states with valence fluctuations for the early actinide metals. For this purpose we perform constrained integer f-occupation calculations for the α phases of uranium, neptunium, and plutonium metals. For plutonium we also investigate the δ phase. The model predicts uranium and neptunium to be dominated by the f{sup 3} and f{sup 4} configurations, respectively, with only minor contributions from other configurations. For plutonium (both α and δ phase) the scenario is dramatically different. Here, the calculations predict a relatively even distribution between three valence configurations. The δ phase has a greater configuration fraction of f{sup 6} compared to that of the α phase. The theory is consistent with the interpretations of modern X-ray experiments and we present resonant X-ray emission spectroscopy results for α-uranium.

  16. Conditional purity and quantum correlation measures in two qubit mixed states

    Science.gov (United States)

    Rebón, L.; Rossignoli, R.; Varga, J. J. M.; Gigena, N.; Canosa, N.; Iemmi, C.; Ledesma, S.

    2016-11-01

    We analyze and show experimental results of the conditional purity, the quantum discord and other related measures of quantum correlation in mixed two-qubit states constructed from a pair of photons in identical polarization states. The considered states are relevant for the description of spin pair states in interacting spin chains in a transverse magnetic field. We derive clean analytical expressions for the conditional local purity and other correlation measures obtained as a result of a remote local projective measurement, which are fully verified by the experimental results. A simple exact expression for the quantum discord of these states in terms of the maximum conditional purity is also derived.

  17. Mixed symmetry states and isospin excitation in N = Z nucleus 52Fe

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The interacting boson model with isospin (IBM-3) was applied to study the band structure and electromagnetic transition properties of the low-lying states in the even-even N = Z nucleus 52Fe. The isospin excitation states with T = 0, 1 and 2 were identified, and compared with the available data. The study shows that the 2+3 state is the lowest mixed symmetry state in 52Fe. The excitation energy of the second 0+2 state with T = 0 in nucleus 52Fe was identified. The model calculations with the data show a reasonably good agreement.

  18. The acoustic correlates of valence depend on emotion family.

    Science.gov (United States)

    Belyk, Michel; Brown, Steven

    2014-07-01

    The voice expresses a wide range of emotions through modulations of acoustic parameters such as frequency and amplitude. Although the acoustics of individual emotions are well understood, attempts to describe the acoustic correlates of broad emotional categories such as valence have yielded mixed results. In the present study, we analyzed the acoustics of emotional valence for different families of emotion. We divided emotional vocalizations into "motivational," "moral," and "aesthetic" families as defined by the OCC (Ortony, Clore, and Collins) model of emotion. Subjects viewed emotional scenarios and were cued to vocalize congruent exclamations in response to them, for example, "Yay!" and "Damn!". Positive valence was weakly associated with high-pitched and loud vocalizations. However, valence interacted with emotion family for both pitch and amplitude. A general acoustic code for valence does not hold across families of emotion, whereas family-specific codes provide a more accurate description of vocal emotions. These findings are consolidated into a set of "rules of expression" relating vocal dimensions to emotion dimensions.

  19. Valence band energy spectrum of HgTe quantum wells with an inverted band structure

    Science.gov (United States)

    Minkov, G. M.; Aleshkin, V. Ya.; Rut, O. E.; Sherstobitov, A. A.; Germanenko, A. V.; Dvoretski, S. A.; Mikhailov, N. N.

    2017-07-01

    The energy spectrum of the valence band in HgTe /CdxHg1 -xTe quantum wells of a width (8 -20 ) nm has been studied experimentally by magnetotransport effects and theoretically in the framework of a four-band k P method. Comparison of the Hall density with the density found from a period of the Shubnikov-de Haas (SdH) oscillations clearly shows that the degeneracy of states of the top of the valence band is equal to 2 at the hole density p top of the valence band consists of four spin-degenerate extremes located at k ≠0 (valleys) which gives the total degeneracy K =8 . It is shown that taking into account the "mixing of states" at the interfaces leads to the removal of the spin degeneracy that reduces the degeneracy to K =4 . Accounting for any additional asymmetry, for example, due to the difference in the mixing parameters at the interfaces, the different broadening of the boundaries of the well, etc., leads to reduction of the valleys degeneracy, making K =2 . It is noteworthy that for our case twofold degeneracy occurs due to degeneracy of two single-spin valleys. The hole effective mass (mh) determined from analysis of the temperature dependence of the amplitude of the SdH oscillations shows that mh is equal to (0.25 ±0.02 ) m0 and weakly increases with the hole density. Such a value of mh and its dependence on the hole density are in a good agreement with the calculated effective mass.

  20. Rotational state microwave mixing for laser cooling of complex diatomic molecules

    CERN Document Server

    Yeo, Mark; Collopy, Alejandra L; Yan, Bo; Hemmerling, Boerge; Chae, Eunmi; Doyle, John M; Ye, Jun

    2015-01-01

    We demonstrate the mixing of rotational states in the ground electronic state using microwave radiation to enhance optical cycling in the molecule yttrium (II) monoxide (YO). This mixing technique is used in conjunction with a frequency modulated and chirped continuous wave laser to slow longitudinally a cryogenic buffer gas beam of YO. We generate a measurable flux of YO below 10~m/s, directly loadable into a three-dimensional magneto-optical trap. This technique opens the door for laser cooling of molecules with more complex structure.

  1. Completely mixed state is a critical point for three-qubit entanglement

    Energy Technology Data Exchange (ETDEWEB)

    Tamaryan, Sayatnova, E-mail: sayat@mail.yerphi.am [Department of Theoretical Physics, A. Alikhanyan National Laboratory, Yerevan (Armenia)

    2011-06-06

    Pure three-qubit states have five algebraically independent and one algebraically dependent polynomial invariants under local unitary transformations and an arbitrary entanglement measure is a function of these six invariants. It is shown that if the reduced density operator of a some qubit is a multiple of the unit operator, than the geometric entanglement measure of the pure three-qubit state is absolutely independent of the polynomial invariants and is a constant for such tripartite states. Hence a one-particle completely mixed state is a critical point for the geometric measure of entanglement. -- Highlights: → Geometric measure of pure three-qubits is expressed in terms of polynomial invariants. → When one Bloch vector is zero the measure is independent of the remaining invariants. → Hence a one-particle completely mixed state is a critical point for the geometric measure. → The existence of the critical points is an inherent feature of the entanglement.

  2. [Induction of emotional states during oral reading of texts with different emotional valence and EEG power dynamics in frequency bands beta2 and gamma].

    Science.gov (United States)

    Dan'ko, S G; Gracheva, L V; Boĭtsova, Iu A; Solov'eva, M L

    2011-01-01

    EEG power in frequency bands beta2 (18.5-29.5 Hz) and low gamma (30-40 Hz) was compared for situations while reading aloud with the technique "self-regulative utterance" texts as follow: a text with neutral emotional-semantic dominant; literary texts with either a positive or a negative emotional-semantic dominant; personal texts--recollections with similar dominants. Two groups of healthy subjects participated--a group of actor students (N=22) and a group of non-actor students (N=23). EEG power values in the states of emotiogenic texts reading are reproducibly differed with statistical significance from those in the state of reading ofa non-emotiogenic text. States of reading emotionally-positive texts are characterized by increases of EEG power in these bands, while those for emotionally negative texts--by decreases if compared with the state of emotionally neutral reading.

  3. Dissociable effects of valence and arousal in adaptive executive control.

    Directory of Open Access Journals (Sweden)

    Christof Kuhbandner

    Full Text Available BACKGROUND: Based on introspectionist, semantic, and psychophysiological experimental frameworks, it has long been assumed that all affective states derive from two independent basic dimensions, valence and arousal. However, until now, no study has investigated whether valence and arousal are also dissociable at the level of affect-related changes in cognitive processing. METHODOLOGY/PRINCIPAL FINDINGS: We examined how changes in both valence (negative vs. positive and arousal (low vs. high influence performance in tasks requiring executive control because recent research indicates that two dissociable cognitive components are involved in the regulation of task performance: amount of current control (i.e., strength of filtering goal-irrelevant signals and control adaptation (i.e., strength of maintaining current goals over time. Using a visual pop-out distractor task, we found that control is exclusively modulated by arousal because interference by goal-irrelevant signals was largest in high arousal states, independently of valence. By contrast, control adaptation is exclusively modulated by valence because the increase in control after trials in which goal-irrelevant signals were present was largest in negative states, independent of arousal. A Monte Carlo simulation revealed that differential effects of two experimental factors on control and control adaptation can be dissociated if there is no correlation between empirical interference and conflict-driven modulation of interference, which was the case in the present data. Consequently, the observed effects of valence and arousal on adaptive executive control are indeed dissociable. CONCLUSIONS/SIGNIFICANCE: These findings indicate that affective influences on cognitive processes can be driven by independent effects of variations in valence and arousal, which may resolve several heterogeneous findings observed in previous studies on affect-cognition interactions.

  4. Raman Sideband Cooling of Two-Valence-Electron Fermionic Atoms

    Institute of Scientific and Technical Information of China (English)

    LI Guo-Hui; XU Xin-Ye

    2011-01-01

    We propose a method for laser cooling two-valence-electron fermionic atoms. Our protocol employs resolved-sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m = F and m = F - 1) of the ground state with total anguiar momentum F. The optical pumping from m = F - 1 to 1 Pi are used to decouple atoms in the m = F - 1 state. We calculate the Raman coupling generated by an engineered optical lattice. The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state. The atoms in the ground state provide a new system for quantum optics.%@@ We propose a method for laser cooling two-valence-electron fermionic atoms.Our protocol employs resolved- sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m=F and m = F- 1) of the ground state with total angular momentum F.The optical pumping from m = F - 1 to p are used to decouple atoms in the m = F - 1 state.We calculate the Raman coupling generated by an engineered optical lattice.The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state.The atoms in the ground state provide a new system for quantum optics.

  5. The State of the Art of the DSM-5 “with Mixed Features” Specifier

    Directory of Open Access Journals (Sweden)

    Norma Verdolini

    2015-01-01

    Full Text Available The new DSM-5 “with mixed features” specifier (MFS has renewed the interest of the scientific community in mixed states, leading not only to new clinical studies but also to new criticisms of the current nosology. Consequently, in our paper we have reviewed the latest literature, trying to understand the reactions of psychiatrists to the new nosology and its epidemiological, prognostic, and clinical consequences. It seems that the most widespread major criticism is the exclusion from the DSM-5 MFS of overlapping symptoms (such as psychomotor agitation, irritability, and distractibility, with a consequent reduction in diagnostic power. On the other hand, undoubtedly the new DSM-5 classification has helped to identify more patients suffering from a mixed state by broadening the narrow DSM-IV-TR criteria. As for the clinical presentation, the epidemiological data, and the therapeutic outcomes, the latest literature does not point out a univocal point of view and further research is needed to fully assess the implications of the new DSM-5 MFS. It is our view that a diagnostic category should be preferred to a specifier and mixed states should be better considered as a spectrum of states, according to what was stated many years ago by Kraepelin.

  6. Mixing state of aerosols over the Indo-Gangetic Plain: Radiative forcing and heating rate

    Science.gov (United States)

    Srivastava, R.; Ramachandran, S.

    2012-12-01

    Aerosols are a major atmospheric variable which perturb the Earth-atmosphere radiation balance by absorbing and scattering the solar and terrestrial radiation. Aerosols are produced by natural and anthropogenic processes. The presence of different types of aerosol over a location and aerosols transported from long-range can give rise to different mixing states because of aging and interaction among the different aerosol species. Knowledge of the mixing state of aerosols is important for an accurate assessment of aerosols in climate forcing, as assumptions regarding the mixing state of aerosol and its effect on optical properties can give rise to uncertainties in modeling their direct and indirect effects [1]. Seasonal variations in mixing states of aerosols over an urban (Kanpur) and a rural location (Gandhi College) in the Indo-Gangetic Plain (IGP) are determined using the measured and modeled aerosol optical properties, and the impact of aerosol mixing state on aerosol radiative forcing are investigated. IGP is one of the most populated and polluted river basins in the world, rich in fertile lands and agricultural production. Kanpur is an urban, industrial and densely populated city, and has several large/small scale industries and vehicles, while Gandhi College in IGP is a rural village, located southeast of Kanpur. Aerosol optical properties obtained from Aerosol Robotic Network sun/sky radiometers [2] over these two environmentally distinct locations in Indo-Gangetic Plain are used in the study, along with aerosol vertical profiles obtained from CALIPSO (Cloud- Aerosol Lidar and Infrared Pathfinder Satellite Observations) lidar observations. Probable mixing state of aerosols is determined utilizing the aerosol optical properties viz., aerosol optical depth, single scattering albedo and asymmetry parameter. The coated-sphere Mie calculation requires the refractive index of core and shell species, and the radius of core and shell particles. Core to shell radius

  7. Mn valence state and electrode performance of perovskite-type cathode La0.8Sr0.2Mn1−CuO3− ( = 0, 0.2) for intermediate-temperature solid oxide fuel cells

    Indian Academy of Sciences (India)

    Taimin Noh; Jinseong Kim; Yongtae Kim; Ho Hwan Chun; Min-Seok Jeon; Heesoo Lee

    2013-12-01

    Cu-free and Cu-doped LSM system, La0.8Sr0.2Mn1−CuO3− ( = 0, 0.2), with perovskite structure were prepared using an EDTA combined citrate process and the effects of Cu ion at B-site were investigated. Electrical conductivity and polarization resistance of the Cu-doped LSM were 210 S.cm-1 at 750 °C, and 2.54 . cm2 at 800 °C, respectively which were better than those of the Cu-free LSM. This indicated that the electrode performance of LSM was improved by the addition of Cu. The oxidation state of Mn ions increased with addition of Cu. The increase in the oxidation state of Mn ions was due to the formation of Mn4+ ions and oxygen vacancies. The addition of Cu ions to LSM systems could lead to enhanced electrode performance for oxygen reduction reactions originating from the change in valence of Mn ions.

  8. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  9. MODIFIED H-R MIXED VARIATIONAL PRINCIPLE FOR MAGNETOELECTROELASTIC BODIES AND STATE-VECTOR EQUATION

    Institute of Scientific and Technical Information of China (English)

    QING Guang-hui; QIU Jia-jun; LIU Yan-hong

    2005-01-01

    Based upon the Hellinger-Reissner (H-R) mixed variational principle for three-dimensional elastic bodies, the modified H-R mixed variational theorem for magnetoelectroelastic bodies was established. The state-vector equation of magnetoelectroelastic plates was derived from the proposed theorem by performing the variational operations. To lay a theoretical basis of the semi-analytical solution applied with the magnetoelectroelastic plates, the state-vector equation for the discrete element in plane was proposed through the use of the proposed principle. Finally, it is pointed out that the modified H-R mixed variational principle for pure elastic, single piezoelectric or single piezomagnetic bodies are the special cases of the present variational theorem.

  10. Mixing states of aerosols over four environmentally distinct atmospheric regimes in Asia: coastal, urban, and industrial locations influenced by dust.

    Science.gov (United States)

    Ramachandran, S; Srivastava, Rohit

    2016-06-01

    Mixing can influence the optical, physical, and chemical characteristics of aerosols, which in turn can modify their life cycle and radiative effects. Assumptions on the mixing state can lead to uncertain estimates of aerosol radiative effects. To examine the effect of mixing on the aerosol characteristics, and their influence on radiative effects, aerosol mixing states are determined over four environmentally distinct locations (Karachi, Gwangju, Osaka, and Singapore) in Asia, an aerosol hot spot region, using measured spectral aerosol optical properties and optical properties model. Aerosol optical depth (AOD), single scattering albedo (SSA), and asymmetry parameter (g) exhibit spectral, spatial, and temporal variations. Aerosol mixing states exhibit large spatial and temporal variations consistent with aerosol characteristics and aerosol type over each location. External mixing of aerosol species is unable to reproduce measured SSA over Asia, thus providing a strong evidence that aerosols exist in mixed state. Mineral dust (MD) (core)-Black carbon (BC) (shell) is one of the most preferred aerosol mixing states. Over locations influenced by biomass burning aerosols, BC (core)-water soluble (WS, shell) is a preferred mixing state, while dust gets coated by anthropogenic aerosols (BC, WS) over urban regions influenced by dust. MD (core)-sea salt (shell) mixing is found over Gwangju corroborating the observations. Aerosol radiative forcing exhibits large seasonal and spatial variations consistent with features seen in aerosol optical properties and mixing states. TOA forcing is less negative/positive for external mixing scenario because of lower SSA. Aerosol radiative forcing in Karachi is a factor of 2 higher when compared to Gwangju, Osaka, and Singapore. The influence of g on aerosol radiative forcing is insignificant. Results emphasize that rather than prescribing one single aerosol mixing state in global climate models regionally and temporally varying aerosol

  11. Extended M1 sum rule for excited symmetric and mixed-symmetry states in nuclei

    CERN Document Server

    Smirnova, N A; Leviatan, A; Ginocchio, J N; Fransen, C

    2002-01-01

    A generalized M1 sum rule for orbital magnetic dipole strength from excited symmetric states to mixed-symmetry states is considered within the proton-neutron interacting boson model of even-even nuclei. Analytic expressions for the dominant terms in the B(M1) transition rates from the first and second $2^+$ states are derived in the U(5) and SO(6) dynamic symmetry limits of the model, and the applicability of a sum rule approach is examined at and in-between these limits. Lastly, the sum rule is applied to the new data on mixed-symmetry states of 94Mo and a quadrupole d-boson ratio $nd(0^+_1)/nd(2^+_2) \\approx 0.6$ is obtained in a largely parameter-independent way

  12. Limits for compression of quantum information carried by ensembles of mixed states

    CERN Document Server

    Horodecki, M

    1998-01-01

    We consider the problem of compression of the quantum information carried by ensemble of mixed states. We prove that for arbitrary coding schemes the least number of qubits needed to convey the signal states asymptotically faithfully is bounded from below by the Holevo function $S(\\varrho)-\\sum_ip_iS(\\varrho_i)$. We also show that a compression protocol can be composed with another one, provided that the latter offers perfect transmission. Such a compound protocol is applied to the case of binary source. It is conjectured to reach the obtained bound. Finally, we point out that in the case of mixed signal states there could be a difference between the maximal compression rates at the coding schemes which are ``blind'' to the signal and the ones which assume the knowledge about the identities of the signal states.

  13. Aerosol optical properties and mixing state of black carbon in the Pearl River Delta, China

    Science.gov (United States)

    Tan, Haobo; Liu, Li; Fan, Shaojia; Li, Fei; Yin, Yan; Cai, Mingfu; Chan, P. W.

    2016-04-01

    Aerosols contribute the largest uncertainty to the total radiative forcing estimate, and black carbon (BC) that absorbs solar radiation plays an important role in the Earth's energy budget. This study analysed the aerosol optical properties from 22 February to 18 March 2014 at the China Meteorological Administration Atmospheric Watch Network (CAWNET) station in the Pearl River Delta (PRD), China. The representative values of dry-state particle scattering coefficient (σsp), hemispheric backscattering coefficient (σhbsp), absorption coefficient (σabsp), extinction coefficient (σep), hemispheric backscattering fraction (HBF), single scattering albedo (SSA), as well as scattering Ångström exponent (α) were presented. A comparison between a polluted day and a clean day shows that the aerosol optical properties depend on particle number size distribution, weather conditions and evolution of the mixing layer. To investigate the mixing state of BC at the surface, an optical closure study of HBF between measurements and calculations based on a modified Mie model was employed for dry particles. The result shows that the mixing state of BC might be between the external mixture and the core-shell mixture. The average retrieved ratio of the externally mixed BC to the total BC mass concentration (rext-BC) was 0.58 ± 0.12, and the diurnal pattern of rext-BC can be found. Furthermore, considering that non-light-absorbing particles measured by a Volatility-Tandem Differential Mobility Analyser (V-TDMA) exist independently with core-shell and homogenously internally mixed BC particles, the calculated optical properties were just slightly different from those based on the assumption that BC exist in each particle. This would help understand the influence of the BC mixing state on aerosol optical properties and radiation budget in the PRD.

  14. Separability of Mixed States of the Quantum Network of Three Nodes

    Institute of Scientific and Technical Information of China (English)

    GUZhi-Yu; QIANShang-Wu

    2003-01-01

    This article discusses the complete separability and partial separability of the mixed states of quantum network of three nodes by means of the crJterlon of entanglement in terms of the covarJance correlation tensor in quantum network theory.

  15. Mixed-effects state-space models for analysis of longitudinal dynamic systems.

    Science.gov (United States)

    Liu, Dacheng; Lu, Tao; Niu, Xu-Feng; Wu, Hulin

    2011-06-01

    The rapid development of new biotechnologies allows us to deeply understand biomedical dynamic systems in more detail and at a cellular level. Many of the subject-specific biomedical systems can be described by a set of differential or difference equations that are similar to engineering dynamic systems. In this article, motivated by HIV dynamic studies, we propose a class of mixed-effects state-space models based on the longitudinal feature of dynamic systems. State-space models with mixed-effects components are very flexible in modeling the serial correlation of within-subject observations and between-subject variations. The Bayesian approach and the maximum likelihood method for standard mixed-effects models and state-space models are modified and investigated for estimating unknown parameters in the proposed models. In the Bayesian approach, full conditional distributions are derived and the Gibbs sampler is constructed to explore the posterior distributions. For the maximum likelihood method, we develop a Monte Carlo EM algorithm with a Gibbs sampler step to approximate the conditional expectations in the E-step. Simulation studies are conducted to compare the two proposed methods. We apply the mixed-effects state-space model to a data set from an AIDS clinical trial to illustrate the proposed methodologies. The proposed models and methods may also have potential applications in other biomedical system analyses such as tumor dynamics in cancer research and genetic regulatory network modeling. © 2010, The International Biometric Society.

  16. Quantum-state-preserving optical frequency conversion and pulse reshaping by four-wave mixing

    DEFF Research Database (Denmark)

    McKinstrie, C. J.; Andersen, Lasse Mejling; Raymer, M. G.

