Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

KAUST Repository

Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo-Wei; Wu, Jishan

2014-01-01

Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

KAUST Repository

Sun, Zhe

2014-08-08

Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

A toy model to investigate the existence of excitons in the ground state of strongly-correlated semiconductor

Science.gov (United States)

Karima, H. R.; Majidi, M. A.

2018-04-01

Excitons, quasiparticles associated with bound states between an electron and a hole and are typically created when photons with a suitable energy are absorbed in a solid-state material. We propose to study a possible emergence of excitons, created not by photon absorption but the effect of strong electronic correlations. This study is motivated by a recent experimental study of a substrate material SrTiO3 (STO) that reveals strong exitonic signals in its optical conductivity. Here we conjecture that some excitons may already exist in the ground state as a result of the electronic correlations before the additional excitons being created later by photon absorption. To investigate the existence of excitons in the ground state, we propose to study a simple 4-energy-level model that mimics a situation in strongly-correlated semiconductors. The four levels are divided into two groups, lower and upper groups separated by an energy gap, Eg , mimicking the valence and the conduction bands, respectively. Further, we incorporate repulsive Coulomb interactions between the electrons. The model is then solved by exact diagonalization method. Our result shows that the toy model can demonstrate band gap widening or narrowing and the existence of exciton in the ground state depending on interaction parameter values.

The properties of 4'-N,N-dimethylaminoflavonol in the ground and excited states

Science.gov (United States)

Moroz, V. V.; Chalyi, A. G.; Roshal, A. D.

2008-09-01

The mechanism of protonation of 4-N,N-dimethylaminoflavonol and the structure of its protolytic forms in the ground and excited states were studied by electron absorption and fluorescence (steady-state and time-resolved) spectroscopy and with the use of the RM1 quantum-chemical method. A comparison of equilibrium constants and the theoretical enthalpies of formation showed that excitation should be accompanied by the inversion of the basicity of the electron acceptor groups of this compound and, as a consequence, changes in the structure of its monocationic form. An analysis of the spectral parameters of the protolytic 4-N,N-dimethylaminoflavonol forms, however, showed that their structure and the sequence of protonation in the excited state were the same as in the ground state. Changes in the structure of the monocation in the excited state were not observed because of the fast radiationless deactivation of this form and the occurrence of excited state intramolecular proton transfer in aprotic solvents.

Graphene ground states

Science.gov (United States)

Friedrich, Manuel; Stefanelli, Ulisse

2018-06-01

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.

Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′ and Excited (A∼1A′′ Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

Directory of Open Access Journals (Sweden)

Anyang Li

2012-01-01

Full Text Available Ab initio potential energy surfaces for the ground (X̃1A′ and excited (A˜A′′1 electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

Absorption and emission spectroscopic characterisation of a pyrene-flavin dyad

International Nuclear Information System (INIS)

Shirdel, J.; Penzkofer, A.; Prochazka, R.; Shen, Z.; Strauss, J.; Daub, J.

2007-01-01

The pyrene-flavin (isoalloxazine) dyad, PFD {C 44 H 31 N 5 O 5 ; CA Index name: 1-pyrenepropanoic acid, α-[[4,10-dihydro-2,4-dioxo-10- phenylbenzo[g]pteridin-3(2H)-yl)acetyl]amino]-, phenylmethyl ester (αR)-(9Cl); CA Registry number: 618907-57-6}, dissolved in either dichloromethane or acetonitrile is characterized by absorption and emission spectroscopy. Absorption cross-section spectra, stimulated emission cross-section spectra, fluorescence quantum distributions, quantum yields, and degrees of fluorescence polarisation are determined. The fluorescence decay after femtosecond pulse excitation is determined by fluorescence up-conversion. The ground-state absorption recovery is determined by picosecond pump and probe transmission measurements. The dye photo-stability is investigated by observation of absorption spectral changes due to prolonged blue-light excitation. The absorption spectrum of PFD dyad resembles the superposition of the absorption of isoalloxazine (flavin) and 1-methylpyrene. Long-wavelength photo-excitation of the flavin moiety causes fluorescence quenching by ground-state electron transfer from pyrene to isoalloxazine. Short-wavelength photo-excitation of the pyrene moiety causes (i) excited-state electron transfer from pyrene to isoalloxazine, and (ii) Foerster-type energy transfer from pyrene to flavin followed by ground-state electron transfer from pyrene to flavin.