    2012-01-01

    Nondegenerate four-wave mixing driven by two pulsed pumps transfers the quantum state of an input signal pulse to an output idler pulse, which is a frequency-converted and reshaped version of the signal. By varying the pump shapes appropriately, one can connect signal and idler pulses...

  17. Deriving Internal Energy by Virtue of Generalized Feynman-Hellmann Theorem for Mixed States

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi; JIANG Zhong-Hua

    2005-01-01

    We show how to directly use the generalized Feynman-Hellmann theorem, which is suitable for mixed state ensemble average, to derive the internal energy of Hamiltonian systems. A concrete example, which is a two coupled harminic oscillators, is used for elucidating our approach.

  18. Peltier effect in the mixed state of high-Tc superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Logvenov, G.Yu.; Ryazanov, V.V.; Ustinov, A.V.; Huebener, R.P. (Physikalisches Inst., Lehrstuhl Experimentalphysik 2, Univ. Tuebingen (Germany, F.R.))

    1991-04-01

    The Peltier and Seebeck effects in the mixed state of high-Tc superconductors are proportional to the resistivity due to flux motion. Therefore, both effects also show the broadening of the transition regime characteristic for these superconductors. The origin of the Peltier effect is discussed in detail, and the validity of the Thomson relation is confirmed, as expected. (orig.).

  19. Complete and Partial Separability Conditions of Mixed State for a Quantum Network of Any Nodes

    Institute of Scientific and Technical Information of China (English)

    QIAN Shang-Wu; GU Zhi-Yu

    2004-01-01

    By using the block division method in matrix calculus, this article successfully calculate the expectationvalues of the generating operators and the correlation tensors for quantum network of any nodes. Thence, by meansof the criterion of entanglement in terms of the covariance correlation tensor in quantum network theory, this articlediscusses the complete and partial separability conditions of the mixed quantum state for a quantum network of anynodes and judge the separability of a quantum state in the generalcase of any nodes for two examples.

  20. [Effects of diazepam on mixed anxiety/depression state in male mice].

    Science.gov (United States)

    Galiamina, A G; Smagin, D A; Kovalenko, I L; Bondar', N P; Kudriavtseva, N N

    2013-11-01

    Chronic social defeat stress in daily agonistic interactions leads to the development of mixed anxiety/depression state in male mice. This paper aimed to study the effects of chronic diazepam treatment on the psychoemotional state of these animals. Diazepam (0.5 mg/kg, i/p, Polfa Tarchomin S. A.) or saline was chronically injected into male mice for two weeks on the background of continuing agonistic interactions (preventive treatment) or into male mice with mixed anxiety/depression state after stopping of social confrontations (therapeutic treatment). Then, the animals were studied in the partition, plus-maze and Porsolt' tests, estimating the levels of communicativeness, anxiety and depressiveness, respectively. Preventive diazepam treatment had a weak protective anxiolytic and pro-depressive effect. The therapeutic diazepam treatment didn't influence on the anxiety and depression-like state. Chronic diazepam was ineffective for the treatment of the mixed anxiety/depression state in male mice. Different effects ofdiazepam on anxiety and depression-like states under preventive treatment confirmed our conclusion shown earlier about the independent development of these pathologies at least in our experimental paradigm.

  1. Phonon-state mixing in the lowest two $I^{\\pi}=2^+$ states of anharmonic vibration nuclei

    CERN Document Server

    Qin, Z Z

    2016-01-01

    The phonon-configuration mixing in $2^+_1$ and $2^+_2$ states beyond the anharmonic-vibration collectivity explains the universal correlations of $Q(2^+_1)=-Q(2^+_2)$. It also suggests another strong magnetic-moment correlation of $\\mu(2^+_1)=\\mu(2^+_2)$ for the anharmonic-vibration nuclei, which is further confirmed by our experimental-data survey. The global relation between $|Q(2^+)|$, $E_{2^+_1}$ and $E_{2^+_2}$ is analytically established according to the phonon-configuration mixing scheme, and roughly agrees with experiments. This relation may provide a convenient estimation of $|Q(2^+)|$ only with spectral input. The $N_pN_n$ scheme suggests that the phonon-configuration mixing may be driven by the neutron-proton interaction.

  2. Effect of Mixing on the Solid-State Fermentation of Coffee Pulp with Aspergillus tamarii

    Directory of Open Access Journals (Sweden)

    Gerardo Saucedo-Castañeda

    2011-01-01

    Full Text Available Solid-state fermentation of coffee pulp with Aspergillus tamarii V12307 was carried out in laboratory scale reactors (bottle and column to evaluate the effect of four different mixing frequencies (2.0, 2.7, 4.0 and 8.0 day^–1 on fungal growth, indirectly determined by carbon dioxide formation and the production of spores and pectin methylesterase. Coffee pulp was used as the sole source of nutrients. An increase in the fraction of bonded particles was observed in the bottle reactors after 12 h of cultivation when no mixing was applied. The use of any mixing frequency reduced the fraction of bonded particles. However, there was no significant difference in pectin methylesterase production between the mixing frequencies at the end of the fermentation. Similarly, there were no significant differences in CO2 production, oxygen uptake or sporulation, demonstrating that the mycelium was not damaged by intermittent mixing. This strategy of mixing could be used in large scale reactors in order to reduce heat and mass limitations.

  3. (Ethnically)Mixed parenting challenges in context of Danish Welfare state

    DEFF Research Database (Denmark)

    Singla, Rashmi

    (Ethnically)Mixed parenting challenges in context of Danish Welfare state This paper deals with phenomenon of mixed parenting processes in Denmark, which have been barely scientifically explored probably due to the dominant discourse colourblindness and the historical silencing of mixedness......-study of eight couples (Singla, 2015*), where one partner is native Danish while the other originates from South Asia (India, Pakistan). Narratives are thematically analysed within a theoretical framework, in which Cultural psychology forms the background and is foregrounded by a combination of intersectionality...

  4. Transformation of valence states and luminescence of chromium ions in the YAG:Cr, Mg and GGG:Cr, Mg single crystalline films

    Science.gov (United States)

    Zakharko, Ya. M.; Luchechko, A. P.; Syvorotka, I. M.; Syvorotka, I. I.; Ubizskii, S. B.; Melnyk, S. S.

    2005-01-01

    Peculiarities of absorption spectra and recombination luminescence of Y3Al5O12 (YAG) and Cd3Ga5O12 (GGG) single crystalline films co-doped with chromium and magnesium have been studied. The change of impurities concentration and annealing of samples in the reducing atmosphere have an influence on absorption in the visible and UV range. Using the results on absorption coefficient measurements in the band of 480 nm and in the absorption bands of Cr3+ ions, it was determined, that near 50% of the chromium ions located in octahedral sites are in the Cr4+ state in films with high chromium concentration. The investigation of thermostimulated luminescence confirms the existence of Cr2+ trap centres in the irradiated films caused by the magnesium dopant.

  5. Experimental detection of non-classical correlations in mixed state quantum computation

    CERN Document Server

    Passante, G; Trottier, D A; Laflamme, R

    2011-01-01

    We report on an experiment to detect non-classical correlations in a highly mixed state. The correlations are characterized by the quantum discord and are observed using four qubits in a liquid state nuclear magnetic resonance quantum information processor. The state analyzed is the output of a DQC1 computation, whose input is a single quantum bit accompanied by n maximally mixed qubits. This model of computation outperforms the best known classical algorithms, and although it contains vanishing entanglement it is known to have quantum correlations characterized by the quantum discord. This experiment detects non-vanishing quantum discord, ensuring the existence of non-classical correlations as measured by the quantum discord.

  6. Bistability of mixed states in a neural network storing hierarchical patterns

    Science.gov (United States)

    Toya, Kaname; Fukushima, Kunihiko; Kabashima, Yoshiyuki; Okada, Masato

    2000-04-01

    We discuss the properties of equilibrium states in an autoassociative memory model storing hierarchically correlated patterns (hereafter, hierarchical patterns). We will show that symmetric mixed states (hereafter, mixed states) are bistable on the associative memory model storing the hierarchical patterns in a region of the ferromagnetic phase. This means that the first-order transition occurs in this ferromagnetic phase. We treat these contents with a statistical mechanical method (SCSNA) and by computer simulation. Finally, we discuss a physiological implication of this model. Sugase et al (1999 Nature 400 869) analysed the time-course of the information carried by the firing of face-responsive neurons in the inferior temporal cortex. We also discuss the relation between the theoretical results and the physiological experiments of Sugase et al .

  7. Depressive mixed state: Evidence for a new form of depressive state in type I and II bipolar patients

    Directory of Open Access Journals (Sweden)

    Katia M’Bailara

    2007-01-01

    Full Text Available Katia M’Bailara1, Donatienne Van den Bulke2, Nicolas Demazeau2, Jacques Demotes-Mainard3, Chantal Henry11EA4139 Laboratoire de psychologie, Université Victor Segalen, Bordeaux Cedex, France; 2Centre Hospitalier Charles Perrens, Bordeaux Cedex, France; 3INSERM-DRCT, ECRIN, Paris, FranceBackground: A high proportion of unipolar and bipolar type II patients can present a depressive mixed state (DMX. This state is defined by an association of a major depressive episode with at least two specific hypomanic symptoms. This state seems underdiagnosed and this could have treatment implications. The aims of our study were: (i to investigate the frequency of DMX in type I and II bipolar patients hospitalized for a severe or resistant depressive episode and (ii to assess the therapeutic response in naturalistic conditions.Methods: Forty-two consecutive bipolar patients referred by psychiatrists for a severe or resistant depressive episode were assessed using the French version of the Mini International Neuropsychiatric Interview 5.0 (MINI 5.0, which assesses the suicide risk and provides DSM-IV diagnosis. The intensity of mood episodes was evaluated using the MADRS and Bech-Rafaelsen Mania Scale. One group of patients included patients presenting only depressive symptoms (ie, pure major depressive episode (MDE, and the second group included patients with a major depressive episode and at least two specific hypomanic symptoms (DMX.Results: Twenty-one patients (50% had a pure MDE and 21 patients (50% had a DMX. The treatment leading to recovery was very different in the two groups. Antidepressants were effective (77% in MDE patients, whereas antipsychotics were effective (81% in DMX. 38% of patients with a MDE also received a mood stabilizer versus 86% in the group of DMX. Five MDE patients (24% and one DMX patient required electroconvulsive therapy. The suicidal ideations did not differ between the two groups (p = 0.7.Conclusions: Some mood episodes in

  8. Thermal entanglement and teleportation of a thermally mixed entangled state of a Heisenberg chain through a Werner state

    Institute of Scientific and Technical Information of China (English)

    Huang Li-Yuan; Fang Mao-Fa

    2008-01-01

    The thermal entanglement and teleportation of a thermally mixed entangled state of a two-qubit Heisenberg XXX chain under the Dzyaloshinski-Moriya (DM) anisotropic antisymmetric interaction through a noisy quantum channel given by a Werner state is investigated. The dependences of the thermal entanglement of the teleported state on the DM coupling constant, the temperature and the entanglement of the noisy quantum channel are studied in detail for both the ferromagnetic and the antiferromagnetic cases. The result shows that a minimum entanglement of the noisy quantum channel must be provided in order to realize the entanglement teleportation. The values of fidelity of the teleported state are also studied for these two cases. It is found that under certain conditions, we can transfer an initial state with a better fidelity than that for any classical communication protocol.

  9. Mixed-state bipolar I and II depression: time to remission and clinical characteristics.

    Science.gov (United States)

    Shim, In Hee; Woo, Young Sup; Jun, Tae-Youn; Bahk, Won-Myong

    2014-01-01

    We compared the time to achieve remission and the clinical characteristics of patients with bipolar depressive mixed state and those with bipolar depressive non-mixed state. The subjects (N=131) were inpatients diagnosed between 2006 and 2012 with bipolar I or II disorder, depression and were classified into the following three groups: "pure depressive state" (PD, n=70), "sub-threshold mixed state" (SMX, n=38), and "depressive mixed state" (DMX, n=23). Diagnosis of a DMX was in accordance with Benazzi's definition: three or more manic symptoms in a depressive episode. The subjects' charts were retrospectively reviewed to ascertain the time to achieve remission from the index episode and to identify other factors, such as demographic and clinical characteristics, specific manic symptoms, and pharmacological treatment, that may have contributed to remission. The time to achieve remission was significantly longer in the DMX (p=0.022) and SMX (p=0.035) groups than in the PD group. Adjustment for covariates using a Cox proportional hazards model did not change these results. Clinically, subjects with a DMX were more likely to have manic symptoms in the index episode, especially inflated self-esteem and psychomotor agitation than those in the PD. We investigated only inpatients and therefore could not comment on outpatients. These findings showed that sub-syndromal manic symptoms in bipolar depression had different clinical characteristics and a more severe illness course, including a longer time to achieve remission, than did a pure depressive state. © 2013 Elsevier B.V. All rights reserved.

  10. Single-cell analysis of mixed-lineage states leading to a binary cell fate choice.

    Science.gov (United States)

    Olsson, Andre; Venkatasubramanian, Meenakshi; Chaudhri, Viren K; Aronow, Bruce J; Salomonis, Nathan; Singh, Harinder; Grimes, H Leighton

    2016-09-29

    Delineating hierarchical cellular states, including rare intermediates and the networks of regulatory genes that orchestrate cell-type specification, are continuing challenges for developmental biology. Single-cell RNA sequencing is greatly accelerating such research, given its power to provide comprehensive descriptions of genomic states and their presumptive regulators. Haematopoietic multipotential progenitor cells, as well as bipotential intermediates, manifest mixed-lineage patterns of gene expression at a single-cell level. Such mixed-lineage states may reflect the molecular priming of different developmental potentials by co-expressed alternative-lineage determinants, namely transcription factors. Although a bistable gene regulatory network has been proposed to regulate the specification of either neutrophils or macrophages, the nature of the transition states manifested in vivo, and the underlying dynamics of the cell-fate determinants, have remained elusive. Here we use single-cell RNA sequencing coupled with a new analytic tool, iterative clustering and guide-gene selection, and clonogenic assays to delineate hierarchical genomic and regulatory states that culminate in neutrophil or macrophage specification in mice. We show that this analysis captured prevalent mixed-lineage intermediates that manifested concurrent expression of haematopoietic stem cell/progenitor and myeloid progenitor cell genes. It also revealed rare metastable intermediates that had collapsed the haematopoietic stem cell/progenitor gene expression programme, instead expressing low levels of the myeloid determinants, Irf8 and Gfi1 (refs 9, 10, 11, 12, 13). Genetic perturbations and chromatin immunoprecipitation followed by sequencing revealed Irf8 and Gfi1 as key components of counteracting myeloid-gene-regulatory networks. Combined loss of these two determinants 'trapped' the metastable intermediate. We propose that mixed-lineage states are obligatory during cell-fate specification

  11. Continuum-limit scaling of overlap fermions as valence quarks

    Energy Technology Data Exchange (ETDEWEB)

    Cichy, Krzysztof [Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Herdoiza, Gregorio; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2009-10-15

    We present the results of a mixed action approach, employing dynamical twisted mass fermions in the sea sector and overlap valence fermions, with the aim of testing the continuum limit scaling behaviour of physical quantities, taking the pion decay constant as an example. To render the computations practical, we impose for this purpose a fixed finite volume with lattice size L{approx}1.3 fm. We also briefly review the techniques we have used to deal with overlap fermions. (orig.)

  12. Donor/Acceptor Mixed Self-Assembled Monolayers for Realising a Multi-Redox-State Surface.

    Science.gov (United States)

    Casado-Montenegro, Javier; Marchante, Elena; Crivillers, Núria; Rovira, Concepció; Mas-Torrent, Marta

    2016-06-17

    Mixed molecular self-assembled monolayers (SAMs) on gold, based on two types of electroactive molecules, that is, electron-donor (ferrocene) and electron-acceptor (anthraquinone) molecules, are prepared as an approach to realise surfaces exhibiting multiple accessible redox states. The SAMs are investigated in different electrolyte media. The nature of these media has a strong impact on the types of redox processes that take place and on the redox potentials. Under optimised conditions, surfaces with three redox states are achieved. Such states are accessible in a relatively narrow potential window in which the SAMs on gold are stable. This communication elucidates the key challenges in fabricating bicomponent SAMs as electrochemical switches.

  13. Valence and magnetic ordering in intermediate valence compounds: TmSe versus SmB(6).

    Science.gov (United States)

    Derr, J; Knebel, G; Lapertot, G; Salce, B; Méasson, M-A; Flouquet, J

    2006-02-15

    The intermediate valence systems TmSe and SmB(6) have been investigated up to 16 and 18 GPa by ac microcalorimetry with a pressure (p) tuning realized in situ at low temperature. For TmSe, the transition from an antiferromagnetic insulator for p3 GPa), T(N) is found to increase linearly with p. A similar linear p increase of T(N) is observed for the quasitrivalent compound TmS, which is at ambient pressure equivalent to TmSe at p∼7 GPa. In the case of SmB(6) long range magnetism has been detected above p∼8 GPa, i.e. at a pressure slightly higher than the pressure of the insulator to metal transition. However a homogeneous magnetic phase occurs only above 10 GPa. The magnetic and electronic properties are related to the renormalization of the 4f wavefunction either to the divalent or the trivalent configurations. As observed in SmS, long range magnetism in SmB(6) occurs already far below the pressure where a trivalent Sm(3+) state will be reached. It seems possible to describe roughly the physical properties of the intermediate valence equilibrium by assuming formulae for the Kondo lattice temperature depending on the valence configuration. Comparison is also made with the appearance of long range magnetism in cerium and ytterbium heavy fermion compounds.

  14. Transformation of valence states and luminescence of chromium ions in the YAG:Cr, Mg and GGG:Cr, Mg single crystalline films

    Energy Technology Data Exchange (ETDEWEB)

    Zakharko, Ya.M.; Luchechko, A.P. [Faculty of Electronics, Ivan Franko National University of Lviv, 107 Tarnavskogo St., Lviv 79017 (Ukraine); Syvorotka, I.M.; Syvorotka, I.I.; Melnyk, S.S. [Institute for Materials SRC ' ' Carat' ' , 202 Stryjska St., Lviv 79031 (Ukraine); Ubizskii, S.B. [Institute for Materials SRC ' ' Carat' ' , 202 Stryjska St., Lviv 79031 (Ukraine); Institute for Telecommunication, Radioelectronics and Electronic Engineering, Lviv Polytechnic National University, 12 Bandera St., Lviv 79013 (Ukraine)

    2005-01-01

    Peculiarities of absorption spectra and recombination luminescence of Y{sub 3}Al{sub 5}O{sub 12} (YAG) and Cd{sub 3}Ga{sub 5}O{sub 12} (GGG) single crystalline films co-doped with chromium and magnesium have been studied. The change of impurities concentration and annealing of samples in the reducing atmosphere have an influence on absorption in the visible and UV range. Using the results on absorption coefficient measurements in the band of 480 nm and in the absorption bands of Cr{sup 3+} ions, it was determined, that near 50% of the chromium ions located in octahedral sites are in the Cr{sup 4+} state in films with high chromium concentration. The investigation of thermostimulated luminescence confirms the existence of Cr{sup 2+} trap centres in the irradiated films caused by the magnesium dopant. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Eliciting positive, negative and mixed emotional states: A film library for affective scientists.

    Science.gov (United States)

    Samson, Andrea C; Kreibig, Sylvia D; Soderstrom, Blake; Wade, A Ayanna; Gross, James J

    2016-08-01

    We describe the creation of a film library designed for researchers interested in positive (amusing), negative (repulsive), mixed (amusing and repulsive) and neutral emotional states. Three hundred 20- to 33-second film clips videotaped by amateurs were selected from video-hosting websites and screened in laboratory studies by 75 female participants on self-reported amusement and repulsion (Experiments 1 and 2). On the basis of pre-defined cut-off values, 51 positive, 39 negative, 59 mixed and 50 neutral film clips were selected. These film clips were then presented to 411 male and female participants in a large online study to identify film clips that reliably induced the target emotions (Experiment 3). Depending on the goal of the study, researchers may choose positive, negative, mixed or neutral emotional film clips on the basis of Experiments 1 and 2 or Experiment 3 ratings.

  16. Mixed s -sourcery: Building many-body states using bubbles of nothing

    Science.gov (United States)

    Swingle, Brian; McGreevy, John

    2016-10-01

    We recently introduced the idea of s -sourcery [B. Swingle and J. McGreevy, Phys. Rev. B 93, 045127 (2016), 10.1103/PhysRevB.93.045127], a general formalism for building many-body quantum ground states using renormalization-group-inspired quantum circuits. Here we define a generalized notion of s -sourcery that applies to mixed states and study its properties and applicability. For our examples we focus on thermal states of local Hamiltonians. We prove a number of theorems establishing the prevalence of mixed s -source fixed points, giving results for free fermion models, conformal field theories, holographic models, and topological phases. Thermal double states (also called thermofield double states) and the machinery of approximate conditional independence are used heavily in the constructions. For a large class of models we provide an information theoretic argument for the existence of a local Hamiltonian whose ground state is the thermal double state, and in some cases we construct such a Hamiltonian.

  17. VAN DER WAALS MIXING RULES FOR THE REDLICH-KWONG EQUATION OF STATE. APPLICATION FOR SUPERCRITICAL SOLUBILITY MODELING

    OpenAIRE

    Ratnawati Ratnawati

    2012-01-01

    A solid-supercritical fluid system is highly asymmetric in terms of the size and energy differences of the components. The key point in extending a cubic equation of state to such system is on the choice of proper mixing rules. New mixing rules for the Redlich-Kwong equation of state are developed. The developement is based on the statistical-mechanical theory of the van der Waals mixing rules. The Redlich Kwong equation of state with the proposed mixing rules along with the original o...

  18. Voice and Valency in San Luis Potosi Huasteco

    Science.gov (United States)

    Munoz Ledo Yanez, Veronica

    2014-01-01

    This thesis presents an analysis of the system of transitivity, voice and valency alternations in Huasteco of San Luis Potosi (Mayan) within a functional-typological framework. The study is based on spoken discourse and elicited data collected in the municipalities of Aquismon and Tancanhuitz de Santos in the state of San Luis Potosi, Mexico. The…

  19. Electronic structure and characteristics of Fe 3d valence states of Fe(1.01)Se superconductors under pressure probed by x-ray absorption spectroscopy and resonant x-ray emission spectroscopy.

    Science.gov (United States)

    Chen, J M; Haw, S C; Lee, J M; Chen, S A; Lu, K T; Deng, M J; Chen, S W; Ishii, H; Hiraoka, N; Tsuei, K D

    2012-12-28

    The electronic structure and characteristics of Fe 3d valence states of iron-chalcogenide Fe(1.01)Se superconductors under pressure were probed with x-ray absorption spectroscopy and resonant x-ray emission spectroscopy (RXES). The intensity of the pre-edge peak at ~7112.7 eV of the Fe K-edge x-ray absorption spectrum of Fe(1.01)Se decreases for pressure from 0.5 GPa increased to 6.9 GPa. The satellite line Kβ' was reduced in intensity upon applying pressure and became absent for pressure 52 GPa. Fe(1.01)Se shows a small net magnetic moment of Fe(2+), likely arising from strong Fe-Fe spin fluctuations. The 1s3p-RXES spectra of Fe(1.01)Se at pressures 0.5, 6.9, and 52 GPa recorded at the Fe K-edge reveal that unoccupied Fe 3d states exhibit a delocalized character, stemming from hybridization of Fe 3d and 4p orbitals arising from a local distortion around the Fe atom in a tetrahedral site. Application of pressure causes suppression of this on-site Fe 3d-Fe 4p hybridization, and thereby decreases the intensity of the pre-edge feature in the Fe K-edge absorption spectrum of Fe(1.01)Se. Compression enhances spin fluctuations at Fe sites in Fe(1.01)Se and increases the corresponding T(c), through a competition between nearest-neighbor ferromagnetic and next-nearest-neighbor antiferromagnetic superexchange interactions. This result aids our understanding of the physics underlying iron-based superconductors.

  20. Structure induced Yb valence changes in the solid solution Yb(x)Ca(1-x)C2.

    Science.gov (United States)

    Link, Pascal; Glatzel, Pieter; Kvashnina, Kristina; Trots, Dmytro M; Smith, Ronald I; Ruschewitz, Uwe

    2013-06-17

    The solid solution Yb(x)Ca(1-x)C2 (0 ≤ x ≤ 1) was synthesized by reaction of the elements at 1323 K. The crystal structures within this solid solution, as elucidated from synchrotron powder diffraction data, depend on x and exhibit some interesting features that point to a structure dependent valence state of Yb. Compounds with x ≥ 0.75 crystallize in the tetragonal CaC2 type structure (I4/mmm, Z = 2) and obey Vegard's law; for x ≤ 0.75 the monoclinic ThC2 type structure (C2/c, Z = 4) is found, which coexists with the monoclinic CaC2-III type structure (C2/m, Z = 4) for x ≤ 0.25. The monoclinic modifications show a strong deviation from Vegard's law. Their unit cell volumes are remarkably larger than expected for a typical Vegard system. HERFD-XANES spectroscopic investigations reveal that different Yb valence states are responsible for the observed volume anomalies. While all tetragonal compounds contain mixed-valent Yb with ∼75% Yb(3+) (similar to pure YbC2), all monoclinic modifications contain exclusively Yb(2+). Therefore, Yb(x)Ca(1-x)C2 is a very rare example of a Yb containing compound showing a strong structure dependence of the Yb valence state. Moreover, temperature dependent synchrotron powder diffraction, neutron TOF powder diffraction, and HERFD-XANES spectroscopy experiments reveal significant Yb valence changes in some compounds of the Yb(x)Ca(1-x)C2 series that are induced by temperature dependent phase transitions. Transitions from the tetragonal CaC2 type structure to the monoclinic ThC2 or the cubic CaC2-IV type structure (Fm3m, Z = 4) are accompanied by drastic changes of the mean Yb valence from ∼2.70 to 2.0 in compounds with x = 0.75 and x = 0.91. Finally, the determination of lattice strain arising inside the modifications with ordered dumbbells (ThC2 and CaC2 type structures) by DSC measurements corroborated our results concerning the close relationship between crystal structure and Yb valence in the solid solution Yb(x)Ca(1-x

  1. "Plug-and-go" strategy to manipulate streptavidin valencies.

    Science.gov (United States)

    Sun, Xun; Montiel, Daniel; Li, Hao; Yang, Haw

    2014-08-20

    The streptavidin-biotin set is one of the most widely utilized conjugation pairs in biotechnological applications. The tetravalent nature of streptavidin and its homologues, however, tends to result in such undesirable complications as cross-linking or ill-defined stoichiometry. Here, we describe a mutagenesis-free strategy to manipulate the valencies of wild-type streptavidin that only requires commercially available reagents. The basic idea is simple: one obtains the desired streptavidin valency by blocking off unwanted binding sites using ancillary biotin ("plug"); this way, the extraordinary fM-biotin-binding affinity is fully retained for the remaining sites in streptavidin. In the present implementation, the ancillary biotin is attached to an auxiliary separation handle, negatively charged DNA or His-tagged protein, via a photochemically or enzymatically cleavable linker. Mixing streptavidin with the ancillary biotin construct produces a distribution of streptavidin valencies. The subsequent chromatographic separation readily isolates the construct of desired streptavidin valency, and the auxiliary handles are easily removed afterward ("go"). We demonstrate how this "plug-and-go" strategy allows a precise control for the compositions of streptavidin-biotin conjugates at the single-molecule level. This low-entry-barrier protocol could further expand the application scope of the streptavidin technology.

  2. Mixed H2/H∞ State Feedback Attitude Control of Microsatellite Based on Extended LMI Method

    Institute of Scientific and Technical Information of China (English)

    Keke Shi; Chuang Liu; Feng Wang∗; Zhaowei Sun

    2016-01-01

    For the appearance of the additive perturbation of controller gain when the controller parameter has minute adjustment at the initial running stage of system, to avoid the adverse effects, this paper investigates the mixed H2/H∞ state feedback attitude control problem of microsatellite based on extended LMI method. Firstly, the microsatellite attitude control system is established and transformed into corresponding state space form. Then, without the equivalence restriction of the two Lyapunov variables of H2 and H∞ performance, this paper introduces additional variables to design the mixed H2/H∞ control method based on LMI which can also reduce the conservatives. Finally, numerical simulations are analyzed to show that the proposed method can make the satellite stable within 20 s whether there is additive perturbation of the controller gain or not. The comparative analysis of the simulation results between extended LMI method and traditional LMI method also demonstrates the effectiveness and feasibility of the proposed method in this paper.

  3. Morphology and mixing state of atmospheric particles: Links to optical properties and cloud processing

    Science.gov (United States)

    China, Swarup

    Atmospheric particles are ubiquitous in Earth's atmosphere and impact the environment and the climate while affecting human health and Earth's radiation balance, and degrading visibility. Atmospheric particles directly affect our planet's radiation budget by scattering and absorbing solar radiation, and indirectly by interacting with clouds. Single particle morphology (shape, size and internal structure) and mixing state (coating by organic and inorganic material) can significantly influence the particle optical properties as well as various microphysical processes, involving cloud-particle interactions and including heterogeneous ice nucleation and water uptake. Conversely, aerosol cloud processing can affect the morphology and mixing of the particles. For example, fresh soot has typically an open fractal-like structure, but aging and cloud processing can restructure soot into more compacted shapes, with different optical and ice nucleation properties. During my graduate research, I used an array of electron microscopy and image analysis tools to study morphology and mixing state of a large number of individual particles collected during several field and laboratory studies. To this end, I investigated various types of particles such as tar balls (spherical carbonaceous particles emitted during biomass burning) and dust particles, but with a special emphasis on soot particles. In addition, I used the Stony Brook ice nucleation cell facility to investigate heterogeneous ice nucleation and water uptake by long-range transported particles collected at the Pico Mountain Observatory, in the Archipelago of the Azores. Finally, I used ice nucleation data from the SAAS (Soot Aerosol Aging Study) chamber study at the Pacific Northwest National Laboratory to understand the effects that ice nucleation and supercooled water processing has on the morphology of residual soot particles. Some highlights of our findings and implications are discussed next. We found that the

  4. Seebeck effect in the mixed state of high- T sub c superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Huebener, R.P.; Ustinov, A.V. (Physikalisches Institut, Lehrstuhl Experimentalphysik II, Universitat Tubingen, D-7400 Tubingen (Federal Republic of Germany)); Kaplunenko, V.K. (Institute of Radio Engineering and Electronics, Academy of Sciences of the Union of Soviet Socialist Republics, Moscow (U.S.S.R))

    1990-09-01

    The recent experimental observation of a pronounced Seebeck effect in the mixed state of high-{Tc} superconductors is explained by a model based on the counterflow of a quasiparticle current and a supercurrent in the presence of a temperature gradient. The relatively large magnitude of this effect is due to the negligible amount of flux pinning above the irreversibility line in high-{Tc} superconductors.

  5. Quantum-enhanced protocols with mixed states using cold atoms in dipole traps

    Science.gov (United States)

    Krzyzanowska, K.; Copley-May, M.; Romain, R.; MacCormick, C.; Bergamini, S.

    2017-01-01

    We discuss the use of cold atoms in dipole traps to demonstrate experimentally a particular class of protocols for computation and metrology based on mixed states. Modelling of the system shows that, for a specific class of problems (tracing, phase estimation), a quantum advantage can be achieved over classical algorithms for very realistic conditions and strong decoherence. We discuss the results of the models and the experimental implementation.

  6. Aerosol mixing state, hygroscopic growth and cloud activation efficiency during MIRAGE 2006

    Directory of Open Access Journals (Sweden)

    S. Lance

    2013-05-01

    Full Text Available Observations of aerosol hygroscopic growth and CCN activation spectra for submicron particles are reported for the T1 ground site outside of Mexico City during the MIRAGE 2006 campaign. κ-Köhler theory is used to evaluate the characteristic hygroscopicity parameter, κ*, for the CCN active aerosol population using both size-resolved HTMDA and size-resolved CCNc measurements. Organic mass fractions (forg are evaluated from size-resolved aerosol mass spectrometer (AMS measurements, from which predictions of the hygroscopicity parameter are compared against κ*. Strong diurnal changes in aerosol water uptake parameters and aerosol composition are observed. We find that new particle formation (NPF events are correlated with an increased κ* and CCN-active fraction during the daytime, with greater impact on smaller particles. During NPF events, the number concentration of 40 nm particles acting as CCN at 0.51% ± 0.06% supersaturation can surpass by more than a factor of two the corresponding concentrations of 100 nm particles. We also find that at 06:00–08:00 LT throughout the campaign, fresh traffic emissions result in substantial changes to the chemical distribution of the aerosol, with on average 65% externally mixed fraction for 40 nm particles and 30% externally mixed fraction for 100 nm particles, whereas at midday nearly all particles of both sizes can be described as "internally mixed". Average activation spectra and growth factor distributions are analyzed for different time periods characterizing the daytime (with and without NPF events, the early morning "rush hour" and the entire campaign. We show that κ* derived from CCNc measurements decreases as a function of size during all time periods, while the CCN-active fraction increases as a function of size. Size-resolved AMS measurements do not predict the observed trend for κ* versus particle size, which can be attributed to unresolved mixing state and the presence of refractory

  7. Effects of excited state mixing on transient absorption spectra in dimers Application to photosynthetic light-harvesting complex II

    CERN Document Server

    Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R

    1999-01-01

    The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...

  8. Multi-symplectic method to analyze the mixed state of Ⅱ-superconductors

    Institute of Scientific and Technical Information of China (English)

    HU WeiPeng; DENG ZiChen

    2008-01-01

    The mixed state of two-band Ⅱ-superconductor is analyzed by the multi-symplectic method.As to the Ginzburg-Landau equation depending on time that describes the mixed state of two-band Ⅱ-superconductor,the multi-symplectic formulations with several conservation laws:a multi-symplectic conservation law,an energy con-servation law,as well as a momentum conservation law,are presented firstly; then an eighteen points scheme is constructed to simulate the multi-symplectic partial differential equations (PDEs) that are derived from the Ginzburg-Landau equation; finally,based on the simulation results,the volt-ampere characteristic curves are obtained,as well as the relationships between the temperature and resistivity of a suppositional two-band Ⅱ-superconductor model under different magnetic intensi-ties.From the results of the numerical experiments,it is concluded that the notable property of the mixed state of the two-band Ⅱ-superconductor is that:The trans-formation temperature decreases and the resistivity ρ increases rapidly with the increase of the magnetic intensity B.In addition,the simulation results show that the multi-symplectic method has two remarkable advantages:high accuracy and excellent long-time numerical behavior.

  9. Multi-symplectic method to analyze the mixed state of Ⅱ-superconductors

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The mixed state of two-band II-superconductor is analyzed by the multi-symplectic method. As to the Ginzburg-Landau equation depending on time that describes the mixed state of two-band II-superconductor, the multi-symplectic formulations with several conservation laws: a multi-symplectic conservation law, an energy con- servation law, as well as a momentum conservation law, are presented firstly; then an eighteen points scheme is constructed to simulate the multi-symplectic partial differential equations (PDEs) that are derived from the Ginzburg-Landau equation; finally, based on the simulation results, the volt-ampere characteristic curves are obtained, as well as the relationships between the temperature and resistivity of a suppositional two-band II-superconductor model under different magnetic intensi- ties. From the results of the numerical experiments, it is concluded that the notable property of the mixed state of the two-band II-superconductor is that: The trans- formation temperature decreases and the resistivity ρ increases rapidly with the increase of the magnetic intensity B. In addition, the simulation results show that the multi-symplectic method has two remarkable advantages: high accuracy and excellent long-time numerical behavior.

  10. Characterising the influence of atmospheric mixing state on Urban Heat Island Intensity using Radon-222

    Science.gov (United States)

    Chambers, Scott D.; Podstawczyńska, Agnieszka; Williams, Alastair G.; Pawlak, Włodzimierz

    2016-12-01

    Characterisation of the effects of varying atmospheric mixing states (stability) in urban climate studies has historically been hampered by problems associated with the complexity of the urban environment, representativity of measurement techniques, and the logistical and financial burdens of maintaining multiple long-term comprehensive measurement sites. These shortcomings, together with a lack of a consistent measurement approach, have limited our ability to understand the physical processes contributing to the urban heat island effect. In this study, we analyse 4 years of continuous hourly near-surface meteorological and atmospheric radon data from an urban-rural site pair in central Poland. A recently-developed radon-based stability classification technique, previously developed for urban pollution characterisation, is employed to characterise the Urban Heat Island Intensity (UHII) and other climatic factors over the full diurnal cycle by season and atmospheric mixing state. By characterising the UHII over a range of atmospheric mixing states in a statistically robust way, this technique provides an effective tool for assessing the efficacy of mitigation measures for urban climate effects in a consistent way over timescales of years to decades. The consistency of approach, ease of application, and unprecedented clarity of findings, provide a strong argument for atmospheric radon observations to be included as part of the 'standard measurement suite' for urban climate monitoring networks for non-coastal cities.

  11. Universal three-body bound states in mixed dimensions beyond the Efimov paradigm

    Science.gov (United States)

    Zhang, Pengfei; Yu, Zhenhua

    2017-09-01

    The Efimov effect was first predicted for three particles interacting at an s -wave resonance in three dimensions. A subsequent study showed that the same effect can be realized by considering two-body and three-body interactions in mixed dimensions. In this work, we consider the three-body problem of two bosonic A atoms interacting with another single B atom in mixed dimensions: The A atoms are confined in a space of dimension dA and the B atom in a space of dimension dB, and there is an interspecies s -wave interaction in a dint-codimensional space accessible to both species. We find that when the s -wave interaction is tuned on resonance, there emerge an infinite series of universal three-body bound states for {dA,dB,dint} ={2 ,2 ,0 } and {2 ,3 ,1 } . Going beyond the Efimov paradigm, the binding energies of these states follow the scaling ln| En|˜-s(n π -θ ) 2/4 , with the scaling factor s being unity for the former case and √{mB(2 mA+mB) }/(mA+mB) for the latter. We discuss the possibility of realizing our mixed-dimensional systems in a cold-atom experiment and how the effects of these universal three-body bound states may be detected.

  12. Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

    OpenAIRE

    Adams, S.; R.P. Rao

    2010-01-01

    Empirical bond length - bond valence relations provide insight into the link between structure of and ion transport in solid electrolytes. Building on our earlier systematic adjustment of bond valence (BV) parameters to the bond softness, here we discuss how the squared BV mismatch can be linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy pathways in ion conducting solid or mixed conductors either by an energy landscape approach...

  13. Complete and Partial Separability Conditions of Mixed State for a Quantum Network of Any Nodes

    Institute of Scientific and Technical Information of China (English)

    QIANShang-Wu; GUZhi-Yu

    2004-01-01

    By using the block division method in matrix calculus, this article successfully calculate the expectation values of the generating operators and the correlation tensors for quantum network of any nodes. Thence, by means of the criterion of entanglement in terms of the covariance correlation tensor in quantum network theory, this article discusses the complete and partial separability conditions of the mixed quantum state for a quantum network of any nodes and judge the separability of a quantum state in the general case of any nodes for two examples.

  14. Hierarchical fractal Weyl laws for chaotic resonance states in open mixed systems.

    Science.gov (United States)

    Körber, M J; Michler, M; Bäcker, A; Ketzmerick, R

    2013-09-13

    In open chaotic systems the number of long-lived resonance states obeys a fractal Weyl law, which depends on the fractal dimension of the chaotic saddle. We study the generic case of a mixed phase space with regular and chaotic dynamics. We find a hierarchy of fractal Weyl laws, one for each region of the hierarchical decomposition of the chaotic phase-space component. This is based on our observation of hierarchical resonance states localizing on these regions. Numerically this is verified for the standard map and a hierarchical model system.

  15. An experimental observation of geometric phases for mixed states using NMR interferometry

    CERN Document Server

    Du, J; Shi, M; Kwek, L C; Pan, J W; Oh, C H; Ekert, A K; Oi, D K L; Ericsson, M; Du, Jiangfeng; Zou, Ping; Shi, Mingjun; Kwek, Leong Chuan; Pan, Jian-Wei; Oh, Choo Hiap; Ekert, Artur; Oi, Daniel K. L.; Ericsson, Marie

    2003-01-01

    Examples of geometric phases abound in many areas of physics. They offer both fundamental insights into many physical phenomena and lead to interesting practical implementations. One of them, as indicated recently, might be an inherently fault-tolerant quantum computation. This, however, requires to deal with geometric phases in the presence of noise and interactions between different physical subsystems. Despite the wealth of literature on the subject of geometric phases very little is known about this very important case. Here we report the first experimental study of geometric phases for mixed quantum states. We show how different they are from the well understood, noiseless, pure-state case.

  16. Change of surface critical current in the surface superconductivity and mixed states of superconducting niobium

    Science.gov (United States)

    Aburas, Muhamad; Pautrat, Alain; Bellido, Natalia

    2017-01-01

    A systematic study of irreversible magnetization was performed in bulk niobium after different surface treatments. Starting with smooth surfaces and abrading them, a strong increase of the critical current is observed up to an apparent limiting value. An impressive change of the critical current is also observed in the surface superconductivity (SSC) state, reaching values of the same order of magnitude as in the mixed state. We explain also the observation of strong SSC for magnetic fields perpendicular to large facets in terms of nucleation of superconductivity along bumps of a corrugated surface.

  17. Valence behavior of Eu-ions in intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5}

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek, E-mail: apandey@ameslab.gov [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Mazumdar, Chandan, E-mail: chandan.mazumdar@saha.ac.in [S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Ranganathan, R. [S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Raghavendra Reddy, V.; Gupta, Ajay [UGC-DAE Consortium for Scientific Research, University Campus, Khandawa Road, Indore (India)

    2011-12-15

    We have studied the valence behavior of rare-earth ions, in particular Eu-ions, in a cubic intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} which is a homogeneous solid solution of two mixed-valent compounds CePd{sub 3} and EuPd{sub 3}B. Results of {sup 151}Eu Moessbauer spectroscopic measurements show that two different valence states, i.e., divalent- and trivalent-like states of Eu-ions exist in the compound. The possible reason for the observed heterogeneous valency vis-a-vis the variation in the chemical environment and the number of nearest-neighbor B atoms surrounding the Eu-ions has been discussed. Our results demonstrate that B incorporation in such Eu-based cubic intermetallic compounds leads to a situation where heterogeneous-valence state of Eu-ions is an energetically favorable ground state. - Highlights: > Intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} crystallizes in a single phase. > Eu-ions in Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} are charge-ordered compared to +2.3 valency in Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}. > B incorporation makes charge-ordered state of Eu-ions energetically more favorable. > Nearest-neighbor chemical environment affects the Eu valency.

  18. Metal Ions in Unusual Valency States.

    Science.gov (United States)

    Sellers, Robin M.

    1981-01-01

    Discusses reactivity of metal ions with the primary products of water radiolysis, hyper-reduced metal ions, zero-valent metal ions, unstable divalent ions from the reduction of bivalent ions, hyper-oxidized metal ions, and metal complexes. (CS)

  19. Yangian algebra in the bi-qubit system and mixed light pseudoscalar meson state

    Energy Technology Data Exchange (ETDEWEB)

    Qin, Li-Guo; Tian, Li-Jun; Yang, Guo-Hong [Shanghai University, Department of Physics, Shanghai (China)

    2012-03-15

    The applications of the general and reduced Yangian Y(sl(2)) and Y(su(3)) algebras are discussed in the bi-qubit system and mixed light pseudoscalar meson state. By taking a special constraint, the representation of Y(sl(2)) and Y(su(3)) can be divided into two 2 x 2 and three 3 x 3 blocks diagonal, respectively. The effects of every generator of Y(sl(2)) and Y(su(3)) on entanglement are represented in detail. We find that the general ones are not able to make the initial states disentangled by acting on the initial states; however, the reduced ones are able to make the initial states disentangled. In addition, we show the effects of Y(su(3)) generators on the decay channel and give some possible the decay channels. (orig.)