Ground state depletion – A step towards mid-IR lasing of doped silver halides

Energy Technology Data Exchange (ETDEWEB)

Tsur, Yuval, E-mail: yuvaltsu@post.tau.ac.il [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel); Goldring, Sharone [Applied Physics Division, Soreq NRC, Yavne 81800 (Israel); Galun, Ehud [DDR& D, Ministry of Defense (Israel); Katzir, Abraham [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel)

2016-07-15

We show for the first time ground state absorption saturation in a doped silver halide crystal (AgCl{sub x}Br{sub 1−x}), specifically with cobalt. Spectroscopic studies showed absorption bands in the 1.4–2.5 μm region and emission bands in the 3.8–5.0 μm region, with a 1.5 ms lifetime at low temperatures. Absorption saturation indicates a good low and room temperature lasing feasibility at 4.1 μm. In addition, a comparison of cobalt, nickel and iron as dopants is presented. These doped silver halide crystals can be extruded to form optical fibers, possibly introducing a new family of fiber lasers for the middle infrared.

Ground states of a spin-boson model

International Nuclear Information System (INIS)

Amann, A.

1991-01-01

Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined

Excited-state intramolecular proton transfer of 2-acetylindan-1,3-dione studied by ultrafast absorption and fluorescence spectroscopy

Directory of Open Access Journals (Sweden)

Pramod Kumar Verma

2016-03-01

Full Text Available We employ transient absorption from the deep-UV to the visible region and fluorescence upconversion to investigate the photoinduced excited-state intramolecular proton-transfer dynamics in a biologically relevant drug molecule, 2-acetylindan-1,3-dione. The molecule is a ß-diketone which in the electronic ground state exists as exocyclic enol with an intramolecular H-bond. Upon electronic excitation at 300 nm, the first excited state of the exocyclic enol is initially populated, followed by ultrafast proton transfer (≈160 fs to form the vibrationally hot endocyclic enol. Subsequently, solvent-induced vibrational relaxation takes place (≈10 ps followed by decay (≈390 ps to the corresponding ground state.

Factors Contributing to Cognitive Absorption and Grounded Learning Effectiveness in a Competitive Business Marketing Simulation

Science.gov (United States)

Baker, David Scott; Underwood, James, III; Thakur, Ramendra

2017-01-01

This study aimed to establish a pedagogical positioning of a business marketing simulation as a grounded learning teaching tool and empirically assess the dimensions of cognitive absorption related to grounded learning effectiveness in an iterative business simulation environment. The method/design and sample consisted of a field study survey…

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

Science.gov (United States)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Induced quadrupolar singlet ground state of praseodymium in a modulated pyrochlore

Science.gov (United States)

van Duijn, J.; Kim, K. H.; Hur, N.; Ruiz-Bustos, R.; Adroja, D. T.; Bridges, F.; Daoud-Aladine, A.; Fernandez-Alonso, F.; Wen, J. J.; Kearney, V.; Huang, Q. Z.; Cheong, S.-W.; Perring, T. G.; Broholm, C.

2017-09-01

The complex structure and magnetism of Pr2 -xBixRu2O7 was investigated by neutron scattering and extended x-ray absorption fine structure. Pr has an approximate doublet ground state and the first excited state is a singlet. While the B -site (Ru) is well ordered throughout, this is not the case for the A -site (Pr/Bi). A broadened distribution for the Pr-O2 bond length at low temperature indicates the Pr environment varies from site to site even for x =0 . The environment about the Bi site is highly disordered ostensibly due to the 6 s lone pairs on Bi3 +. Correspondingly, we find that the non-Kramers doublet ground-state degeneracy, otherwise anticipated for Pr in the pyrochlore structure, is lifted so as to produce a quadrupolar singlet ground state with a spatially varying energy gap. For x =0 , below TN, the Ru sublattice orders antiferromagnetically, with propagation vector k =(0 ,0 ,0 ) as for Y2Ru2O7 . No ordering associated with the Pr sublattice is observed down to 100 mK. The low-energy magnetic response of Pr2 -xBixRu2O7 features a broad spectrum of magnetic excitations associated with inhomogeneous splitting of the Pr quasidoublet ground state. For x =0 (x =0.97 ), the spectrum is temperature dependent (independent). It appears disorder associated with Bi alloying enhances the inhomogeneous Pr crystal-field level splitting so that intersite interactions become irrelevant for x =0.97 . The structural complexity for the A -site may be reflected in the hysteretic uniform magnetization of B -site ruthenium in the Néel phase.