  20. Black carbon mixing state impacts on cloud microphysical properties: effects of aerosol plume and environmental conditions

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Ping Pui; Riemer, Nicole; West, Matthew

    2016-05-27

    Black carbon (BC) is usually mixed with other aerosol species within individual aerosol particles. This mixture, along with the particles' size and morphology, determines the particles' optical and cloud condensation nuclei properties, and hence black carbon's climate impacts. In this study the particle-resolved aerosol model PartMC-MOSAIC was used to quantify the importance of black carbon mixing state for predicting cloud microphysical quantities. Based on a set of about 100 cloud parcel simulations a process level analysis framework was developed to attribute the response in cloud microphysical properties to changes in the underlying aerosol population ("plume effect") and the cloud parcel cooling rate ("parcel effect"). It shows that the response of cloud droplet number concentration to changes in BC emissions depends on the BC mixing state. When the aerosol population contains mainly aged BC particles an increase in BC emission results in increasing cloud droplet number concentrations ("additive effect"). In contrast, when the aerosol population contains mainly fresh BC particles they act as sinks for condensable gaseous species, resulting in a decrease in cloud droplet number concentration as BC emissions are increased ("competition effect"). Additionally, we quantified the error in cloud microphysical quantities when neglecting the information on BC mixing state, which is often done in aerosol models. The errors ranged from -12% to +45% for the cloud droplet number fraction, from 0% to +1022% for the nucleation-scavenged black carbon (BC) mass fraction, from -12% to +4% for the effective radius, and from -30% to +60% for the relative dispersion.

  1. Ice and liquid partitioning in mid-latitude and artic mixed-phase clouds: how common is the real mixed-phase state

    Science.gov (United States)

    Meyer, Jessica; Krämer, Martina; Afchine, Armin; Gallagher, Martin; Dorsey, James; Brown, Phil; Woolley, Alan; Bierwirth, Eike; Ehrlich, Andre; Wendisch, Manfred; Gehrmann, Martin

    2013-04-01

    The influence of mixed-phase clouds on the radiation budget of the earth is largely unknown. One of the key parameters to determine mixed-phase cloud radiative properties however is the fraction of ice particles and liquid droplets in these clouds. The separate detection of liquid droplets and ice crystals especially in the small cloud particle size range below 50 µm remains challenging though. Here, we present airborne NIXE-CAPS mixed-phase cloud particle measurements observed in mid-latitude and Arctic low-level mixed-phase clouds during the COALESC field campaign in 2011 and the Arctic field campaign VERDI in 2012. NIXE-CAPS (Novel Ice EXpEriment - Cloud and Aerosol Particle Spectrometer, manufactured by DMT) is a cloud particle spectrometer which measures the cloud particle number, size as well as their phase for each cloud particle in the diameter range 0.6 to 945 µm. The common understanding in mixed-phase cloud research is that liquid droplets and ice crystals in the same cloud volume are rather sparse, but instead either liquid droplets or ice crystals are present. However, recently published model studies (e.g. Korolev, A. & Field, P., The effect of dynamics on mixed-phase clouds: Theoretical considerations. J. Atmos. Sci. 65, 66-86, 2008) indicate that a cloud state containing both liquid droplets and ice crystals can be kept up by turbulence. Indeed, our particle by particle analyses of the observed mixed-phase clouds during COALESC and VERDI indicate that the real mixed-phase state is rather common in the atmosphere. The spatial distribution of the mixed-phase ice fraction and the size of the droplets and ice crystals however vary substantially from case to case. The latter parameters seem to be influenced not only by concentration of ice nuclei but also - to a large degree - by cloud dynamics.

  2. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.

    Science.gov (United States)

    Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

    2008-01-28

    The propensity of four representative conformations of 2(')-deoxyadenosine-5(')-monophosphate (5(')-dAMPH) to bind an excess electron has been studied at the B3LYP6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5(')-dAMPH form adiabatically stable anions. The type of an anionic 5(')-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4(')-C5(') bond. The adiabatic electron affinity of the a_south-syn anion is 1.19 eV, while its vertical detachment energy is 1.89 eV. Our results are compared with the photoelectron spectrum (PES) of 5(')-dAMPH(-) measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

  3. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

    Science.gov (United States)

    Isegawa, Miho; Truhlar, Donald G.

    2013-04-01

    Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel

  4. Onsager rule, quantum oscillation frequencies, and the density of states in the mixed-vortex state of cuprates

    Science.gov (United States)

    Wang, Zhiqiang; Chakravarty, Sudip

    2016-05-01

    The Onsager rule determines the relationship between Fermi surface area and frequencies of quantum oscillations in magnetic fields. We show that this rule remains intact to an excellent approximation in the mixed-vortex state of the underdoped cuprates even though the Landau level index n may be fairly low, n ˜10 . The models we consider are fairly general, consisting of a variety of density wave states combined with d -wave superconductivity within a mean field theory. Vortices are introduced as quenched disorder and averaged over many realizations, which can be considered as snapshots of a vortex liquid state. We also show that the oscillations ride on top of a field independent density of states ρ (B ) for higher fields. This feature appears to be consistent with recent specific heat measurements [C. Marcenat et al., Nature Communications 6, 7927 (2015), 10.1038/ncomms8927]. The experimental data do not go to low fields at the lowest temperature 3 K. Thus, we cannot compare the density of state for the entire field range. Of course, the high temperature data are linear in the field at lower fields, as they should be, but our theory is only valid at very low temperatures, ideally at zero temperature. At lower fields and zero temperature we model the system as an ordered vortex lattice, and show that its density of states follows a dependence ρ (B ) ∝√{B } in agreement with the semiclassical results [JETP Lett 58, 469 (1993)].

  5. Black carbon aerosol mixing state, organic aerosols and aerosol optical properties over the UK

    Science.gov (United States)

    McMeeking, G. R.; Morgan, W. T.; Flynn, M.; Highwood, E. J.; Turnbull, K.; Haywood, J.; Coe, H.

    2011-05-01

    Black carbon (BC) aerosols absorb sunlight thereby leading to a positive radiative forcing and a warming of climate and can also impact human health through their impact on the respiratory system. The state of mixing of BC with other aerosol species, particularly the degree of internal/external mixing, has been highlighted as a major uncertainty in assessing its radiative forcing and hence its climate impact, but few in situ observations of mixing state exist. We present airborne single particle soot photometer (SP2) measurements of refractory BC (rBC) mass concentrations and mixing state coupled with aerosol composition and optical properties measured in urban plumes and regional pollution over the UK. All data were obtained using instrumentation flown on the UK's BAe-146-301 large Atmospheric Research Aircraft (ARA) operated by the Facility for Airborne Atmospheric Measurements (FAAM). We measured sub-micron aerosol composition using an aerosol mass spectrometer (AMS) and used positive matrix factorization to separate hydrocarbon-like (HOA) and oxygenated organic aerosols (OOA). We found a higher number fraction of thickly coated rBC particles in air masses with large OOA relative to HOA, higher ozone-to-nitrogen oxides (NOx) ratios and large concentrations of total sub-micron aerosol mass relative to rBC mass concentrations. The more ozone- and OOA-rich air masses were associated with transport from continental Europe, while plumes from UK cities had higher HOA and NOx and fewer thickly coated rBC particles. We did not observe any significant change in the rBC mass absorption efficiency calculated from rBC mass and light absorption coefficients measured by a particle soot absorption photometer despite observing significant changes in aerosol composition and rBC mixing state. The contributions of light scattering and absorption to total extinction (quantified by the single scattering albedo; SSA) did change for different air masses, with lower SSA observed in

  6. Black carbon aerosol mixing state, organic aerosols and aerosol optical properties over the United Kingdom

    Science.gov (United States)

    McMeeking, G. R.; Morgan, W. T.; Flynn, M.; Highwood, E. J.; Turnbull, K.; Haywood, J.; Coe, H.

    2011-09-01

    Black carbon (BC) aerosols absorb sunlight thereby leading to a positive radiative forcing and a warming of climate and can also impact human health through their impact on the respiratory system. The state of mixing of BC with other aerosol species, particularly the degree of internal/external mixing, has been highlighted as a major uncertainty in assessing its radiative forcing and hence its climate impact, but few in situ observations of mixing state exist. We present airborne single particle soot photometer (SP2) measurements of refractory BC (rBC) mass concentrations and mixing state coupled with aerosol composition and optical properties measured in urban plumes and regional pollution over the United Kingdom. All data were obtained using instrumentation flown on the UK's BAe-146-301 large Atmospheric Research Aircraft (ARA) operated by the Facility for Airborne Atmospheric Measurements (FAAM). We measured sub-micron aerosol composition using an aerosol mass spectrometer (AMS) and used positive matrix factorization to separate hydrocarbon-like (HOA) and oxygenated organic aerosols (OOA). We found a higher number fraction of thickly coated rBC particles in air masses with large OOA relative to HOA, higher ozone-to-nitrogen oxides (NOx) ratios and large concentrations of total sub-micron aerosol mass relative to rBC mass concentrations. The more ozone- and OOA-rich air masses were associated with transport from continental Europe, while plumes from UK cities had higher HOA and NOx and fewer thickly coated rBC particles. We did not observe any significant change in the rBC mass absorption efficiency calculated from rBC mass and light absorption coefficients measured by a particle soot absorption photometer despite observing significant changes in aerosol composition and rBC mixing state. The contributions of light scattering and absorption to total extinction (quantified by the single scattering albedo; SSA) did change for different air masses, with lower SSA

  7. Black carbon aerosol mixing state, organic aerosols and aerosol optical properties over the United Kingdom

    Directory of Open Access Journals (Sweden)

    G. R. McMeeking

    2011-09-01

    Full Text Available Black carbon (BC aerosols absorb sunlight thereby leading to a positive radiative forcing and a warming of climate and can also impact human health through their impact on the respiratory system. The state of mixing of BC with other aerosol species, particularly the degree of internal/external mixing, has been highlighted as a major uncertainty in assessing its radiative forcing and hence its climate impact, but few in situ observations of mixing state exist. We present airborne single particle soot photometer (SP2 measurements of refractory BC (rBC mass concentrations and mixing state coupled with aerosol composition and optical properties measured in urban plumes and regional pollution over the United Kingdom. All data were obtained using instrumentation flown on the UK's BAe-146-301 large Atmospheric Research Aircraft (ARA operated by the Facility for Airborne Atmospheric Measurements (FAAM. We measured sub-micron aerosol composition using an aerosol mass spectrometer (AMS and used positive matrix factorization to separate hydrocarbon-like (HOA and oxygenated organic aerosols (OOA. We found a higher number fraction of thickly coated rBC particles in air masses with large OOA relative to HOA, higher ozone-to-nitrogen oxides (NOx ratios and large concentrations of total sub-micron aerosol mass relative to rBC mass concentrations. The more ozone- and OOA-rich air masses were associated with transport from continental Europe, while plumes from UK cities had higher HOA and NOx and fewer thickly coated rBC particles. We did not observe any significant change in the rBC mass absorption efficiency calculated from rBC mass and light absorption coefficients measured by a particle soot absorption photometer despite observing significant changes in aerosol composition and rBC mixing state. The contributions of light scattering and absorption to total extinction (quantified by the single scattering albedo; SSA did change for

  8. In-Medium Pion Valence Distribution Amplitude

    CERN Document Server

    Tsushima, K

    2016-01-01

    After a brief review of the quark-based model for nuclear matter, and some pion properties in medium presented in our previous works, we report new results for the pion valence wave function as well as the valence distribution amplitude in medium, which are presented in our recent article. We find that both the in-medium pion valence distribution and the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  9. In-Medium Pion Valence Distribution Amplitude

    Science.gov (United States)

    Tsushima, K.; de Melo, J. P. B. C.

    2017-03-01

    After a brief review of the quark-based model for nuclear matter, and some pion properties in medium presented in our previous works, we report new results for the pion valence wave function as well as the valence distribution amplitude in medium, which are presented in our recent article. We find that both the in-medium pion valence distribution and the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  10. Configuration of the valence neutrons of 17B

    Institute of Scientific and Technical Information of China (English)

    WANG Meng; MAO Rui-Shi; ZHANG Hong-Bin; ZHAO Tie-Cheng; XU Zhi-Guo; WANG Yue; CHEN Ruo-Fu; HUANG Tian-Heng; GAO Hui; JIA Fei; FU Fen; HU Zheng-Guo; GAO Qi; HAN Jian-Long; ZHANG Xue-Heng; ZHENG Chuan; YU Yu-Hong; FAN Rui-Rui; LI Bo; GUO Zhong-Yan; XU Hu-Shan; SUN Zhi-Yu; WANG Jian-Song; XIAO Guo-Qing; ZHAN Wen-Long; ZHANG Xue-Ying; LI Chen

    2008-01-01

    The reaction cross section of 17B on 12C target at (43.7±2.4) MeV/u has been measured at the Radioactive Ion Beam Line in Lanzhou (RIBLL). The root-mean-square matter radius (Rrms) was deduced to be (2.92±0.10) fm, while the Rrms of the core and the valence neutron distribution are 2.28 fm and 5.98 fm respectively. Assuming a "core plus 2n" structure in 17B, the mixed configuration of (2s1/2) and (1d5/2) of the valence neutrons is studied and the s-wave spectroscopic factor is found to be (80±21)%.

  11. Description of mixed symmetry states in 96Ru using IBM-2

    Science.gov (United States)

    Zhang, DaLi; Mu, ChengFu

    2017-04-01

    We have investigated the properties of low-lying states in 96Ru within the framework of the neutron-proton interacting boson model (IBM-2), with special attention paid to the characteristics of the mixed symmetry states. By considering the relative energy of d proton boson to be different from that of neutron boson, the level energies and M1, E2 transition strengths have been calculated. The IBM-2 calculation is consistent with the experimental data of 96Ru both quantitatively and qualitatively. Particularly, the strong M1 transition between the 42 + and 41 + states has been reproduced nicely. The calculated results show that the M1 transition strength of B( M1; 42 + → 41 +) in 96Ru can be described successfully by the IBM-2.

  12. Distillation Protocols for Mixed States of Multilevel Qubits and the Quantum Renormalization Group

    CERN Document Server

    Martín-Delgado, M A

    2003-01-01

    We study several properties of distillation protocols to purify multilevel qubit states (qudits) when applied to a certain family of initial mixed bipartite states. We find that it is possible to use qudits states to increase the stability region obtained with the flow equations to distill qubits. In particular, for qutrits we get the phase diagram of the distillation process with a rich structure of fixed points. We investigate the large-$D$ limit of qudits protocols and find an analytical solution in the continuum limit. The general solution of the distillation recursion relations is presented in an appendix. We stress the notion of weight amplification for distillation protocols as opposed to the quantum amplitude amplification that appears in the Grover algorithm. Likewise, we investigate the relations between quantum distillation and quantum renormalization processes.

  13. Multipartite quantum and classical correlations in symmetric n-qubit mixed states

    Science.gov (United States)

    Giorgi, Gian Luca; Campbell, Steve

    2016-11-01

    We discuss how to calculate genuine multipartite quantum and classical correlations in symmetric, spatially invariant, mixed n-qubit density matrices. We show that the existence of symmetries greatly reduces the amount of free parameters to be optimized in order to find the optimal measurement that minimizes the conditional entropy in the discord calculation. We apply this approach to the states exhibited dynamically during a thermodynamic protocol to extract maximum work. We also apply the symmetry criterion to a wide class of physically relevant cases of spatially homogeneous noise over multipartite entangled states. Exploiting symmetries we are able to calculate the non-local and genuine quantum features of these states and note some interesting properties.

  14. Description of mixed symmetry states in 96Ru using IBM-2

    Science.gov (United States)

    Zhang, DaLi; Mu, ChengFu

    2017-04-01

    We have investigated the properties of low-lying states in 96Ru within the framework of the neutron-proton interacting boson model (IBM-2), with special attention paid to the characteristics of the mixed symmetry states. By considering the relative energy of d proton boson to be different from that of neutron boson, the level energies and M1, E2 transition strengths have been calculated. The IBM-2 calculation is consistent with the experimental data of 96Ru both quantitatively and qualitatively. Particularly, the strong M1 transition between the 42 + and 41 + states has been reproduced nicely. The calculated results show that the M1 transition strength of B( M1; 42 + → 41 +) in 96Ru can be described successfully by the IBM-2.

  15. Heisenberg-limited metrology with a squeezed vacuum state, three-mode mixing and information recycling

    CERN Document Server

    Tonekaboni, Behnam; Szigeti, Stuart S

    2015-01-01

    We have previously shown that quantum-enhanced atom interferometry can be achieved by mapping the quantum state of squeezed optical vacuum to one of the atomic inputs via a beamsplitter-like process [Phys.~Rev.~A \\textbf{90}, 063630 (2014)]. Here we ask the question: is a better phase sensitivity possible if the quantum state transfer (QST) is described by a three-mode-mixing model, rather than a beamsplitter? The answer is yes, but only if the portion of the optical state not transferred to the atoms is incorporated via information recycling. Surprisingly, our scheme gives a better sensitivity for lower QST efficiencies, and with a sufficiently large degree of squeezing can attain near-Heisenberg-limited sensitivities for arbitrarily small QST efficiencies. Furthermore, we use the quantum Fisher information to demonstrate the near-optimality of our scheme.

  16. A TWO-STATE MIXED HIDDEN MARKOV MODEL FOR RISKY TEENAGE DRIVING BEHAVIOR

    Science.gov (United States)

    Jackson, John C.; Albert, Paul S.; Zhang, Zhiwei

    2016-01-01

    This paper proposes a joint model for longitudinal binary and count outcomes. We apply the model to a unique longitudinal study of teen driving where risky driving behavior and the occurrence of crashes or near crashes are measured prospectively over the first 18 months of licensure. Of scientific interest is relating the two processes and predicting crash and near crash outcomes. We propose a two-state mixed hidden Markov model whereby the hidden state characterizes the mean for the joint longitudinal crash/near crash outcomes and elevated g-force events which are a proxy for risky driving. Heterogeneity is introduced in both the conditional model for the count outcomes and the hidden process using a shared random effect. An estimation procedure is presented using the forward–backward algorithm along with adaptive Gaussian quadrature to perform numerical integration. The estimation procedure readily yields hidden state probabilities as well as providing for a broad class of predictors.

  17. Hydrothermal Synthesis and Structure of a Mixed-valence Polyoxotungstate Decorated by Copper(I) Coordination Group, [Cu(en)2H2O]2[{Cu(en)2}HPW12O40]·2H2O

    Institute of Scientific and Technical Information of China (English)

    LI Zhen; LIN Bi-Zhou; HAN Guo-Hua; GENG Feng; LIU Pei-De

    2005-01-01

    A complex [Cu(en)2H2O]2[{Cu(en)2}HPW12O40]·2H2O (C12H57Cu3N12O44PW12, Mr = 3501.49) has been synthesized under hydrothermal conditions and its crystal structure was determined by X-ray diffraction.It crystallizes in the orthorhombic system, space group Pbca with a = 21.680(4), b = 20.680(4), c = 26.120(5) (A), V = 11711(4) (A)3, Dc = 3.972 g/cm3, Z = 8, μ(MoKa) = 24.661 mm-1, F(000) = 12440, the final R = 0.0527 and wR = 0.1416 for 11527 observed reflec- tions with I > 2σ(I).The crystal structure is composed of [{Cu(en)2}HPW12O40]2- anions, discrete [Cu(en)2H2O]+ complex cations and crystal water molecules, which are held together into a three- dimensional network through hydrogen-bonding interactions.The anionic [{Cu(en)2}HPW12O40]2- is formed by the mixed valance {HPWVI11WVO40}3- Keggin unit covalently linked by a {Cu(en)2}+ group.

  18. Mixing State and Optical Properties of Biomass Burning Aerosol during the SAMBBA 2012 Campaign

    Science.gov (United States)

    Brooke, Jennifer; Brooks, Barbara; McQuaid, Jim; Osborne, Simon

    2013-04-01

    Emissions of black carbon are a global phenomenon associated with combustion activities with an estimated 40 % of global emissions from biomass burning. These emissions are typically dominated in regional hotspots, such as along the edges of the Amazon Basin, and contribute to the regional air quality and have associated health impacts as well as the global climatic impacts of this major source of black carbon as well as other radiatively active species. New airborne measurements will be presented of biomass burning emissions across the Amazon region from the South AMerican Biomass Burning Analysis (SAMBBA) campaign based at Porto Vehlo, Rondônia, Brazil in September 2012. This airborne campaign aboard the FAAM BAe-146 coincided with the seasonal peak in South American biomass burning emissions, which make up the most dominant source of atmospheric pollutants in the region at this time. SAMBBA included dedicated flights involving in-situ measurements and remote sensing of single plume studies through to multi-plume sampling of smouldering and flaming vegetation fires, regional haze sampling, and measurements of biogenic aerosol and gases across Amazonas. This presentation summarises early findings from the SAMBBA aircraft observations focusing on the relationship between biomass burning aerosol properties; size distributions, aerosol mixing state and optical properties from a suite of instruments onboard the FAAM BAe-146. The interplay of these properties influences the regional radiative balance impacting on weather and climate. The Leeds airborne VACC (Volatile Aerosol Concentration and Composition) instrument is designed to investigate the volatility properties of different aerosol species in order to determine aerosol composition; furthermore it can be used to infer the mixing state of the aerosol. Size distributions measured with the volatility system will be compared with ambient size distribution measurements this allows information on organic coating

  19. Analytic Solution for In-Plane Valence Subbands of Strained SiGe Superlattice

    Institute of Scientific and Technical Information of China (English)

    LU Yan-Wu(吕燕伍); SUN Gregory

    2003-01-01

    Effective mass theory is used to calculate the in-plane valence subbands of strained SiGe superlattice within the 6 × 6 Luttinger model and under a correct boundary condition. The envelope wavefunctions are given analytically as a linear combination of bulk wavefunctions. The boundary conditions imposed on the envelope functions yield a 24 × 24 matrix, and from the zeros of its determinant the in-plane energy dispersion E is obtained as a function of in-plane wavevector kⅡ. We discuss the mixing among the heavy-hole, light-hole and spin-split-off states at finite kⅡ and the dependence of the dispersion on the spin-split-off band and strain.

  20. Metal-insulator transition of valence-controlled VO2 thin film prepared by RF magnetron sputtering using oxygen radical

    Science.gov (United States)

    Suetsugu, Takaaki; Shimazu, Yuichi; Tsuchiya, Takashi; Kobayashi, Masaki; Minohara, Makoto; Sakai, Enju; Horiba, Koji; Kumigashira, Hiroshi; Higuchi, Tohru

    2016-06-01

    We have prepared b-axis-oriented VO2 thin films by RF magnetron sputtering using oxygen radicals as the reactive gas. The VO2 thin films consist of a mixed-valence V3+/V4+ state formed by oxygen vacancies. The V3+ ratio strongly depends on the film thickness and the oxygen partial pressure of the radical gun during deposition. The lattice constant of the b-axis increases and the metal-insulator transition (MIT) temperature decreases with decreasing V3+ ratio, although the VO2 thin films with a high V3+ ratio of 42% do not exhibit MIT. The bandwidths and spectral weights of V 3d a1g and \\text{e}\\text{g}σ bands at around the Fermi level, which correspond to the insulating phase at 300 K, are smaller in the VO2 thin films with a low V3+ ratio. These results indicate that the control of the mixed-valence V3+/V4+ state is important for the MIT of b-axis-oriented VO2 thin films.

  1. Highlighting short-lived excited electronic states with pump-degenerate-four-wave-mixing.

    Science.gov (United States)

    Marek, Marie S; Buckup, Tiago; Southall, June; Cogdell, Richard J; Motzkus, Marcus

    2013-08-21

    Detection of short-lived transient species is a major challenge in femtosecond spectroscopy, especially when third-order techniques like transient absorption are used. Higher order methods employ additional interactions between light and matter to highlight such transient species. In this work we address numerically and experimentally the detection of ultrafast species with pump-Degenerate Four Wave Mixing (pump-DFWM). In this respect, conclusive identification of ultrafast species requires the proper determination of time-zero between all four laser pulses (pump pulse and the DFWM sequence). This is addressed here under the light of experimental parameters as well as molecular properties: The role of pulse durations, amount of pulse chirp as well as excited state life time is investigated by measuring a row of natural pigments differing mainly in the number of conjugated double bonds (N = 9 to 13). A comparison of the different signals reveals a strikingly unusual behavior of spheroidene (N = 10). Complete analysis of the pump-DFWM signal illustrates the power of the method and clearly assigns the uniqueness of spheroidene to a mixing of the initially excited state with a dark excited electronic state.

  2. Valence bond phases in S = 1/2 Kane-Mele-Heisenberg model.

    Science.gov (United States)

    Zare, Mohammad H; Mosadeq, Hamid; Shahbazi, Farhad; Jafari, S A

    2014-11-12

    The phase diagram of the Kane-Mele-Heisenberg model in a classical limit [47] contains disordered regions in the coupling space, as the result of competition between different terms in the Hamiltonian, leading to frustration in finding a unique ground state. In this work we explore the nature of these phases in the quantum limit, for a S = 1/2. Employing exact diagonalization in Sz and nearest neighbour valence bond bases, and bond and plaquette valence bond mean field theories, we show that the disordered regions are divided into ordered quantum states in the form of plaquette valence bond crystals and staggered dimerized phases.

  3. Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers.

    Science.gov (United States)

    Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F; Dougherty, Daniel B; Shultz, David; Nardelli, Marco Buongiorno

    2012-11-01

    Using first principles calculations, we predict a complex multifunctional behavior in cobalt bis(dioxolene) valence tautomeric compounds. Molecular spin-state switching is shown to dramatically alter electronic properties and corresponding transport properties. This spin state dependence has been demonstrated for technologically relevant coordination polymers of valence tautomers as well as for novel conjugated polymers with valence tautomeric functionalization. As a result, these materials are proposed as promising candidates for spintronic devices that can couple magnetic bistability with novel electrical and spin conduction properties. Our findings pave the way to the fundamental understanding and future design of active multifunctional organic materials for spintronics applications.

  4. Rate sensitivity of mixed mode interface toughness of dissimilar metallic materials: Studied at steady state

    DEFF Research Database (Denmark)

    Nielsen, Kim Lau; Niordson, Christian Frithiof

    2012-01-01

    the SSV model [Suo, Z., Shih, C., Varias, A., 1993. A theory for cleavage cracking in the presence of plastic flow. Acta Metall. Mater. 41, 1551–1557] embedded in a steady state finite element formulation, here assuming plane strain conditions and small-scale yielding. Results are presented for a wide...... of the macroscopic fracture toughness under mixed Mode I/II loading. Moreover, special cases of joined similar rate dependent materials, as well as dissimilar materials where one substrate remains either elastic or approaches the rate independent limit is also included. The numerical analysis is carried out using...

  5. The Quantum Mixed-Spin Heme State of Barley Peroxidase: A Paradigm for Class III Peroxidases

    Energy Technology Data Exchange (ETDEWEB)

    Howes, B.D.; Ma, J.; Marzocchi, M.P.; Schiodt, C.B.; Shelnutt, J.A.; Smulevich, G.; Welinder, K.G.; Zhang, J.

    1999-03-23

    Electronic absorption and resonance Raman (RR) spectra of the ferric form of barley grain peroxidase (BP 1) at various pH values both at room temperature and 20 K are . reported, together with EPR spectra at 10 K. The ferrous forms and the ferric complex with fluoride have also been studied. A quantum mechanically mixed-spin (QS) state has been identified. The QS heme species co-exists with 6- and 5-cHS heroes; the relative populations of these three spin states are found to be dependent on pH and temperature. However, the QS species remains in all cases the dominant heme spin species. Barley peroxidase appears to be further characterized by a splitting of the two vinyl stretching modes, indicating that the vinyl groups are differently conjugated with the porphyrin. An analysis of the presently available spectroscopic data for proteins from all three peroxidase classes suggests that the simultaneous occurrence of the QS heme state as well as the splitting of the two vinyl stretching modes is confined to class III enzymes. The former point is discussed in terms of the possible influences of heme deformations on heme spin state. It is found that moderate saddling alone is probably not enough to cause the QS state, although some saddling maybe necessary for the QS state.

  6. Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2

    Science.gov (United States)

    Hida, Kazuo

    2014-11-01

    The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.

  7. Development and Application of New Solid-State Models for Low-Energy Vibrations, Lattice Defects, Entropies of Mixing, and Magnetic Properties

    Science.gov (United States)

    Schliesser, Jacob M.

    Low-temperature heat capacity data contain information on the physical properties of materials, and new models continue to be developed to aid in the analysis and interpretation of heat capacity data into physically meaningful properties. This work presents the development of two such models and their application to real material systems. Equations describing low-energy vibrational modes with a gap in the density of states (DOS) have been derived and tested on several material systems with known gaps in the DOS, and the origins of such gaps in the DOS are presented. Lattice vacancies have been shown to produce a two-level system that can be modeled with a sum of low-energy Schottky anomalies that produce an overall linear dependence on temperature in the low-temperature heat capacity data. These two models for gaps in the vibrational DOS and the relationship between a linear heat capacity and lattice vacancies and many well-known models have been applied to several systems of materials to test their validity and applicability as well as provide greater information on the systems themselves. A series of bulk and nanoscale Mn-Fe and Co-Fe spinel solid solutions were analyzed using the entropies derived from heat capacity data, and excess entropies of mixing were determined. These entropies show that changes in valence, cation distribution, bonding, and the microstructure between the mixing ions is non-ideal, especially in the nanoparticles. The heat capacity data of ten Al doped TiO2 anatase nanoparticle samples have also been analyzed to show that the Al3+ dopant ions form small regions of short-range order, similar to a glass, within the TiO2 particles, while the overall structure of TiO2 remains unchanged. This has been supported by X-ray diffraction (XRD) and electron energy-loss spectroscopy and provides new insights to the synthesis and characterization of doped materials. The final investigation examines nanocrystalline CuO using heat capacities, magnetization

  8. Extension of Huron-Vidal-type Mixing Rule to Three-parameter Harmens-Knapp Cubic Equation of State

    Institute of Scientific and Technical Information of China (English)

    HAN Xiao-hong; WANG Qin; CHEN Guang-ming; CUI Xiao-long

    2005-01-01

    In this paper was extended the HV-type mixing rules to Harmens-Knapp cubic equation state (HK CEOS). The new HV-type mixing rule with HK CEOS was tested for Vapor-liquid equilibrium(VLE) of different polar and nonpolar systems. The tested results are in good agreement with existing experimental data within a wide range of temperatures and pressures. In comparison with the VDW mixing rule, the new mixing rule gives much better predictions for the VLE of nonpolar and polar systems.

  9. Scalar Glueball Mixing and Decay

    CERN Document Server

    Burakovsky, L; Burakovsky, Leonid; Page, Philip R.

    1999-01-01

    We provide the first explanation of the counter-intuitive scalar glueball couplings to pseudoscalar mesons found in lattice QCD and predict hitherto uncalculated decay modes. Significant a_1 pi and (pi pi)_S (pi pi)_S couplings are found. We demonstrate the equivalence of linear and quadratic mass matrices for glueball-quarkonium mixing. The equivalence of formalisms which deal with a glueball-quarkonium basis and only a quarkonium basis is demonstrated. We show that the f_0(1500) is not the heaviest state arising from glueball-quarkonium mixing for a glueball mass consistent with lattice QCD. The masses and couplings of scalar mesons, as well as their valence content, are calculated.

  10. The difference between two random mixed quantum states: exact and asymptotic spectral analysis

    Science.gov (United States)

    Mejía, José; Zapata, Camilo; Botero, Alonso

    2017-01-01

    We investigate the spectral statistics of the difference of two density matrices, each of which is independently obtained by partially tracing a random bipartite pure quantum state. We first show how a closed-form expression for the exact joint eigenvalue probability density function for arbitrary dimensions can be obtained from the joint probability density function of the diagonal elements of the difference matrix, which is straightforward to compute. Subsequently, we use standard results from free probability theory to derive a relatively simple analytic expression for the asymptotic eigenvalue density (AED) of the difference matrix ensemble, and using Carlson’s theorem, we obtain an expression for its absolute moments. These results allow us to quantify the typical asymptotic distance between the two random mixed states using various distance measures; in particular, we obtain the almost sure asymptotic behavior of the operator norm distance and the trace distance.

  11. Enhanced optical cycling and slowing of YO through rotational state microwave mixing

    Science.gov (United States)

    Yan, Bo; Hummon, Matthew; Yeo, Mark; Collopy, Alejandra; Hemmerling, Boerge; Chae, Eunmi; Anderegg, Loic; Ravi, Aakash; Doyle, John; Ye, Jun

    2015-05-01

    In order to address rotational dark states in the molecule yttrium (II) monoxide (YO) and to enhance optical cycling, we demonstrate the remixing of ground electronic state rotational levels using microwave radiation. This mixing technique, in conjunction with a broadband modulated and frequency chirped laser, is used to decelerate a beam of YO from a cryogenic buffer gas cell. The result is a population of molecules with velocities less than 10 m/s, which are sufficiently slow to be loaded into a magneto-optical trap. With two vibrational repump lasers, the cycling transition is closed to the 10-6 level. Additionally, we present progress towards a three dimensional implementation of a magneto-optical trap for YO. This work was supported in part by the Gordon and Betty Moore Foundation through Grant GBMF3852. We also acknowledge support from ARO, AFOSR (MURI), NIST, and NSF.

  12. Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules

    CERN Document Server

    Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen

    2016-01-01

    We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.

  13. On the mixing strength in the two lowest 0- states in 208Pb

    CERN Document Server

    Heusler, A; Hertenberger, R; Krücken, R; Riess, F; Von Brentano, P; Wirth, H F

    2006-01-01

    With a resolution of 3 keV, the two lowest 0- states in 208Pb are identified by measurements of the reaction 207Pb(d, p) with the Muenchen Q3D magnetic spectrograph in a region where the average level spacing is 6 keV. Precise relative spectroscopic factors are determined. Matrix elements of the residual interaction among one-particle one-hole configurations in a two-level scheme are derived for the two lowest 0- states in 208Pb. The off-diagonal mixing strength is determined as 105 +-10(experimental) +-40(systematic) keV. Measurements of the reaction 208Pb(p,p') via isobaric analog resonances in 209Bi support the structure information obtained.

  14. VAN DER WAALS MIXING RULES FOR THE REDLICH-KWONG EQUATION OF STATE. APPLICATION FOR SUPERCRITICAL SOLUBILITY MODELING

    Directory of Open Access Journals (Sweden)

    Ratnawati Ratnawati

    2012-02-01

    Full Text Available A solid-supercritical fluid system is highly asymmetric in terms of the size and energy differences of the components. The key point in extending a cubic equation of state to such system is on the choice of proper mixing rules. New mixing rules for the Redlich-Kwong equation of state are developed. The developement is based on the statistical-mechanical theory of the van der Waals mixing rules. The Redlich Kwong equation of state with the proposed mixing rules along with the original ones is used to predict solubilities of solids in supercritical fluid. The prediction is done with kij equal zero, as well as with optimized kij.  The results show superiority of the proposed mixing rules over the original ones. For most of the systems considered, the proposed mixing rules with the kij equal zero are closer to the experimental data than the original ones do. For 28 systems with 521 data points taken from various sources, the original and the proposed mixing rules give the overall AAD of 13.4%, while the original mixing rules give 45.9%.

  15. Composition and mixing state of the urban background aerosol in the Rhein-Main area (Germany)

    Science.gov (United States)

    Vester, Barbara P.; Ebert, Martin; Barnert, Eric B.; Schneider, Johannes; Kandler, Konrad; Schütz, Lothar; Weinbruch, Stephan

    Size-resolved aerosol particle samples in the size range 0.1-10 μm aerodynamic diameter were collected in the years 2003 and 2004 at an urban background station in Mainz, Germany. Size, morphology, chemical composition and mixing state of more than 5400 individual particles of 7 selected sampling days were analyzed in detail by scanning electron microscopy and energy-dispersive X-ray microanalysis. In addition, transmission electron microscopy, aerosol mass spectrometry and atomic force microscopy were applied to obtain detailed information about the mixing state of the particles. The fine particle fraction (diameterparticles (⩾90% by number) independent from air mass origin. These particles are complex internal mixtures of ammonium and sodium sulfates, nitrates, and organic material. Between 20% and 40% of the complex secondary aerosol particles contain soot inclusions. The composition of the coarse particle fraction (>1 μm diameter) is strongly dependant on air mass history with variable abundances of complex secondary aerosol particles, aged sea salt, silicates, silicate mixtures, calcium sulfates, calcium sulfate/carbonate mixtures, calcium nitrate/carbonate mixtures, biological particles, and external soot. The dominance of complex secondary aerosol particles shows that reduction of the precursor gases is a major goal for successful reduction strategies for PM 10.

  16. Ancestral feeding state of ruminants reconsidered: earliest grazing adaptation claims a mixed condition for Cervidae

    Directory of Open Access Journals (Sweden)

    Azanza Beatriz

    2008-01-01

    Full Text Available Abstract Background Specialised leaf-eating is almost universally regarded as the ancestral state of all ruminants, yet little evidence can be cited in support of this assumption, apart from the fact that all early ruminants had low crowned cheek teeth. Instead, recent years have seen the emergence evidence contradicting the conventional view that low tooth crowns always indicate leaf-eating and high tooth crowns grass-eating. Results Here we report the results of two independent palaeodietary reconstructions for one of the earliest deer, Procervulus ginsburgi from the Early Miocene of Spain, suggesting that despite having lower tooth crowns than any living ruminant, this species included a significant proportion of grass in its diet. Conclusion The phylogenetic distribution of feeding styles strongly supports that leaf-grass mixed feeding was the original feeding style of deer, and that later dietary specialization on leaves or grass occurred independently in several lineages. Evidence for other ruminant clades suggests that facultative mixed feeding may in fact have been the primitive dietary state of the Ruminantia, which would have been morphologically expressed only under specific environmental factors.

  17. Onset of solid state mantle convection and mixing during magma ocean solidification

    Science.gov (United States)

    Maurice, Maxime; Tosi, Nicola; Samuel, Henri; Plesa, Ana-Catalina; Hüttig, Christian; Breuer, Doris

    2017-04-01

    The fractional crystallization of a magma ocean can cause the formation of a compositional layering that can play a fundamental role for the subsequent long-term dynamics of the interior, for the evolution of geochemical reservoirs, and for surface tectonics. In order to assess to what extent primordial compositional heterogeneities generated by magma ocean solidification can be preserved, we investigate the solidification of a whole-mantle Martian magma ocean, and in particular the conditions that allow solid state convection to start mixing the mantle before solidification is completed. To this end, we performed 2-D numerical simulations in a cylindrical geometry. We treat the liquid magma ocean in a parametrized way while we self-consistently solve the conservation equations of thermochemical convection in the growing solid cumulates accounting for pressure-, temperature- and, where it applies, melt-dependent viscosity as well as parametrized yield stress to account for plastic yielding. By testing the effects of different cooling rates and convective vigor, we show that for a lifetime of the liquid magma ocean of 1 Myr or longer, the onset of solid state convection prior to complete mantle crystallization is likely and that a significant part of the compositional heterogeneities generated by fractionation can be erased by efficient mantle mixing.

  18. Melting and Mixing States of the Earth's Mantle after the Moon-Forming Impact

    CERN Document Server

    Nakajima, Miki

    2015-01-01

    The Earth's Moon is thought to have formed by an impact between the Earth and an impactor around 4.5 billion years ago. This impact could have been so energetic that it could have mixed and homogenized the Earth's mantle. However, this view appears to be inconsistent with geochemical studies that suggest that the Earth's mantle was not mixed by the impact. Another plausible outcome is that this energetic impact melted the whole mantle, but the extent of mantle melting is not well understood even though it must have had a significant effect on the subsequent evolution of the Earth's interior and atmosphere. To understand the initial state of the Earth's mantle, we perform giant impact simulations using smoothed particle hydrodynamics (SPH) for three different models: (a) standard: a Mars-sized impactor hits the proto-Earth, (b) fast-spinning Earth: a small impactor hits a rapidly rotating proto-Earth, and (c) sub-Earths: two half Earth-sized planets collide. We use two types of equations of state (MgSiO3 liqui...

  19. Scaling of the equilibrium magnetization in the mixed state of type-II superconductors

    Science.gov (United States)

    Landau, I. L.; Ott, H. R.

    2005-04-01

    We discuss the analysis of mixed-state magnetization data of type-II superconductors using a recently developed scaling procedure. It is based on the fact that, if the Ginzburg-Landau parameter κ does not depend on temperature, the magnetic susceptibility χ(H,T) is a universal function of H/Hc2(T), leading to a simple relation between magnetizations at different temperatures. Although this scaling procedure does not provide absolute values of the upper critical field Hc2(T), its temperature variation can be established rather accurately. This provides an opportunity to validate theoretical models that are usually employed for the evaluation of Hc2(T) from equilibrium magnetization data. In the second part of the paper we apply this scaling procedure for a discussion of the notorious first order phase transition in the mixed state of high-Tc superconductors. Our analysis, based on experimental magnetization data available in the literature, shows that the shift of the magnetization accross the transition may adopt either sign, depending on the particular chosen sample. We argue that this observation is inconsistent with the interpretation that this transition always represents the melting transition of the vortex lattice.

  20. Quantification of black carbon mixing state from traffic: implications for aerosol optical properties

    Science.gov (United States)

    Willis, Megan D.; Healy, Robert M.; Riemer, Nicole; West, Matthew; Wang, Jon M.; Jeong, Cheol-Heon; Wenger, John C.; Evans, Greg J.; Abbatt, Jonathan P. D.; Lee, Alex K. Y.

    2016-04-01

    The climatic impacts of black carbon (BC) aerosol, an important absorber of solar radiation in the atmosphere, remain poorly constrained and are intimately related to its particle-scale physical and chemical properties. Using particle-resolved modelling informed by quantitative measurements from a soot-particle aerosol mass spectrometer, we confirm that the mixing state (the distribution of co-emitted aerosol amongst fresh BC-containing particles) at the time of emission significantly affects BC-aerosol optical properties even after a day of atmospheric processing. Both single particle and ensemble aerosol mass spectrometry observations indicate that BC near the point of emission co-exists with hydrocarbon-like organic aerosol (HOA) in two distinct particle types: HOA-rich and BC-rich particles. The average mass fraction of black carbon in HOA-rich and BC-rich particle classes was < 0.1 and 0.8, respectively. Notably, approximately 90 % of BC mass resides in BC-rich particles. This new measurement capability provides quantitative insight into the physical and chemical nature of BC-containing particles and is used to drive a particle-resolved aerosol box model. Significant differences in calculated single scattering albedo (an increase of 0.1) arise from accurate treatment of initial particle mixing state as compared to the assumption of uniform aerosol composition at the point of BC injection into the atmosphere.

  1. Impact of mixing state and hygroscopicity on CCN activity of biomass burning aerosol in Amazonia

    Science.gov (United States)

    Sánchez Gácita, Madeleine; Longo, Karla M.; Freire, Julliana L. M.; Freitas, Saulo R.; Martin, Scot T.