Para-quinodimethane-bridged perylene dimers and pericondensed quaterrylenes: The effect of the fusion mode on the ground states and physical properties

KAUST Repository

Das, Soumyajit

2014-07-23

Polycyclic hydrocarbon compounds with a singlet biradical ground state show unique physical properties and promising material applications; therefore, it is important to understand the fundamental structure/biradical character/physical properties relationships. In this study, para-quinodimethane (p-QDM)-bridged quinoidal perylene dimers 4 and 5 with different fusion modes and their corresponding aromatic counterparts, the pericondensed quaterrylenes 6 and 7, were synthesized. Their ground-state electronic structures and physical properties were studied by using various experiments assisted with DFT calculations. The proaromatic p-QDM-bridged perylene monoimide dimer 4 has a singlet biradical ground state with a small singlet/triplet energy gap (-2.97 kcalmol-1), whereas the antiaromatic s-indacene-bridged N-annulated perylene dimer 5 exists as a closed-shell quinoid with an obvious intramolecular charge-transfer character. Both of these dimers showed shorter singlet excited-state lifetimes, larger two-photon-absorption cross sections, and smaller energy gaps than the corresponding aromatic quaterrylene derivatives 6 and 7, respectively. Our studies revealed how the fusion mode and aromaticity affect the ground state and, consequently, the photophysical properties and electronic properties of a series of extended polycyclic hydrocarbon compounds. A matter of fusion mode! Fusion of a para-quinodimethane (p-QDM) subunit at the peri and β positions of perylene dimers leads to systems with different ground states, that is, open and closed shell (see picture). These systems showed large two-photon absorption cross sections and ultrafast excited-state dynamics relative to their corresponding pericondensed aromatic quaterrylene counterparts. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of trace elements in ground water by two preconcentration methods using atomic absorption spectrometry

International Nuclear Information System (INIS)

Elhag, A. Y.

2004-01-01

This is a comparative study between two different methods of preconcentration done to separate the trace elements cadmium, nickel. chromium, manganese, copper, zinc, and lead in drinking (ground) water samples taken from different locations in Gezira State, central Sudan (the map); these methods are (coprecipitation) with aluminium hydroxide and by Ammonium Pyrrolidine Dithiocarbamate (APDC) using Methyl Isobutyl Ketone (MIBK) as an organic solvent; and subsequent analysis by Atomic Absorption Spectrometry (AAS) for both methods. The result of comparison showed the superiority of the (APDC) coprecipitation method over the aluminium hydroxide coprecipitation method in the total percentage recoveries of the studied trace elements in drinking (ground) water samples, such results confirm previous studies. This study also involves direct analysis of these water samples by atomic absorption spectrometry to determine the concentrations of trace elements Cadmium, Nickel, Chromium, Manganese, Copper, Zinc and Lead and compare it to the corresponding guide line values described by the World Health Organization and the maximum concentrations of trace elements in drinking water permitted by the Sudanese Standards and Metrology Organizations (SSMO), where the concentrations of some elements in some samples were found to be different than the described values by both of the organizations. The study includes a trial to throw light on the effect of the proximity of the water samples sources to the Blue Nile river on its trace elements concentrations; no relation was proved to exist in that respect.(Author)

Pump-dump-probe and pump-repump-probe ultrafast spectroscopy resolves cross section of an early ground state intermediate and stimulated emission in the photoreactions of the Pr ground state of the cyanobacterial phytochrome Cph1.