    2017-02-01

    Smoke aerosols prevail throughout Amazonia because of widespread biomass burning during the dry season, and external mixing, low variability in the particle size distribution and low particle hygroscopicity are typical. There can be profound effects on cloud properties. This study uses an adiabatic cloud model to simulate the activation of smoke particles as cloud condensation nuclei (CCN) for three hypothetical case studies, chosen as to resemble biomass burning aerosol observations in Amazonia. The relative importance of variability in hygroscopicity, mixing state, and activation kinetics for the activated fraction and maximum supersaturation is assessed. For a population with κp = 0.04, an overestimation of the cloud droplet number concentration Nd for the three selected case studies between 22.4 ± 1.4 and 54.3 ± 3.7 % was obtained when assuming a hygroscopicity parameter κp = 0.20. Assuming internal mixing of the aerosol population led to overestimations of up to 20 % of Nd when a group of particles with medium hygroscopicity was present in the externally mixed population cases. However, the overestimations were below 10 % for external mixtures between very low and low-hygroscopicity particles, as seems to be the case for Amazon smoke particles. Kinetic limitations were significant for medium- and high-hygroscopicity particles, and much lower for very low and low-hygroscopicity particles. When particles were assumed to be at equilibrium and to respond instantly to changes in the air parcel supersaturation, the overestimation of the droplet concentration was up to ˜ 100 % in internally mixed populations, and up to ˜ 250 % in externally mixed ones, being larger for the higher values of hygroscopicity. In addition, a perceptible delay between the times when maximum supersaturation and maximum aerosol activated fraction are reached was noticed and, for aerosol populations with effective hygroscopicity κpeff higher than a certain threshold value, the delay in

  2. The valence and spectral properties of rare-earth clusters

    CERN Document Server

    Peters, L; Litsarev, M S; Katsnelson, A Delin M I; Kirilyuk, A; Johansson, B; Sanyal, B; Eriksson, O

    2016-01-01

    The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition of valence when transferring from the atomic divalent limit to the trivalent bulk, passing through different sized clusters, of selected rare-earths. We predict that Tm clusters show an abrupt change from pure divalent to pure trivalent at a size of 6 atoms, while Sm and Tb clusters are respectively pure divalent and trivalent up to 8 atoms. Larger Sm clusters are argued to likely make a transition to a mixed valent, or trivalent, configuration. The valence of all rare-earth clusters, as a function of size, is predicted from interpolation of our calculated results. We argue that the here predicted behavior is best analyzed by spectroscopic measurements, and provide theoretical spectra, based on dynamical mean field theory, in the Hubbard-I approximation, to ease experiment...

  3. Mixing state of individual submicron carbon-containing particles and their seasonal variation in urban Guangzhou, China

    Directory of Open Access Journals (Sweden)

    G. Zhang

    2012-12-01

    Full Text Available Growing evidence suggests that size-resolved mixing state of carbon-containing particles is very critical in determining their optical properties, atmospheric lifetime, and impact on the environment. However, still little is known about the mixing state of particles in urban area of Pearl River Delta (PRD region, China. To investigate the mixing state of submicron carbon-containing particles, measurements were carried out during spring and fall periods of 2010 using a single particle aerosol mass spectrometer (SPAMS. Approximate 700 000 particles for each period were detected. This is the first report on the size-resolved mixing state of carbon-containing particles by direct observations in PRD region. Cluster analysis of single particle mass spectra was applied to identify carbon-containing particle classes. These classes represented ~80% and ~90% of all the detected particles for spring and fall periods, respectively. Carbon-containing particle classes mainly consisted of biomass/biofuel burning particles (Biomass, organic carbon (OC, fresh elemental carbon (EC-fresh, internally mixed OC and EC (ECOC, internally mixed EC with sulfate (EC-Sulfate, vanadium-containing ECOC (V-ECOC, and amines-containing particles (Amine. In spring, the top three ranked carbon-containing particle classes were ECOC (26.1%, Biomass (23.6% and OC (10%, respectively. However, the fraction of Biomass particles increased remarkably and predominated (61.0%, while the fraction of ECOC (3.0% and V-ECOC (0.1% significantly decreased in fall. To highlight the influence of monsoon on the properties of carbon-containing particles in urban Guangzhou, their size distribution, mixing state, and aerosol acidity were compared between spring and fall seasons. In addition, a case study was also performed to investigate how the formation of fog and haze influenced the mixing state of carbon-containing particles. These results are of importance in understanding atmospheric chemistry

  4. Mixing state of individual submicron carbon-containing particles and their seasonal variation in urban Guangzhou, China

    Science.gov (United States)

    Zhang, G.; Bi, X.; Li, L.; Chan, L. Y.; Li, M.; Wang, X.; Sheng, G.; Fu, J.; Zhou, Z.

    2012-12-01

    Growing evidence suggests that size-resolved mixing state of carbon-containing particles is very critical in determining their optical properties, atmospheric lifetime, and impact on the environment. However, still little is known about the mixing state of particles in urban area of Pearl River Delta (PRD) region, China. To investigate the mixing state of submicron carbon-containing particles, measurements were carried out during spring and fall periods of 2010 using a single particle aerosol mass spectrometer (SPAMS). Approximate 700 000 particles for each period were detected. This is the first report on the size-resolved mixing state of carbon-containing particles by direct observations in PRD region. Cluster analysis of single particle mass spectra was applied to identify carbon-containing particle classes. These classes represented ~80% and ~90% of all the detected particles for spring and fall periods, respectively. Carbon-containing particle classes mainly consisted of biomass/biofuel burning particles (Biomass), organic carbon (OC), fresh elemental carbon (EC-fresh), internally mixed OC and EC (ECOC), internally mixed EC with sulfate (EC-Sulfate), vanadium-containing ECOC (V-ECOC), and amines-containing particles (Amine). In spring, the top three ranked carbon-containing particle classes were ECOC (26.1%), Biomass (23.6%) and OC (10%), respectively. However, the fraction of Biomass particles increased remarkably and predominated (61.0%), while the fraction of ECOC (3.0%) and V-ECOC (0.1%) significantly decreased in fall. To highlight the influence of monsoon on the properties of carbon-containing particles in urban Guangzhou, their size distribution, mixing state, and aerosol acidity were compared between spring and fall seasons. In addition, a case study was also performed to investigate how the formation of fog and haze influenced the mixing state of carbon-containing particles. These results are of importance in understanding atmospheric chemistry and

  5. Excitations of one-valence-proton, one-valence-neutron nucleus {sup 210}Bi from cold-neutron capture

    Energy Technology Data Exchange (ETDEWEB)

    Cieplicka-Oryńczak, N. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Fornal, B.; Szpak, B. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Leoni, S.; Bottoni, S. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Bazzacco, D. [Dipartimento di Fisica e Astronomia dell’Università, I-35131 Padova (Italy); INFN Sezione di Padova, I-35131 Padova (Italy); Blanc, A.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T. [Institute Laue-Langevin, 6, rue Jules Horowitz, 38042 Grenoble Cedex 9 (France); Bocchi, G. [Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); France, G. de [GANIL, Bd. Becquerel, BP 55027, 14076 CAEN Cedex 05 (France); Simpson, G. [LPSC, Université Joseph Fourier Grenoble 1, CNRS/IN2P3, Institut National Polytechnique de Grenoble, F-38026 Grenoble Cedex (France); Ur, C. [INFN Sezione di Padova, Via F. Marzolo 8, I-35131 Padova (Italy); Urban, W. [Faculty of Physics, University of Warsaw, ul. Hoża 69, 02-681, Warszawa (Poland)

    2015-10-15

    The low-spin structure of one-proton, one-neutron {sup 210}Bi nucleus was investigated in cold-neutron capture reaction on {sup 209}Bi. The γ-coincidence measurements were performed with use of EXILL array consisted of 16 HPGe detectors. The experimental results were compared to shell-model calculations involving valence particles excitations. The {sup 210}Bi nucleus offers the potential to test the effective proton-neutron interactions because most of the states should arise from the proton-neutron excitations. Additionally, it was discovered that a few states should come from the couplings of valence particles to the 3{sup −} octupole vibration in {sup 208}Pb which provides also the possibility of testing the calculations involving the core excitations.

  6. VALENCY AND SYNTACTICAL RELATION IN BIMANESS

    Directory of Open Access Journals (Sweden)

    Made Sri Satyawati

    2012-11-01

    Full Text Available This study presents the findings and descriptions of the replies to severalproblems that have not been completely and deeply discussed in the researchespreviously conducted on Bimanese. The problems are related to micro-linguistic factors,namely valency and syntactical relation in Bimanese. Both deductive and inductiveapproaches were applied to obtain satisfactory results. The main theory employed in thisstudy is Role and Reference Grammar Theory (RRG by Van Valin and J. Lapolla. It wasemployed to completely analyze the collected data in accordance with the problemsproposed in this research, and the inductive approach was employed to analyze the datain order to get novelties.In this study, clause structure is given the first priority to discuss, followed by thediscussion on operator, voice markers, nominalizers, and definiteness. Based on thepredicate category, the clause in Bimanese can be constructed with the constituents thatare under the categories of verb, noun, adjective, number, and adverb (prepositionalphrase. Based on the clause analysis, it has been found that in Bimanese there are severaloperators, each of which has different functional boundary in marking the clausemeaning. One operator may only sign nucleus, core (nucleus and argument, or core andperiphery. Bimanese has also been identified to have four linguistic states expressed byverbs that are made to make sense based on state (Aktisontrat, achievement, andaccomplishment. RRG classifies verbs into ten instead of four. However, in this study, tomake the analysis easier, verbs are classified into four. The predicate in Bimanese can beboth serial verbs and secondary verbs. It has also been found that the mechanism ofchange in valency is marked by the attachment of markers to the verbs resulting incausativity, applicativity, and resultivity. From those syntactical constructions, thesyntactical relation in Bimanese can be clearly identified. The discussion on syntacticalrelation

  7. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  8. Nucleus-Dependent Valence-Space Approach to Nuclear Structure

    Science.gov (United States)

    Stroberg, S. R.; Calci, A.; Hergert, H.; Holt, J. D.; Bogner, S. K.; Roth, R.; Schwenk, A.

    2017-01-01

    We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled orbitals. Because the ensemble is used only as a reference, and not to represent physical states, no symmetry restoration is required. This allows us to capture three-nucleon (3 N ) forces among valence nucleons with a valence-space Hamiltonian specifically targeted to each nucleus of interest. Predicted ground-state energies from carbon through nickel agree with results of other large-space ab initio methods, generally to the 1% level. In addition, we show that this new approach is required in order to obtain convergence for nuclei in the upper p and s d shells. Finally, we address the 1+/3+ inversion problem in 22Na and 46V. This approach extends the reach of ab initio nuclear structure calculations to essentially all light- and medium-mass nuclei.

  9. Evaluating the Role of Aerosol Mixing State in Cloud Droplet Nucleation using a New Activation Parameterization

    Science.gov (United States)

    Rothenberg, D. A.; Wang, C.

    2013-12-01

    An important source contributing to uncertainty in simulations with global climate models arises from the influence of aerosols on cloud properties. These so-called aerosol indirect effects arise from a single coupling in the model, representing how aerosols activate and serve as cloud condensation nuclei and ultimately cloud droplets. While it is possible to build explicit numerical models which describe this process in detail, these class of tools are untenable for use in global climate models due to their complexity. Instead, physically- or empirically-based parameterizations of activation are used in their place to efficiently approximate cloud droplet nucleation as a function of a few meteorological and aerosol physical/chemical properties. As global climate models are outfitted with more complex, size- and mixing state-resolving aerosol models, activation parameterizations are increasingly called upon to handle aerosol populations against which their performance has not been explicitly benchmarked. Here, a simple scheme is proposed to evaluate the performance of activation parameterizations against a spectrum of mixing states, and two schemes commonly used in global models are studied using this framework. It is shown that each scheme exhibits systematic biases when a complex mixing state is present. To help resolve these issues, a new scheme is derived using Polynomial Chaos Expansion to build meta-models representing a full complexity parcel model. The meta-models are shown to accurately handle activation in both single-mode and mixture cases. In addition, a global sensitivity analysis is applied to benchmark the performance of the meta-models and the activation parameterizations against a detailed parcel model, and it is shown that the meta-models tend to more accurately attribute variability in activation dynamics to each input parameter and their interactions with others when compared to the physically-based parameterizations. A variety of experiments

  10. Mixed coherent states in coupled chaotic systems: Design of secure wireless communication

    Science.gov (United States)

    Vigneshwaran, M.; Dana, S. K.; Padmanaban, E.

    2016-12-01

    A general coupling design is proposed to realize a mixed coherent (MC) state: coexistence of complete synchronization, antisynchronization, and amplitude death in different pairs of similar state variables of the coupled chaotic system. The stability of coupled system is ensured by the Lyapunov function and a scaling of each variable is also separately taken care of. When heterogeneity as a parameter mismatch is introduced in the coupled system, the coupling function facilitates to retain its coherence and displays the global stability with renewed scaling factor. Robust synchronization features facilitated by a MC state enable to design a dual modulation scheme: binary phase shift key (BPSK) and parameter mismatch shift key (PMSK), for secure data transmission. Two classes of decoders (coherent and noncoherent) are discussed, the noncoherent decoder shows better performance over the coherent decoder, mostly a noncoherent demodulator is preferred in biological implant applications. Both the modulation schemes are demonstrated numerically by using the Lorenz oscillator and the BPSK scheme is demonstrated experimentally using radio signals.

  11. Specific heat and thermal conductivity in the mixed state of MgB2.

    Science.gov (United States)

    Tewordt, L; Fay, D

    2002-09-23

    The specific heat C and the electronic and phononic thermal conductivities kappa(e) and kappa(ph) are calculated in the mixed state for magnetic fields H near H(c2), including the effects of supercurrent flow and Andreev scattering. The resulting function C(H) is nearly linear while kappa(e)(H) exhibits an upward curvature near H(c2). The slopes decrease with impurity scattering which improves the agreement with the data on MgB2. The ratio of phonon relaxation times tau(n)/tau(s)=g(omega(0),H) for phonon energy omega(0) is smeared out around omega(0)=2Delta and tends to one for increasing H. This leads to a rapid reduction of kappa(ph)(H) in MgB2 for relatively small fields due to the rapid suppression of the smaller energy gap.

  12. Effective Density and Mixing State of Aerosol Particles in a Near-Traffic Urban Environment

    DEFF Research Database (Denmark)

    Rissler, Jenny; Nordin, Erik Z; Eriksson, Axel C

    2014-01-01

    -range transport from polluted continental areas. The effective density of each group was relatively stable over time, especially of the soot aggregates, which had effective densities similar to those observed in laboratory studies of fresh diesel exhaust emissions. When heated to 300 °C, the soot aggregate......In urban environments, airborne particles are continuously emitted, followed by atmospheric aging. Also, particles emitted elsewhere, transported by winds, contribute to the urban aerosol. We studied the effective density (mass-mobility relationship) and mixing state with respect to the density...... and more dense particles. Both groups were present at each size in varying proportions. Two types of temporal variability in the relative number fraction of the two groups were found: soot correlated with intense traffic in a diel pattern and dense particles increased during episodes with long...

  13. Amorphous state in the mixed phase of quark-hadron phase transition in protoneutron stars

    CERN Document Server

    Yasutake, Nobutoshi; Tatsumi, Toshitaka

    2012-01-01

    We study the quark-hadron mixed phase in protoneutron stars, where neutrinos are trapped and lepton number becomes a conserved quantity besides the baryon number and electric charge. Considering protoneutron star matter as a ternary system, the Gibbs conditions are applied together with the Coulomb interaction. We find there appears no crystalline ("pasta") structure in the regime of high lepton-number fraction; the size of pasta becomes very large and the geometrical structure becomes mechanically unstable due to the charge screening effect. Consequently the whole system is separated into two bulk regions like an amorphous state, where the surface effect is safely neglected. The local charge neutrality is approximately attained there. After neutrinos are ejected, the matter becomes a binary system. Charge neutrality is globally ensured and the pasta structures appear there. These features are important to consider the quark-hadron phase transition during the evolution of protoneutron stars.

  14. The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

    Science.gov (United States)

    Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

    2017-03-01

    The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

  15. Monte Carlo Likelihood Estimation of Mixed-Effects State Space Models with Application to HIV Dynamics

    Institute of Scientific and Technical Information of China (English)

    ZHOU Jie; TANG Aiping; FENG Hailin

    2016-01-01

    The statistical inference for generalized mixed-effects state space models (MESSM) are investigated when the random effects are unknown.Two filtering algorithms are designed both of which are based on mixture Kalman filter.These algorithms are particularly useful when the longitudinal measurements are sparse.The authors also propose a globally convergent algorithm for parameter estimation of MESSM which can be used to locate the initial value of parameters for local while more efficient algorithms.Simulation examples are carried out which validate the efficacy of the proposed approaches.A data set from the clinical trial is investigated and a smaller mean square error is achieved compared to the existing results in literatures.

  16. Quasiclassical approach to nonlocal generalized London equation in mixed state of s -wave superconductors

    Science.gov (United States)

    Laiho, R.; Safonchik, M.; Traito, K. B.

    2007-05-01

    We extend the Ginsburg-Landau solution for cutoff function in London equation to low temperatures by solving numerically the quasiclassical Eilenberger equations in mixed state of s -wave superconductors. As a result the nonlocal generalized London equation (NGLE) is obtained. The magnetic field and temperature dependence of the cutoff function parameter k1(B,T) are calculated. Due to Kramer-Pesch effect k1 decreases strongly at low temperatures. It is also found that k1 has a minimum at a value of magnetic field depending on temperature. We reduce the NGLE model to an effective local model and calculate the value of an effective penetration depth λeff(B,T) . The sublinear field dependence of λeff is predicted that agrees with experimental μ SR results for the penetration depth of magnetic field in the s -wave superconductor V3Si and NbSe2 .

  17. Testing for causality in reconstructed state spaces by an optimized mixed prediction method

    Science.gov (United States)

    Krakovská, Anna; Hanzely, Filip

    2016-11-01

    In this study, a method of causality detection was designed to reveal coupling between dynamical systems represented by time series. The method is based on the predictions in reconstructed state spaces. The results of the proposed method were compared with outcomes of two other methods, the Granger VAR test of causality and the convergent cross-mapping. We used two types of test data. The first test example is a unidirectional connection of chaotic systems of Rössler and Lorenz type. The second one, the fishery model, is an example of two correlated observables without a causal relationship. The results showed that the proposed method of optimized mixed prediction was able to reveal the presence and the direction of coupling and distinguish causality from mere correlation as well.

  18. 1D valence bond solids in a magnetic field

    Science.gov (United States)

    Iaizzi, Adam; Sandvik, Anders W.

    2015-09-01

    A Valence bond solid (VBS) is a nonmagnetic, long-range ordered state of a quantum spin system where local spin singlets are formed in some regular pattern. We here study the competition between VBS order and a fully polarized ferromagnetic state as function of an external magnetic field in a one-dimensional extended Heisenberg model—the J-Q2 model— using stochastic series expansion (SSE) quantum Monte Carlo simulations with directed loop updates. We discuss the ground state phase diagram.

  19. Valence-band photoemission intensities in thorium dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, W.P.; Boring, A.M.; Cox, L.E.; Cowan, R.D.; Arko, A.J. (Los Alamos National Lab., NM (USA)); Allen, J.W. (Michigan Univ., Ann Arbor, MI (USA). Dept. of Physics); Pate, B.B.; Lindau, I. (Stanford Univ., CA (USA). Synchrotron Radiation Lab.)

    1989-11-01

    Resonant photoemission spectra of the O 2p-derived valence band of insulating ThO{sub 2} are compared to linear muffin-tin orbital (LMTO) density-of-state (DOS) and XPS intensity calculations. At Th 5d core-level threshold energies (85 {le} hv {le} 120 eV), resonance is greatest at the bottom of the O 2p band where calculated p/d hybrid states are greatest; p/f hybrid content is weak by comparison. We conclude that the dominant hybridization is between O 2p states and Th 6d. (author).

  20. Mixed valence nanostructured Mn3O4 for supercapacitor applications

    Indian Academy of Sciences (India)

    Vipin C Bose; V Biju

    2015-08-01

    Nanostructured Mn3O4 with an average crystallite size of ∼19 nm was synthesized through a microwave-assisted chemical route. Structural characterization was carried out using X-ray diffraction analysis and transmission electron microscopy. Observed change in the ratio of lattice constants, / for the sample compared with single-crystalline Mn3O4 points to the presence of Mn4+ ions at the octahedral sites. This is attributed to the presence of cation vacancies. X-ray photoelectron spectroscopic studies confirm the presence of Mn4+ ions. Specific capacitance value of 665.08 F g−1 was obtained for symmetric supercapacitor with Mn3O4 active material at slow scan rate. Reasonably high power and energy density values, viz., 4.27 kW kg−1 and 4.36 × 10−2 Wh kg−1, respectively, were obtained for charge–discharge cycles at a constant current of 12.74 mA cm−2.

  1. Preparation, Characterization, and Selectivity Study of Mixed-Valence Sulfites

    Science.gov (United States)

    Silva, Luciana A.; de Andrade, Jailson B.

    2010-01-01

    A project involving the synthesis of an isomorphic double sulfite series and characterization by classical inorganic chemical analyses is described. The project is performed by upper-level undergraduate students in the laboratory. This compound series is suitable for examining several chemical concepts and analytical techniques in inorganic…

  2. Role of correlated hopping in mixed valence phenomena

    Indian Academy of Sciences (India)

    N K Ghosh; S K Bhowmick; N S Mondal

    2011-01-01

    Role of correlated hopping is studied using extended Falicov–Kimball model in a small cluster. A discontinuous insulator-to-metal transition is observed at a critical -level energy. Transition is sharper for larger correlated hopping. In the specific heat curves a two-peak structure consisting of a sharp peak followed by a Schottky-type broad peak is exhibited. In a limited parameter region, some heavy-fermion like characteristics have been observed

  3. Preparation, Characterization, and Selectivity Study of Mixed-Valence Sulfites

    Science.gov (United States)

    Silva, Luciana A.; de Andrade, Jailson B.

    2010-01-01

    A project involving the synthesis of an isomorphic double sulfite series and characterization by classical inorganic chemical analyses is described. The project is performed by upper-level undergraduate students in the laboratory. This compound series is suitable for examining several chemical concepts and analytical techniques in inorganic…

  4. Sources and mixing state of size-resolved elemental carbon particles in a European megacity: Paris

    Directory of Open Access Journals (Sweden)

    R. M. Healy

    2012-02-01

    mass was apportioned to fossil fuel and biomass burning respectively using the ATOFMS data compared with 85% and 15% respectively for BC estimated from the aethalometer model. On average, the mass size distribution for EC particles is bimodal; the smaller mode is attributed to locally emitted, mostly externally mixed EC particles, while the larger mode is dominated by aged, internally mixed ECOCNOx particles associated with continental transport events. Periods of continental influence were identified using the Lagrangian Particle Dispersion Model (LPDM "FLEXPART". A consistent minimum between the two EC mass size modes was observed at approximately 400 nm for the measurement period. EC particles below this size are attributed to local emissions using chemical mixing state information and contribute 79% of the scaled ATOFMS EC particle mass, while particles above this size are attributed to continental transport events and contribute 21% of the EC particle mass. These results clearly demonstrate the potential benefit of monitoring size-resolved mass concentrations for the separation of local and continental EC emissions. Knowledge of the relative input of these emissions is essential for assessing the effectiveness of local abatement strategies.