Science.gov (United States)

Fitzpatrick, Ann E; Lincoln, Craig N; van Wilderen, Luuk J G W; van Thor, Jasper J

2012-01-26

The primary photoreactions of the red absorbing ground state (Pr) of the cyanobacterial phytochrome Cph1 from Synechocystis PCC 6803 involve C15═C16 Z-E photoisomerization of its phycocyanobilin chromophore. The first observable product intermediate in pump-probe measurements of the photocycle, "Lumi-R", is formed with picosecond kinetics and involves excited state decay reactions that have 3 and 14 ps time constants. Here, we have studied the photochemical formation of the Lumi-R intermediate using multipulse picosecond visible spectroscopy. Pump-dump-probe (PDP) and pump-repump-probe (PRP) experiments were carried out by employing two femtosecond visible pulses with 1, 14, and 160 ps delays, together with a broadband dispersive visible probe. The time delays between the two excitation pulses have been selected to allow interaction with the dominant (3 and 14 ps) kinetic phases of Lumi-R formation. The frequency dependence of the PDP and PRP amplitudes was investigated at 620, 640, 660, and 680 nm, covering excited state absorption (λ(max) = 620 nm), ground state absorption (λ(max) = 660 nm), and stimulated emission (λ(max) = 680 nm) cross sections. Experimental double difference transient absorbance signals (ΔΔOD), from the PDP and PRP measurements, required corrections to remove contributions from ground state repumping. The sensitivity of the resulting ΔΔOD signals was systematically investigated for possible connectivity schemes and photochemical parameters. When applying a homogeneous (sequentially decaying) connectivity scheme in both the 3 and 14 ps kinetic phases, evidence for repumping of an intermediate that has an electronic ground state configuration (GSI) is taken from the dump-induced S1 formation with 620, 640, and 660 nm wavelengths and 1 and 14 ps repump delays. Evidence for repumping a GSI is also seen, for the same excitation wavelengths, when imposing a target connectivity scheme proposed in the literature for the 1 ps repump delay. In

Anomalies in resonant absorption line profiles of atoms with large hyperfine splitting

International Nuclear Information System (INIS)

Parkhomenko, A.I.; Pod'yachev, S.P.; Privalov, T.I.; Shalagin, A.M.

1997-01-01

We examine a monochromatic absorption line in the velocity-nonselective excitation of atoms when the components of the hyperfine stricture of the electronic ground states are optically pumped. We show that the absorption lines possess unusual substructures for some values of the hyperfine splitting of the ground state (which exceed the Doppler absorption linewidth severalfold). These substructures in the absorption spectrum are most apparent if the hyperfine structure of the excited electronic state is taken into account. We calculate the absorption spectra of monochromatic light near the D 1 and D 2 lines of atomic rubidium 85,87 Rb. With real hyperfine splitting taken into account, the D 1 and D 2 lines are modeled by 4- and 6-level diagrams, respectively. Finally, we show that atomic rubidium vapor can be successfully used to observe the spectral features experimentally

Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

KAUST Repository

Luo, Ding

2014-01-01

Polycyclic hydrocarbons (PHs) with a singlet biradical ground state have recently attracted extensive interest in physical organic chemistry and materials science. Replacing the carbon radical center in the open-shell PHs with a more electronegative nitrogen atom is expected to result in the more stable aminyl radical. In this work, two kinetically blocked stable/persistent derivatives (1 and 2) of indolo[2,3-b]carbazole, an isoelectronic structure of the known indeno[2,1-b]fluorene, were synthesized and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate biradical character (y0 = 0.269) and a small singlet-triplet energy gap (ΔES-T ≅ -1.78 kcal mol-1), while the more extended dibenzo-indolo[2,3-b]carbazole 2 exhibits a quinoidal closed-shell ground state. The difference can be explained by considering the number of aromatic sextet rings gained from the closed-shell to the open-shell biradical resonance form, that is to say, two for compound 1 and one for compound 2, which determines their different biradical characters. The optical and electronic properties of 2 and the corresponding aromatic precursors were investigated by one-photon absorption, transient absorption and two-photon absorption (TPA) spectroscopies and electrochemistry. Amphoteric redox behaviour, a short excited lifetime and a moderate TPA cross section were observed for 2, which can be correlated to its antiaromaticity and small biradical character. Compound 2 showed high reactivity to protic solvents due to its extremely low-lying LUMO energy level. Unusual oxidative dimerization was also observed for the unblocked dihydro-indolo[2,3-b]carbazole precursors 6 and 11. Our studies shed light on the rational design of persistent aminyl biradicals with tunable properties in the future. This journal