  5. Sources and mixing state of size-resolved elemental carbon particles in a European megacity: Paris

    Science.gov (United States)

    Healy, R. M.; Sciare, J.; Poulain, L.; Kamili, K.; Merkel, M.; Müller, T.; Wiedensohler, A.; Eckhardt, S.; Stohl, A.; Sarda-Estève, R.; McGillicuddy, E.; O'Connor, I. P.; Sodeau, J. R.; Wenger, J. C.

    2012-02-01

    compared with 85% and 15% respectively for BC estimated from the aethalometer model. On average, the mass size distribution for EC particles is bimodal; the smaller mode is attributed to locally emitted, mostly externally mixed EC particles, while the larger mode is dominated by aged, internally mixed ECOCNOx particles associated with continental transport events. Periods of continental influence were identified using the Lagrangian Particle Dispersion Model (LPDM) "FLEXPART". A consistent minimum between the two EC mass size modes was observed at approximately 400 nm for the measurement period. EC particles below this size are attributed to local emissions using chemical mixing state information and contribute 79% of the scaled ATOFMS EC particle mass, while particles above this size are attributed to continental transport events and contribute 21% of the EC particle mass. These results clearly demonstrate the potential benefit of monitoring size-resolved mass concentrations for the separation of local and continental EC emissions. Knowledge of the relative input of these emissions is essential for assessing the effectiveness of local abatement strategies.

  6. Sources and mixing state of size-resolved elemental carbon particles in a European megacity: Paris

    Directory of Open Access Journals (Sweden)

    R. M. Healy

    2011-11-01

    particle mass was apportioned to fossil fuel and biomass burning respectively using the ATOFMS data compared with 85 % and 15 % respectively for BC estimated from the aethalometer model. On average, the mass size distribution for EC particles is bimodal; the smaller mode is attributed to locally emitted, mostly externally mixed EC particles, while the larger mode is dominated by aged, internally mixed ECOCNOx particles associated with continental transport events. Periods of continental influence were identified using the Lagrangian Particle Dispersion Model (LPDM "FLEXPART". A consistent minimum between the two EC mass size modes was observed at approximately 400 nm for the measurement period. EC particles below this size are attributed to local emissions using chemical mixing state information and contribute 79 % of the scaled ATOFMS EC particle mass, while particles above this size are attributed to continental transport events and contribute 21 % of the EC particle mass. These results clearly demonstrate the potential benefit of monitoring size-resolved mass concentrations for the separation of local and continental EC emissions. Knowledge of the relative input of these emissions is essential for assessing the effectiveness of local abatement strategies.

  7. Effects of staggered fermions and mixed actions on the scalar correlator

    CERN Document Server

    Prelovsek, S

    2006-01-01

    We provide the analytic predictions for the flavor non-singlet scalar correlator, which will enable determination of the scalar meson mass from the lattice scalar correlator. We consider simulations with 2+1 staggered sea quarks and staggered or chiral valence quarks. At small u/d masses the correlator is dominated by the bubble contribution, which is the intermediate state with two pseudoscalar mesons. We determine the bubble contribution within Staggered and Mixed Chiral Perturbation Theory. Its effective mass is smaller than the mass M_pi+M_eta, which is the lightest intermediate state in proper 2+1 QCD. The unphysical effective mass is a consequence of the taste breaking that makes possible the intermediate state with mass 2*M_pi. We find that the scalar correlator can be negative in the simulations with mixed quark actions if the sea and valence quark masses are tuned by matching the pion masses M_{val,val}=M_{pi_5}.

  8. Cooperative magnetic behaviour in the new valence fluctuating compound Ce2Rh3Ge

    Science.gov (United States)

    Falkowski, M.; Strydom, A. M.

    2015-10-01

    In this study we report the physical properties of the new ternary compound Ce2Rh3Ge that crystallizes in the rhombohedral, triple hexagonal MgCu2-type of structure. The electronic ground state properties of Ce2Rh3Ge were characterized by magnetic susceptibility, specific heat, electrical resistivity and thermal transport measurements. The results indicate the presence of short range magnetic interaction, probably of ferromagnetic origin below T C  =  4 K. The shape of χ -1(T) deviates from the Curie-Weiss behavior with a broad minimum at about T\\min{{χ-1}}   =  450 K reminiscent of valence fluctuating cerium systems. At T  =  10 K, the magnetic part of the resistivity ρ 4 f (T) exhibits a shallow minimum followed by increase of resistivity ρ(T) \\propto   -lnT, which hints at a substantial Kondo screening effect. Ce2Rh3Ge belongs to a small group of strongly correlated cerium compounds in which the two competing effects of Kondo and RKKY interactions produce long-range magnetic order from strongly hybridized and intermediate-valent 4 f spins. At sufficiently low temperatures Ce2Rh3Ge scales well with the Kadowaki-Woods ratio A/γ 2 and the value of the Wilson ratio χ(T  →  0)/γ found for this compound classifies it as a mixed-valence compound. The presence of valence fluctuation and magnetic order it is rare for these attributes to be found simultaneously in same compound, in same temperature range. In our opinion a novelty of presented results of Ce2Rh3Ge is that this compound adds a new member to a small but growing class of systems bearing a strongly mixed- or intermediate-valent 4 f magnetic moment, but in which the lattice of spins nevertheless end up finding it possible to order magnetically.

  9. The influence of chemical composition and mixing state of Los Angeles urban aerosol on CCN number and cloud properties

    Directory of Open Access Journals (Sweden)

    M. J. Cubison

    2008-03-01

    Full Text Available The relationship between cloud condensation nuclei (CCN number and the physical and chemical properties of the atmospheric aerosol distribution is explored for a polluted urban data set from the Study of Organic Aerosols at Riverside I (SOAR-1 campaign conducted at Riverside, California, USA during summer 2005. The mixing state and, to a lesser degree, the average chemical composition are shown to be important parameters in determining the activation properties of those particles around the critical activation diameters for atmospherically-realistic supersaturation values. Closure between predictions and measurements of CCN number at several supersaturations is attempted by modeling a number of aerosol chemical composition and mixing state schemes of increasing complexity. It is shown that a realistic treatment of the state of mixing of the urban aerosol distribution is critical in order to eliminate model bias. Fresh emissions such as elemental carbon and small organic particles must be treated as non-activating and explicitly accounted for in the model scheme. The relative number concentration of these particles compared to inorganics and oxygenated organic compounds of limited hygroscopicity plays an important role in determining the CCN number. Furthermore, expanding the different composition/mixing state schemes to predictions of cloud droplet number concentration in a cloud parcel model highlights the dependence of cloud optical properties on the state of mixing and hygroscopic properties of the different aerosol modes, but shows that the relative differences between the different schemes are reduced compared to those from the CCN model.

  10. Invertibility of the retarded response functions for initial mixed states: application to one-body reduced density matrix functional theory

    CERN Document Server

    Giesbertz, Klaas J H

    2016-01-01

    In [J. Chem. Phys. 143, 054102 (2015)] I have derived conditions to characterize the kernel of the retarded response function, under the assumption that the initial state is a ground state. In this article I demonstrate its generalization to mixed states (ensembles). To make the proof work, the weights in the ensemble need to be decreasing for increasing energies of the pure states from which the mixed state is constructed. The resulting conditions are not easy to verify, but under the additional assumptions that the ensemble weights are directly related to the energies and that the full spectrum of the Hamiltonian participates in the ensemble, it is shown that potentials only belong to the kernel of the retarded response function if they commute with the initial Hamiltonian. These additional assumptions are valid for thermodynamic ensembles, which makes this result also physically relevant. The conditions on the potentials for the thermodynamic ensembles are much stronger than in the pure state (zero tempera...

  11. What dynamics can be expected for mixed states in two-slit experiments?

    Energy Technology Data Exchange (ETDEWEB)

    Luis, Alfredo [Departamento de Óptica, Universidad Complutense de Madrid, 28040 Madrid (Spain); Sanz, Ángel S., E-mail: asanz@iff.csic.es [Instituto de Física Fundamental (IFF-CSIC), Serrano 123, 28006 Madrid (Spain)

    2015-06-15

    Weak-measurement-based experiments (Kocsis et al., 2011) have shown that, at least for pure states, the average evolution of independent photons in Young’s two-slit experiment is in compliance with the trajectories prescribed by the Bohmian formulation of quantum mechanics. But, what happens if the same experiment is repeated assuming that the wave function associated with each particle is different, i.e., in the case of mixed (incoherent) states? This question is investigated here by means of two alternative numerical simulations of Young’s experiment, purposely devised to be easily implemented and tested in the laboratory. Contrary to what could be expected a priori, it is found that even for conditions of maximal mixedness or incoherence (total lack of interference fringes), experimental data will render a puzzling and challenging outcome: the average particle trajectories will still display features analogous to those for pure states, i.e., independently of how mixedness arises, the associated dynamics is influenced by both slits at the same time. Physically this simply means that weak measurements are not able to discriminate how mixedness arises in the experiment, since they only provide information about the averaged system dynamics. - Highlights: • The dynamics associated with mixture states in investigated by means of two simple Young’s two-slit models. • The models are prepared to be easily implemented and tested in the laboratory by means of weak measurements. • Bohmian mechanics has been generalized to encompass statistical mixtures. • Even for conditions of maximal mixedness numerical simulations show that the dynamics is strongly influenced by both slits. • Accordingly, weak measurements are unable to discriminate how mixedness arises in an experiment.

  12. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  13. Seebeck-effect in the mixed state of Y-Ba-Cu-O

    Energy Technology Data Exchange (ETDEWEB)

    Hohn, C.; Galffy, M.; Dascoulidou, A.; Freimuth, A. (Koeln Univ. (Germany). 2. Physikalisches Inst.); Soltner, H.; Poppe, U. (Forschungszentrum Juelich (Germany). Inst. fuer Festkoerperforschung)

    1991-11-01

    We report on measurements of the Seebeck-effect, the Nernst-effect, and the magnetoresistance in the mixed state of a c-axis oriented epitaxial film of Y-Ba-Cu-O. In contrast to conventional superconductors we find a large Seebeck-coefficient S, which is comparable in magnitude to the Nernst-effect. The broadening of the superconducting transitions of magnetoresistance and Seebeck-effect are rather similar with respect to (1) the temperature dependence, (2) the dependence on the direction between magnetic field and crystal axis and (3) the dependence on the direction between magnetic field and driving forces. The large Seebeck-effect has to be attributed to dissipation due to ''normal'' quasiparticle-excitations, since the vortex-contribution to the Seebeck-effect is by far too small to account for the observed magnitude of S. It is argued that such a quasiparticle contribution to the dissipation is large in the high-Tc superconductors because of the small coherence lengths and thus the small vortex cores. Another possibility is that granularity leads to dissipation proportional to the normal state transport properties. The Seebeck-voltage depends on all dissipative processes other than vortex motion, whereas the Nernst-effect depends only on the vortex motion. Therefore by measurements of thermomagnetic effects the various dissipative properties may be separated. (orig.).

  14. Two-state semiconductor laser self-mixing velocimetry exploiting coupled quantum-dot emission-states: experiment, simulation and theory.

    Science.gov (United States)

    Gioannini, Mariangela; Dommermuth, Marius; Drzewietzki, Lukas; Krestnikov, Igor; Livshits, Daniil; Krakowski, Michel; Breuer, Stefan

    2014-09-22

    We exploit the coupled emission-states of a single-chip semiconductor InAs/GaAs quantum-dot laser emitting simultaneously on ground-state (λ(GS) = 1245 nm) and excited-state (λ(ES) = 1175 nm) to demonstrate coupled-two-state self-mixing velocimetry for a moving diffuse reflector. A 13 Hz-narrow Doppler beat frequency signal at 317 Hz is obtained for a reflector velocity of 3 mm/s, which exemplifies a 66-fold improvement in width as compared to single-wavelength self-mixing velocimetry. Simulation results reveal the physical origin of this signal, the coupling of excited-state and ground-state photons via the carriers, which is unique for quantum-dot lasers and reproduce the experimental results with excellent agreement.

  15. Ambient black carbon particle hygroscopic properties controlled by mixing state and composition

    Directory of Open Access Journals (Sweden)

    D. Liu

    2012-11-01

    Full Text Available The wet removal of black carbon aerosol (BC in the atmosphere is a crucial factor in determining its atmospheric lifetime and thereby the vertical and horizontal distributions, dispersion on local and regional scales, and the direct, semi-direct and indirect radiative forcing effects. The in-cloud scavenging and wet deposition rate of freshly emitted hydrophobic BC will be increased on acquisition of more-hydrophilic components by coagulation or coating processes. The lifetime of BC is still subject to considerable uncertainty for most of the model inputs, which is largely due to the insufficient constraints on the BC hydrophobic-to-hydrophilic conversion process from observational field data. This study was conducted at a site along UK North Norfolk coastline, where the BC particles were transported from different regions within Western Europe. A hygroscopicity tandem differential mobility analyser (HTDMA was coupled with a single particle soot photometer (SP2 to measure the hygroscopic properties of BC particles and associated mixing state in real time. In addition, a Soot Particle AMS (SP-AMS measured the chemical compositions of additional material associated with BC particles. The ensemble of BC particles persistently contained a less-hygroscopic mode at a growth factor (gf of around 1.05 at 90% RH (dry diameter 163 nm. Importantly, a more-hygroscopic mode of BC particles was observed throughout the experiment, the gf of these BC particles extended up to ~1.4–1.6 with the minimum between this and the less hygroscopic mode at a gf ~1.25, or equivalent effective hygroscopicity parameter κ = ~0.1. The gf of BC particles (gfBC was highly influenced by the composition of associated soluble material: increases of gfBC were associated with secondary inorganic components, and these increases were more pronounced when ammonium nitrate was in the BC particles; however the presence of secondary organic matter suppressed the gf

  16. LETTER TO THE EDITOR: Model of the mixed state of type-II superconductors in high magnetic fields

    Science.gov (United States)

    Landau, I. L.; Ott, H. R.

    2002-04-01

    In superconductors with large values of the Ginzburg-Landau parameter κ, exposed to magnetic fields close to the upper critical field Hc2, the magnetic field is practically homogeneous across the sample and the density of supercurrents is negligibly small. In this case, there is no obvious reason for the formation of Abrikosov vortices, characteristic for the well known mixed state. We consider an alternative model for describing the mixed state for κ>>1 and magnetic fields close to Hc2. We argue that with decreasing magnetic field the traditional vortex structure is adopted via a first-order phase transition, revealed by discontinuities in the magnetization as well as the resistivity.

  17. Photon pair-state preparation with tailored spectral properties by spontaneous four-wave mixing in photonic-crystal fiber.

    Science.gov (United States)

    Garay-Palmett, K; McGuinness, H J; Cohen, Offir; Lundeen, J S; Rangel-Rojo, R; U'ren, A B; Raymer, M G; McKinstrie, C J; Radic, S; Walmsley, I A

    2007-10-29

    We study theoretically the generation of photon pairs by spontaneous four-wave mixing (SFWM) in photonic crystal optical fiber. We show that it is possible to engineer two-photon states with specific spectral correlation ("entanglement") properties suitable for quantum information processing applications. We focus on the case exhibiting no spectral correlations in the two-photon component of the state, which we call factorability, and which allows heralding of single-photon pure-state wave packets without the need for spectral post filtering. We show that spontaneous four wave mixing exhibits a remarkable flexibility, permitting a wider class of two-photon states, including ultra-broadband, highly-anticorrelated states.

  18. A three-dimensional sectional representation of aerosol mixing state for simulating optical properties and cloud condensation nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Ping Pui; Zaveri, Rahul A.; Easter, Richard C.; Riemer, Nicole; Fast, Jerome D.

    2016-05-27

    Light absorption by black carbon (BC) particles emitted from fossil fuel combustion depends on the how thickly they are coated with non-refractory species such as ammonium, sulfate, nitrate, organics, and water. The cloud condensation nuclei (CCN) activation property of a particle depends on its dry size and the hygroscopicities of all the individual species mixed together. It is therefore necessary to represent both size and mixing state of aerosols to reliably predict their climate-relevant properties in atmospheric models. Here we describe and evaluate a novel sectional framework in the Model for Simulating Aerosol Interactions and Chemistry, referred to as MOSAIC-mix, that represents the mixing state by resolving aerosol dry size (Ddry), BC dry mass fraction (wBC), and hygroscopicity (κ). Using ten idealized urban plume scenarios in which different types of aerosols evolve over 24 hours under a range of atmospherically relevant environmental conditions, we examine errors in CCN concentrations and optical properties with respect to a more explicit aerosol mixing state representation. We find that only a small number of wBC and κ bins are needed to achieve significant reductions in the errors, and propose a configuration consisting of 24 Ddry bins, 2 wBC bins, and 2 κ bins that gives 24-hour average errors of about 5% or less in CCN concentrations and optical properties, 3-4 times lower than those from size-only-resolved simulations. These results show that MOSAIC-mix is suitable for use in regional and global models to examine the effects of evolving aerosol mixing states on aerosol-radiation-cloud feedbacks.

  19. Nature of mixed symmetry 2{sup +} states in {sup 94}Mo from high resolution electron and proton scattering and line shape of the first excited 1/2{sup +} state in {sup 9}Be

    Energy Technology Data Exchange (ETDEWEB)

    Burda, Oleksiy

    2007-07-15

    The present work contains two parts. The first one is devoted to the investigation of mixed-symmetry structure in {sup 94}Mo and the second one to the astrophysical relevant line shape of the first excited 1/2{sup +} state in {sup 9}Be. In the first part of the thesis the nature of one- and two-phonon symmetric and mixed-symmetric 2{sup +} states in {sup 94}Mo is investigated with high-resolution inelastic electron and proton scattering experiments in a combined analysis. The (e,e') experiments were carried out at the 169 magnetic spectrometer at the S-DALINAC. Data were taken at a beam energy E e=70 MeV and scattering angles {theta}{sub e}=93 -165 . In dispersion-matching mode an energy resolution {delta}{sub E}=30-45 keV (full width at half maximum) was achieved. The (p,p') measurements were performed at iThemba LABS, South Africa, using a K600 magnetic spectrometer at a proton energy E p=200 MeV and scattering angles {theta}{sub p}=4.5 -26 . Typical energy resolutions were {delta}{sub E}{approx_equal}35 keV. The combined analysis reveals a dominant one-phonon structure of the transitions to the first and third 2{sup +} states, as well as an isovector character of the transition to the one-phonon mixed-symmetric state within the valence shell. Quantitatively consistent estimates of the one-phonon admixtures are obtained from both experimental probes when two-step contributions to the proton scattering cross sections are taken into account. In the second part of the thesis the line shape of the first excited 1/2{sup +} state in {sup 9}Be is studied. Spectra of the {sup 9}Be(e,e') reaction were measured at the S-DALINAC at an electron energy E e=73 MeV and scattering angles of 93 and 141 with high energy resolution up to excitation energies E{sub x}=8 MeV. The form factor of the first excited state has been extracted from the data. The astrophysical relevant {sup 9}Be({gamma},n) cross sections have been extracted from the (e,e') data. The

  20. Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

    Energy Technology Data Exchange (ETDEWEB)

    Kozyukhin, S., E-mail: sergkoz@igic.ras.ru [Russian Academy of Science, Institute of General and Inorganic Chemistry (Russian Federation); Golovchak, R. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Kovalskiy, A. [Lehigh University, Department of Materials Science and Engineering (United States); Shpotyuk, O. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Jain, H. [Lehigh University, Department of Materials Science and Engineering (United States)

    2011-04-15

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As{sub x}Se{sub 100-x}, As{sub x}S{sub 100-x}, Ge{sub x}Se{sub 100-x} and Ge{sub x}S{sub 100-x} chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

  1. Mixed-Status Immigrant Families in the United States: The Role of Social Justice in Intervention Research.

    Science.gov (United States)

    Whipps, Mackenzie D M; Yoshikawa, Hirokazu

    2016-01-01

    More than 4 million unauthorized parents of legal status children currently reside in the United States (Capps, Fix, & Zong, 2016). Developmental scientists and intervention researchers hoping to work with these mixed-status families face a myriad of challenges, largely generated from the population's policy-driven social exclusion. Despite the challenges, there is a moral imperative to work with and support parents and children currently living in mixed-status households. This chapter applies a social justice perspective, largely stemming from Prilleltensky's critical community psychological framework, to improve the relevance and usefulness of research on mixed-status families (Prilleltensky & Nelson, 1997). We discuss the utility of this social justice perspective in theory building, study design and implementation, and dissemination of findings regarding mixed-status families, with exemplars from recent research.

  2. MADE-in: a new aerosol microphysics submodel for global simulation of insoluble particles and their mixing state

    Directory of Open Access Journals (Sweden)

    V. Aquila

    2011-04-01

    Full Text Available Black carbon (BC and mineral dust are among the most abundant insoluble aerosol components in the atmosphere. When released, most BC and dust particles are externally mixed with other aerosol species. Through coagulation with particles containing soluble material and condensation of gases, the externally mixed particles may obtain a liquid coating and be transferred into an internal mixture. The mixing state of BC and dust aerosol particles influences their radiative and hygroscopic properties, as well as their ability of forming ice crystals.

    We introduce the new aerosol microphysics submodel MADE-in, implemented within the ECHAM/MESSy Atmospheric Chemistry global model (EMAC. MADE-in is able to track mass and number concentrations of BC and dust particles in their different mixing states, as well as particles free of BC and dust. MADE-in describes these three classes of particles through a superposition of seven log-normally distributed modes, and predicts the evolution of their size distribution and chemical composition. Six out of the seven modes are mutually interacting, allowing for the transfer of mass and number among them. Separate modes for the different mixing states of BC and dust particles in EMAC/MADE-in allow for explicit simulations of the relevant aging processes, i.e. condensation, coagulation and cloud processing. EMAC/MADE-in has been evaluated with surface and airborne measurements and mostly performs well both in the planetary boundary layer and in the upper troposphere and lowermost stratosphere.

  3. Generalized oscillator strengths for some higher valence-shell excitations of krypton atom

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ← 4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. (Phys. Rev. A 67 022703 (2003)). The differences between the experimental results and theoretical calculations show that more studies are needed.

  4. Valence space electron momentum spectroscopy of diborane

    Energy Technology Data Exchange (ETDEWEB)

    Wang Feng [Centre for Molecular Simulation, Swinburne University of Technology, P.O. Box 218, Hawthorn, Melbourne, Vic. 3122 (Australia)]. E-mail: fwang@swin.edu.au; Pang Wenning [Department of Physics, Polarization Physics Laboratory, Tsinghua University, Beijing 100084 (China); Huang Ming [Department of Physics, Polarization Physics Laboratory, Tsinghua University, Beijing 100084 (China)

    2006-05-15

    A non-classical mechanism of binding in diborane (B{sub 2} H{sub 6}) is derived quantum-mechanically (B3LYP/6-311++G**) using a dual-space analysis. High-resolution binding-energy spectra of diborane, generated using an outer-valence Green's-function and density-functional theory with a statistical average of model orbital potentials (SAOP), agree satisfactorily with experiment. Electron-correlation energies of diborane produce orbital-based variations in ionization energy in the valence space, but with negligible impact on the shape of only a{sub g} symmetry orbitals as indicated in momentum space. The present work indicates quantitatively that (a) the pair of three-centre banana-shaped B-H{sub b}-B bonds are more accurately described as one diamond-shaped bond with B-H{sub b}-B-H{sub b}, (b) all bonds in diborane are electron-deficient including the four equivalent B-H{sub t} bonds, (c) there is no pure B?B bond but contributions from all valence orbitals form an unconventional electron-deficient B-B bond, and (d) only two innermost valence orbitals - 2a{sub g} and 2b{sub 1u} - are sp{sup 2}-hybridized and no evidence indicates other valence orbitals of diborane to be hybridized.

  5. Coulomb Excitation of a Neutron-Rich $^{88}$Kr Beam Search for Mixed Symmetry States

    CERN Multimedia

    Andreoiu, C; Napiorkowski, P J; Iwanicki, J S

    2002-01-01

    We propose to use the ISOLDE/REX/MINIBALL/CD set-up to perform a Coulomb Excitation experiment with a $^{88}$Kr radioactive beam. The motivation includes a search for $Mixed$ $Symmetry$ states predicted by the IBM-2 model, gathering more spectroscopy data about the $^{88}$Kr nucleus and extending shape coexistence studies (performed previously by the proposers for neutron-deficient Kr isotopes) to the neutron-rich side. The proposed experiment will provide data complementary to the Coulomb Excitation of a relativistic $^{88}$Kr beam proposed by D. Tonev et al. for a RISING experiment. A total of 12 days of beam time is necessary for the experiment, equally divided into two runs. One run with a 2.2 MeV/A beam energy on a $^{48}$Ti target and a second run with the maximum available REX energy of 3.1 MeV/A on a $^{208}$Pb target are requested. Using either a UC$_{x}$ or ThC$_{x}$ fissioning primary target coupled with a plasma source by a cooled transfer line seems to be the best choice for the proposed experime...

  6. Morphology, Composition, and Mixing State of Individual Aerosol Particles in Northeast China during Wintertime

    Directory of Open Access Journals (Sweden)

    Liang Xu

    2017-02-01

    Full Text Available Northeast China is located in a high latitude area of the world and undergoes a cold season that lasts six months each year. Recently, regional haze episodes with high concentrations of fine particles (PM2.5 have frequently been occurring in Northeast China during the heating period, but little information has been available. Aerosol particles were collected in winter at a site in a suburban county town (T1 and a site in a background rural area (T2. Morphology, size, elemental composition, and mixing state of individual aerosol particles were characterized by transmission electron microscopy (TEM. Aerosol particles were mainly composed of organic matter (OM and S-rich and certain amounts of soot and K-rich. OM represented the most abundant particles, accounting for 60.7% and 53.5% at the T1 and T2 sites, respectively. Abundant spherical OM particles were likely emitted directly from coal-burning stoves. Soot decreased from 16.9% at the T1 site to 4.6% at the T2 site and sulfate particles decrease from 35.9% at the T2 site to 15.7% at the T1 site, suggesting that long-range transport air masses experienced more aging processes and produced more secondary particles. Based on our investigations, we proposed that emissions from coal-burning stoves in most rural areas of the west part of Northeast China can induce regional haze episodes.

  7. Nutritive value of pastures of Cynodon mixed with forage peanut in southwestern Paraná State

    Directory of Open Access Journals (Sweden)

    Magnos Fernando Ziech

    2015-08-01

    Full Text Available This study evaluated the nutritive value of pastures of Coastcross-1 and Tifton 85 mixed with increasing inclusion of forage peanut (0, 25, 50, 75% occupancy area, subjected to cuts, over two study years in Southwestern Paraná State. The experimental design was factorial (three factors distributed in randomized block. The factors were cultivars (2, the occupancy area of forage peanut (4 and seasons of cuts (5, with three replications. It was evaluated the percentage of crude protein, neutral detergent fiber and in vitro digestibility of dry matter of leaf blades, stem + sheath of grasses and available forage mass of pastures. Values of crude protein ranged from 17.0 to 20.4% and from 16.8 to 19.3% for the forage mass available of Coastcross-1 and Tifton 85, respectively. Higher digestibility values were found at the beginning of evaluations. On average, the Coastcross-1 showed better nutritive value compared to Tifton 85, and, the inclusion of forage peanut increased crude protein content in leaf blades of grasses studied, in the second year after planted.

  8. Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography

    Science.gov (United States)

    Stagno, J. R.; Liu, Y.; Bhandari, Y. R.; Conrad, C. E.; Panja, S.; Swain, M.; Fan, L.; Nelson, G.; Li, C.; Wendel, D. R.; White, T. A.; Coe, J. D.; Wiedorn, M. O.; Knoska, J.; Oberthuer, D.; Tuckey, R. A.; Yu, P.; Dyba, M.; Tarasov, S. G.; Weierstall, U.; Grant, T. D.; Schwieters, C. D.; Zhang, J.; Ferré-D'Amaré, A. R.; Fromme, P.; Draper, D. E.; Liang, M.; Hunter, M. S.; Boutet, S.; Tan, K.; Zuo, X.; Ji, X.; Barty, A.; Zatsepin, N. A.; Chapman, H. N.; Spence, J. C. H.; Woodson, S. A.; Wang, Y.-X.

    2017-01-01

    Riboswitches are structural RNA elements that are generally located in the 5‧ untranslated region of messenger RNA. During regulation of gene expression, ligand binding to the aptamer domain of a riboswitch triggers a signal to the downstream expression platform. A complete understanding of the structural basis of this mechanism requires the ability to study structural changes over time. Here we use femtosecond X-ray free electron laser (XFEL) pulses to obtain structural measurements from crystals so small that diffusion of a ligand can be timed to initiate a reaction before diffraction. We demonstrate this approach by determining four structures of the adenine riboswitch aptamer domain during the course of a reaction, involving two unbound apo structures, one ligand-bound intermediate, and the final ligand-bound conformation. These structures support a reaction mechanism model with at least four states and illustrate the structural basis of signal transmission. The three-way junction and the P1 switch helix of the two apo conformers are notably different from those in the ligand-bound conformation. Our time-resolved crystallographic measurements with a 10-second delay captured the structure of an intermediate with changes in the binding pocket that accommodate the ligand. With at least a 10-minute delay, the RNA molecules were fully converted to the ligand-bound state, in which the substantial conformational changes resulted in conversion of the space group. Such notable changes in crystallo highlight the important opportunities that micro- and nanocrystals may offer in these and similar time-resolved diffraction studies. Together, these results demonstrate the potential of ‘mix-and-inject’ time-resolved serial crystallography to study biochemically important interactions between biomacromolecules and ligands, including those that involve large conformational changes.

  9. Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography

    Science.gov (United States)

    Stagno, J. R.; Liu, Y.; Bhandari, Y. R.; Conrad, C. E.; Panja, S.; Swain, M.; Fan, L.; Nelson, G.; Li, C.; Wendel, D. R.; White, T. A.; Coe, J. D.; Wiedorn, M. O.; Knoska, J.; Oberthuer, D.; Tuckey, R. A.; Yu, P.; Dyba, M.; Tarasov, S. G.; Weierstall, U.; Grant, T. D.; Schwieters, C. D.; Zhang, J.; Ferré-D'Amaré, A. R.; Fromme, P.; Draper, D. E.; Liang, M.; Hunter, M. S.; Boutet, S.; Tan, K.; Zuo, X.; Ji, X.; Barty, A.; Zatsepin, N. A.; Chapman, H. N.; Spence, J. C. H.; Woodson, S. A.; Wang, Y.-X.

    2016-11-01

    Riboswitches are structural RNA elements that are generally located in the 5‧ untranslated region of messenger RNA. During regulation of gene expression, ligand binding to the aptamer domain of a riboswitch triggers a signal to the downstream expression platform. A complete understanding of the structural basis of this mechanism requires the ability to study structural changes over time. Here we use femtosecond X-ray free electron laser (XFEL) pulses to obtain structural measurements from crystals so small that diffusion of a ligand can be timed to initiate a reaction before diffraction. We demonstrate this approach by determining four structures of the adenine riboswitch aptamer domain during the course of a reaction, involving two unbound apo structures, one ligand-bound intermediate, and the final ligand-bound conformation. These structures support a reaction mechanism model with at least four states and illustrate the structural basis of signal transmission. The three-way junction and the P1 switch helix of the two apo conformers are notably different from those in the ligand-bound conformation. Our time-resolved crystallographic measurements with a 10-second delay captured the structure of an intermediate with changes in the binding pocket that accommodate the ligand. With at least a 10-minute delay, the RNA molecules were fully converted to the ligand-bound state, in which the substantial conformational changes resulted in conversion of the space group. Such notable changes in crystallo highlight the important opportunities that micro- and nanocrystals may offer in these and similar time-resolved diffraction studies. Together, these results demonstrate the potential of ‘mix-and-inject’ time-resolved serial crystallography to study biochemically important interactions between biomacromolecules and ligands, including those that involve large conformational changes.

  10. Entanglement of mixed quantum states for qubits and qudit in double photoionization of atoms

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, M., E-mail: bminakshi@yahoo.com [Department of Physics, Asansol Girls’ College, Asansol 713304 (India); Sen, S. [Department of Physics, Triveni Devi Bhalotia College, Raniganj 713347 (India)

    2015-08-15

    Highlights: • We study tripartite entanglement between two electronic qubits and an ionic qudit. • We study bipartite entanglement between any two subsystems of a tripartite system. • We have presented a quantitative application of entangled properties in Neon atom. - Abstract: Quantum entanglement and its paradoxical properties are genuine physical resources for various quantum information tasks like quantum teleportation, quantum cryptography, and quantum computer technology. The physical characteristic of the entanglement of quantum-mechanical states, both for pure and mixed, has been recognized as a central resource in various aspects of quantum information processing. In this article, we study the bipartite entanglement of one electronic qubit along with the ionic qudit and also entanglement between two electronic qubits. The tripartite entanglement properties also have been investigated between two electronic qubits and an ionic qudit. All these studies have been done for the single-step double photoionization from an atom following the absorption of a single photon without observing spin orbit interaction. The dimension of the Hilbert space of the qudit depends upon the electronic state of the residual photoion A{sup 2+}. In absence of SOI, when Russell–Saunders coupling (L–S coupling) is applicable, dimension of the qudit is equal to the spin multiplicity of A{sup 2+}. For estimations of entanglement and mixedness, we consider the Peres–Horodecki condition, concurrence, entanglement of formation, negativity, linear and von Neumann entropies. In case of L–S coupling, all the properties of a qubit–qudit system can be predicted merely with the knowledge of the spins of the target atom and the residual photoion.

  11. Description of the evolution of mixed-symmetry states in the N = 78 isotonic chain with IBM2

    Science.gov (United States)

    Zhang, Da-Li; Yuan, Shu-Qing; Ding, Bin-Gang

    2015-07-01

    The characteristics of the lowest mixed-symmetry states 2+ms and 1+ms for 132Xe, 134Ba and 136Ce in the even-even N = 78 isotones are investigated within the framework of the IBM2 model. The lowest mixed-symmetry state 2+ms levels for both a single isolated state in 132Xe and 136Ce and a fragmented state in 134Ba are reproduced by the predictions. The agreement between the IBM2 calculation and the experimental values is good for the B(E2) and B(M1) transition probabilities both quantitatively and qualitatively. The predicted summed B(M1) strength follows the experimental data, remaining nearly constant as a function of proton number along the chain of the N = 78 isotones. Supported by National Natural Science Foundation of China (11475062) and Natural Science Foundation of Zhejiang Province, China (KY6100135)

  12. Qualitative Contrast between Knowledge-Limited Mixed-State and Variable-Resources Models of Visual Change Detection

    Science.gov (United States)

    Nosofsky, Robert M.; Donkin, Chris

    2016-01-01

    We report an experiment designed to provide a qualitative contrast between knowledge-limited versions of mixed-state and variable-resources (VR) models of visual change detection. The key data pattern is that observers often respond "same" on big-change trials, while simultaneously being able to discriminate between same and small-change…

  13. Knowledge, illness perceptions and stated clinical practice behaviour in management of gout: a mixed methods study in general practice

    NARCIS (Netherlands)

    Spaetgens, B.; Pustjens, T.; Scheepers, L.E.; Janssens, H.J.E.M.; Linden, S. van der; Boonen, A.

    2016-01-01

    The objective of the present study is to explore knowledge, illness perceptions and stated practice behaviour in relation to gout in primary care. This is a mixed methods study among 32 general practitioners (GPs). The quantitative assessment included the Gout Knowledge Questionnaire (GKQ; range

  14. Transitioning to the Common Core State Standards for Mathematics: A Mixed Methods Study of Elementary Teachers' Experiences and Perspectives

    Science.gov (United States)

    Swars, Susan Lee; Chestnutt, Cliff

    2016-01-01

    This mixed methods study explored elementary teachers' (n = 73) experiences with and perspectives on the recently implemented Common Core State Standards for Mathematics (CCSS-Mathematics) at a high-needs, urban school. Analysis of the survey, questionnaire, and interview data reveals the findings cluster around: familiarity with and preparation…

  15. Memory effects of sleep, emotional valence, arousal and novelty in children.

    Science.gov (United States)

    Vermeulen, Marije C M; van der Heijden, Kristiaan B; Benjamins, Jeroen S; Swaab, Hanna; van Someren, Eus J W

    2017-03-02

    Effectiveness of memory consolidation is determined by multiple factors, including sleep after learning, emotional valence, arousal and novelty. Few studies investigated how the effect of sleep compares with (and interacts with) these other factors, of which virtually none are in children. The present study did so by repeated assessment of declarative memory in 386 children (45% boys) aged 9-11 years through an online word-pair task. Children were randomly assigned to either a morning or evening learning session of 30 unrelated word-pairs with positive, neutral or negative valenced cues and neutral targets. After immediately assessing baseline recognition, delayed recognition was recorded either 12 or 24 h later, resulting in four different assessment schedules. One week later, the procedure was repeated with exactly the same word-pairs to evaluate whether effects differed for relearning versus original novel learning. Mixed-effect logistic regression models were used to evaluate how the probability of correct recognition was affected by sleep, valence, arousal, novelty and their interactions. Both immediate and delayed recognition were worse for pairs with negatively valenced or less arousing cue words. Relearning improved immediate and delayed word-pair recognition. In contrast to these effects, sleep did not affect recognition, nor did sleep moderate the effects of arousal, valence and novelty. The findings suggest a robust inclination of children to specifically forget the pairing of words to negatively valenced cue words. In agreement with a recent meta-analysis, children seem to depend less on sleep for the consolidation of information than has been reported for adults, irrespective of the emotional valence, arousal and novelty of word-pairs.

  16. Parametrically Amplified Bright-state Polariton of Four- and Six-wave Mixing in an Optical Ring Cavity

    Science.gov (United States)

    Chen, Haixia; Zhang, Yiqi; Yao, Xin; Wu, Zhenkun; Zhang, Xun; Zhang, Yanpeng; Xiao, Min

    2014-01-01

    We report experimental studies of bright-state polaritons of four-wave mixing (FWM) and six-wave mixing (SWM) signals through cascade nonlinear optical parametric amplification processes in an atom-cavity composite system for the first time. Also, the coexisting cavity transmission modes of parametrically amplified FWM and SWM signals are observed. Finally, electromagnetically induced absorption by the FWM cavity modes in the probe beam is investigated. The investigations can find potential applications in multi-channel narrow-band long-distance quantum communication. PMID:24401795

  17. The cellular state determines the effect of melatonin on the survival of mixed cerebellar cell culture.

    Directory of Open Access Journals (Sweden)

    Daiane Gil Franco

    Full Text Available The constitutive activation of nuclear factor-κB (NF-κB, a key transcription factor involved in neuroinflammation, is essential for the survival of neurons in situ and of cerebellar granule cells in culture. Melatonin is known to inhibit the activation of NF-κB and has a cytoprotective function. In this study, we evaluated whether the cytoprotective effect of melatonin depends on the state of activation of a mixed cerebellar culture that is composed predominantly of granule cells; we tested the effect of melatonin on cultured rat cerebellar cells stimulated or not with lipopolysaccharide (LPS. The addition of melatonin (0.1 nM-1 µM reduced the survival of naïve cells while inhibiting LPS-induced cell death. Melatonin (100 nM transiently (15 min inhibited the nuclear translocation of both NF-κB dimers (p50/p50, p50/RelA and, after 60 min, increased the activation of p50/RelA. Melatonin-induced p50/RelA activity in naïve cells resulted in the transcription of inducible nitric oxide synthase (iNOS and the production of NO. Otherwise, in cultures treated with LPS, melatonin blocked the LPS-induced activation of p50/RelA and the reduction in p50/p50 levels and inhibited iNOS expression and NO synthesis. Therefore, melatonin in vehicle-treated cells induces cell death, while it protects against LPS-induced cytotoxicity. In summary, we confirmed that melatonin is a neuroprotective drug when cerebellar cells are challenged; however, melatonin can also lead to cell death when the normal balance of the NF-κB pathway is disturbed. Our data provide a mechanistic basis for understanding the influence of cell context on the final output response of melatonin.

  18. Thin-film superconducting rings in the critical state: the mixed boundary value approach

    Science.gov (United States)

    Brambilla, Roberto; Grilli, Francesco

    2015-02-01

    In this paper, we describe the critical state of a thin superconducting ring (and of a perfectly conducting ring as a limiting case) as a mixed boundary value problem. The disc is characterized by a three-part boundary division of the positive real axis, so this work is an extension of the procedure used in a previous work of ours for describing superconducting discs and strips, which are characterized by a two-part boundary division of the real axis. Here, we present the mathematical tools to solve this kind of problems—the Erdélyi-Kober operators—in a frame that can be immediately used. Contrary to the two-part problems considered in our previous work, three-part problems do not generally have analytical solutions and the numerical work takes on a significant heaviness. Nevertheless, this work is remunerated by three clear advantages: firstly, all the cases are afforded in the same way, without the necessity of any brilliant invention or ability; secondly, in the case of superconducting rings, the penetration of the magnetic field in the internal/external rims is a result of the method itself and does not have to be imposed, as it is commonly done with other methods presented in the literature; thirdly, the method can be extended to investigate even more complex cases (four-part problems). In this paper, we consider the cases of rings in uniform field and with transport current, with or without flux trapping in the hole and the case without net current, corresponding to a cut ring (washer), as used in some SQUID applications.

  19. Influence of biomass burning on mixing state of sub-micron aerosol particles in the North China Plain

    Science.gov (United States)

    Kecorius, Simonas; Ma, Nan; Teich, Monique; van Pinxteren, Dominik; Zhang, Shenglan; Gröβ, Johannes; Spindler, Gerald; Müller, Konrad; Iinuma, Yoshiteru; Hu, Min; Herrmann, Hartmut; Wiedensohler, Alfred

    2017-09-01

    Particulate emissions from crop residue burning decrease the air quality as well as influence aerosol radiative properties on a regional scale. The North China Plain (NCP) is known for the large scale biomass burning (BB) of field residues, which often results in heavy haze pollution episodes across the region. We have been able to capture a unique BB episode during the international CAREBeijing-NCP intensive field campaign in Wangdu in the NCP (38.6°N, 115.2°E) from June to July 2014. It was found that aerosol particles originating from this BB event showed a significantly different mixing state compared with clean and non-BB pollution episodes. BB originated particles showed a narrower probability density function (PDF) of shrink factor (SF). And the maximum was found at shrink factor of 0.6, which is higher than in other episodes. The non-volatile particle number fraction during the BB episode decreased to 3% and was the lowest measured value compared to all other predefined episodes. To evaluate the influence of particle mixing state on aerosol single scattering albedo (SSA), SSA at different RHs was simulated using the measured aerosol physical-chemical properties. The differences between the calculated SSA for biomass burning, clean and pollution episodes are significant, meaning that the variation of SSA in different pollution conditions needs to be considered in the evaluation of aerosol direct radiative effects in the NCP. And the calculated SSA was found to be quite sensitive on the mixing state of BC, especially at low-RH condition. The simulated SSA was also compared with the measured values. For all the three predefined episodes, the measured SSA are very close to the calculated ones with assumed mixing states of homogeneously internal and core-shell internal mixing, indicating that both of the conception models are appropriate for the calculation of ambient SSA in the NCP.

  20. Affective Priming with Associatively Acquired Valence

    Science.gov (United States)

    Aguado, Luis; Pierna, Manuel; Saugar, Cristina

    2005-01-01

    Three experiments explored the effect of affectively congruent or incongruent primes on evaluation responses to positive or negative valenced targets (the "affective priming" effect). Experiment 1 replicated the basic affective priming effect with Spanish nouns: reaction time for evaluative responses (pleasant/unpleasant) were slower on…