The effect of regional variation of seismic wave attenuation on the strong ground motion from earthquakes

Energy Technology Data Exchange (ETDEWEB)

Chung, D H; Bernreuter, D L

1981-10-01

Attenuation is caused by geometric spreading and absorption. Geometric spreading is almost independent of crustal geology and physiographic region, but absorption depends strongly on crustal geology and the state of the earth's upper mantle. Except for very high frequency waves, absorption does not affect ground motion at distances less than about 25 to 50 km. Thus, in the near-field zone, the attenuation in the eastern United States is similar to that in the western United States. Beyond the near field, differences in ground motion can best be accounted for by differences in attenuation caused by differences in absorption. The stress drop of eastern earthquakes may be higher than for western earthquakes of the same seismic moment, which would affect the high-frequency spectral content. But we believe this factor is of much less significance than differences in absorption in explaining the differences in ground motion between the East and the West. The characteristics of strong ground motion in the conterminous United States are discussed in light of these considerations, and estimates are made of the epicentral ground motions in the central and eastern United States. (author)

Ground states of quantum spin systems

International Nuclear Information System (INIS)

Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.

1978-07-01

The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume

Stable tetrabenzo-Chichibabin's hydrocarbons: Tunable ground state and unusual transition between their closed-shell and open-shell resonance forms

KAUST Repository

Zeng, Zebing

2012-09-05

Stable open-shell polycyclic aromatic hydrocarbons (PAHs) are of fundamental interest due to their unique electronic, optical, and magnetic properties and promising applications in materials sciences. Chichibabin\\'s hydrocarbon as a classical open-shell PAH has been investigated for a long time. However, most of the studies are complicated by their inherent high reactivity. In this work, two new stable benzannulated Chichibabin\\'s hydrocarbons 1-CS and 2-OS were prepared, and their electronic structure and geometry in the ground state were studied by various experiments (steady-state and transient absorption spectra, NMR, electron spin resonance (ESR), superconducting quantum interference device (SQUID), FT Raman, X-ray crystallographic etc.) and density function theory (DFT) calculations. 1-CS and 2-OS exhibited tunable ground states, with a closed-shell quinoidal structure for 1-CS and an open-shell biradical form for 2-OS. Their corresponding excited-state forms 1-OS and 2-CS were also chemically approached and showed different decay processes. The biradical 1-OS displayed an unusually slow decay to the ground state (1-CS) due to a large energy barrier (95 ± 2.5 kJ/mol) arising from severe steric hindrance during the transition from an orthogonal biradical form to a butterfly-like quinoidal form. The quick transition from the quinoidal 2-CS (excited state) to the orthogonal biradicaloid 2-OS (ground state) happened during the attempted synthesis of 2-CS. Compounds 1-CS and 2-OS can be oxidized into stable dications by FeCl 3 and/or concentrated H 2SO 4. The open-shell 2-OS also exhibited a large two-photon absorption (TPA) cross section (760 GM at 1200 nm). © 2012 American Chemical Society.

On the ground state of Yang-Mills theory

International Nuclear Information System (INIS)

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-01-01

Highlights: → The ground state overlap for sets of meson potential trial states is measured. → Non-uniform gluonic distributions are probed via Wilson loop operator. → The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

Induced absorption and stimulated emission in a driven two-level atom

International Nuclear Information System (INIS)

Mavroyannis, C.

1992-01-01

We have considered the induced processes that occur in a driven two-level atom, where a laser photon is absorbed and emitted by the ground and by the excited states of the atom, respectively. In the low-intensity limit of the laser field, the induced spectra arising when a laser photon is absorbed by the ground state of the atom consist of two peaks describing induced absorption and stimulated-emission processes, respectively, where the former prevails over the latter. Asymmetry of the spectral lines occurs at off-resonance and its extent depends on the detuning of the laser field. The physical. process where a laser photon is emitted by the excited state is the reverse of that arising from the absorption of a laser photon by the ground state of the atom. The former differs from the latter in that the emission of a laser photon by the excited state occurs in the low frequency regime and that the stimulated-emission process prevails over that of the induced absorption. In this case, amplification of ultrashort pulses is likely to occur without the need of population inversion between the optical transitions. The computed spectra are graphically presented and discussed. (author)

The Role of Trait and State Absorption in the Enjoyment of Music

Science.gov (United States)

2016-01-01

Little is known about the role of state versus trait characteristics on our enjoyment of music. The aim of this study was to investigate the influence of state and trait absorption upon preference for music, particularly preference for music that evokes negative emotions. The sample consisted of 128 participants who were asked to listen to two pieces of self-selected music and rate the music on variables including preference and felt and expressed emotions. Participants completed a brief measure of state absorption after listening to each piece, and a trait absorption inventory. State absorption was strongly positively correlated with music preference, whereas trait absorption was not. Trait absorption was related to preference for negative emotions in music, with chi-square analyses demonstrating greater enjoyment of negative emotions in music among individuals with high trait absorption. This is the first study to show that state and trait absorption have separable and distinct effects on a listener’s music experience, with state characteristics impacting music enjoyment in the moment, and trait characteristics influencing music preference based on its emotional content. PMID:27828970

The Role of Trait and State Absorption in the Enjoyment of Music.

Science.gov (United States)

Hall, Sarah E; Schubert, Emery; Wilson, Sarah J

2016-01-01

Little is known about the role of state versus trait characteristics on our enjoyment of music. The aim of this study was to investigate the influence of state and trait absorption upon preference for music, particularly preference for music that evokes negative emotions. The sample consisted of 128 participants who were asked to listen to two pieces of self-selected music and rate the music on variables including preference and felt and expressed emotions. Participants completed a brief measure of state absorption after listening to each piece, and a trait absorption inventory. State absorption was strongly positively correlated with music preference, whereas trait absorption was not. Trait absorption was related to preference for negative emotions in music, with chi-square analyses demonstrating greater enjoyment of negative emotions in music among individuals with high trait absorption. This is the first study to show that state and trait absorption have separable and distinct effects on a listener's music experience, with state characteristics impacting music enjoyment in the moment, and trait characteristics influencing music preference based on its emotional content.

Search for the QCD ground state

International Nuclear Information System (INIS)

Reuter, M.; Wetterich, C.

1994-05-01

Within the Euclidean effective action approach we propose criteria for the ground state of QCD. Despite a nonvanishing field strength the ground state should be invariant with respect to modified Poincare transformations consisting of a combination of translations and rotations with suitable gauge transformations. We have found candidate states for QCD with four or more colours. The formation of gluon condensates shows similarities with the Higgs phenomenon. (orig.)

On-demand single-photon state generation via nonlinear absorption

International Nuclear Information System (INIS)

Hong Tao; Jack, Michael W.; Yamashita, Makoto

2004-01-01

We propose a method for producing on-demand single-photon states based on collision-induced exchanges of photons and unbalanced linear absorption between two single-mode light fields. These two effects result in an effective nonlinear absorption of photons in one of the modes, which can lead to single-photon states. A quantum nonlinear attenuator based on such a mechanism can absorb photons in a normal input light pulse and terminate the absorption at a single-photon state. Because the output light pulses containing single photons preserve the properties of the input pulses, we expect this method to be a means for building a highly controllable single-photon source

Is the ground state of Yang-Mills theory Coulombic?

Science.gov (United States)

Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.

2008-08-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.

The origin of electromagnetically induced absorption

International Nuclear Information System (INIS)

Park, Jong Dae; Hwang, Sung Tae; Lee, Ho Seong; Park, Sung Jong; Cho, Hyuck; Choi, Won Sik

2000-01-01

Recently, there have been a lot of interests in the coherence superposition of atomic states which are formed by laser fields. Coherent population trapping(CTP), electromagnetically induced transparency(EIT), enhancement of the refractive index without absorption, lasing without inversion(LWI), and electromagnetically induced absorption(EIA) are the examples where coherence effects are important. Previously, the spontaneous transfer of the light-induced coherence from the excited level to the ground one was emphasized for the essential ingredient for electromagnetically induced absorption. In this paper, we have considered a case where linearly polarized coupling laser and probe laser are applied to the same degenerated ground and excited levels. We have solved the master equations for density matrix using time varying Hamiltonian and studied the absorption spectra at various conditions. We demonstrate that EIA can be observed without spontaneous transfer of the light-induced coherence in F g = 1 -> F e = 2 D2 transitions of Hydrogen atoms

Is the ground state of Yang-Mills theory Coulombic?

OpenAIRE

Heinzl, Thomas; Ilderton, Anton; Langfeld, Kurt; Lavelle, Martin; Lutz, Wolfgang; McMullan, David

2008-01-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-abelian Coulomb fields is found to have a good overlap with the ground state for all ch...

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, Jie; Li, Xiao-Ping; Sessler, A.M.

1993-01-01

In order to employ Molecular Dynamics method, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, Jie; Li, Xiao-Ping

1993-01-01

In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Schiffer et al. depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, J.; Li, X.P.

1993-01-01

In order to employ the Molecular Dynamics method, commonly used in condensed matter physics, the authors have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. They include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

α-decay half-lives of some nuclei from ground state to ground state using different nuclear potential

Directory of Open Access Journals (Sweden)

Akrawy Dashty T.

2018-01-01

Full Text Available Theoretical α-decay half-lives of some nuclei from ground state to ground state are calculated using different nuclear potential model including Coulomb proximity potential (CPPM, Royer proximity potential and Broglia and Winther 1991. The calculated values comparing with experimental data, it is observed that the CPPM model is in good agreement with the experimental data.

Nuclear ground state

International Nuclear Information System (INIS)

Negele, J.W.

1975-01-01

The nuclear ground state is surveyed theoretically, and specific suggestions are given on how to critically test the theory experimentally. Detailed results on 208 Pb are discussed, isolating several features of the charge density distributions. Analyses of 208 Pb electron scattering and muonic data are also considered. 14 figures

Resonance absorption spectroscopy for laser-ablated lanthanide atom. (1) Optimized experimental conditions for isotope-selective absorption of gadolinium (Contract research)

International Nuclear Information System (INIS)

Miyabe, Masabumi; Oba, Masaki; Iimura, Hideki; Akaoka, Katsuaki; Maruyama, Yoichiro; Wakaida, Ikuo; Watanabe, Kazuo

2008-06-01

For remote isotope analysis of low-decontaminated TRU fuel, we are developing an analytical technique on the basis of the resonance absorption spectroscopy for the laser-ablation plume. To improve isotopic selectivity and detection sensitivity of this technique, we measured absorption spectra of Gd atom with various plume production conditions (ablation laser intensity, ambient gas and its pressure) and observation conditions (transition, probe height from sample, observation timing). As a result, high resolution spectrum was obtained from the observation of slow component of the plume produced under low-pressure rare-gas ambient. The observed narrowest linewidth of about 0.85GHz was found to be close to the Doppler width estimated for Gd atom of room temperature. Furthermore, relaxation rate of higher meta-stable state was found to be higher than that of ground state, suggesting that use of the transition arising from ground state or lower meta-stable state is preferable for highly sensitive isotope analysis. (author)

Depletion of the vibrational ground state of CH4 in absorption spectroscopy at 3.4 μm in N2 and air in the 1-100 Torr range

Science.gov (United States)

Hausmaninger, Thomas; Zhao, Gang; Ma, Weiguang; Axner, Ove

2018-01-01

A model presented in an accompanying work predicts that mid-IR absorption signals from methane in trace concentrations in various buffer gases detected at pressures in the 1-100 Torr range can be reduced and distorted due to depletion of the vibrational ground state if the molecules are exposed to laser powers in the tens of mW range or above. This work provides experimental evidence of such depletion in a resonant cavity under a variety of conditions, e.g. for intracavity laser powers up to 2 W and for buffer gases of N2 or dry air, and verifies the applicability of the model. It was found that the degree of depletion is significantly larger in N2 than dry air, and that it increases with pressure for pressures up to around 10 Torr (attributed to a decreased diffusion rate) but decreases with pressure for pressures above 20 Torr (caused by an increased collisional vibrational decay rate). The maximum degree of depletion (∼80%) was obtained for methane in N2 at around 15 Torr. This implies that absorption spectrometry of methane can experience significant non-linear dependencies on laser power, pressure, as well as buffer gas composition. It is shown that depletion takes place also in 13CH4, which verifies the applicability of the model also for this isotopologue, and that NICE-OHMS signals detected in absorption phase are less affected by depletion than in dispersion. It was concluded that the absorption mode of detection can provide concentration assessments that are virtually free of influence of depletion for intracavity powers below 0.8 W.

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

Science.gov (United States)

Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

2014-09-09

The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

Classical many-particle systems with unique disordered ground states

Science.gov (United States)

Zhang, G.; Stillinger, F. H.; Torquato, S.

2017-10-01

Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.

Cavity optomechanics -- beyond the ground state

Science.gov (United States)

Meystre, Pierre

2011-05-01

The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.

On the ground state of Yang-Mills theory

OpenAIRE

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-01-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state ...

On the ground state of Yang-Mills theory

Science.gov (United States)

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-08-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

Ground-state magneto-optical resonances in cesium vapor confined in an extremely thin cell

International Nuclear Information System (INIS)

Andreeva, C.; Cartaleva, S.; Petrov, L.; Slavov, D.; Atvars, A.; Auzinsh, M.; Blush, K.

2007-01-01

Experimental and theoretical studies are presented related to the ground-state magneto-optical resonance observed in cesium vapor confined in an extremely thin cell (ETC), with thickness equal to the wavelength of the irradiating light. It is shown that utilization of the ETC allows one to examine the formation of a magneto-optical resonance on the individual hyperfine transitions, thus distinguishing processes resulting in dark (reduced absorption) or bright (enhanced absorption) resonance formation. We report experimental evidence of bright magneto-optical resonance sign reversal in Cs atoms confined in an ETC. A theoretical model is proposed based on the optical Bloch equations that involves the elastic interaction processes of atoms in the ETC with its walls, resulting in depolarization of the Cs excited state, which is polarized by the exciting radiation. This depolarization leads to the sign reversal of the bright resonance. Using the proposed model, the magneto-optical resonance amplitude and width as a function of laser power are calculated and compared with the experimental ones. The numerical results are in good agreement with those of experiment

Quinoidal Oligo(9,10-anthryl)s with Chain-Length-Dependent Ground States: A Balance between Aromatic Stabilization and Steric Strain Release

KAUST Repository

Lim, Zhenglong

2015-11-12

Quinoidal π-conjugated polycyclic hydrocarbons have attracted intensive research interest due to their unique optical/electronic properties and possible magnetic activity, which arises from a thermally excited triplet state. However, there is still lack of fundamental understanding on the factors that determine the electronic ground states. Herein, by using quinoidal oligo(9,10-anthryl)s, it is demonstrated that both aromatic stabilisation and steric strain release play balanced roles in determining the ground states. Oligomers with up to four anthryl units were synthesised and their ground states were investigated by electronic absorption and electron spin resonance (ESR) spectroscopy, assisted by density functional theory (DFT) calculations. The quinoidal 9,10-anthryl dimer 1 has a closed-shell ground state, whereas the tri- (2) and tetramers (3) both have an open-shell diradical ground state with a small singlet-triplet gap. Such a difference results from competition between two driving forces: the large steric repulsion between the anthryl/phenyl units in the closed-shell quinoidal form that drives the molecule to a flexible open-shell diradical structure, and aromatic stabilisation due to the gain of more aromatic sextet rings in the closed-shell form, which drives the molecule towards a contorted quinoidal structure. The ground states of these oligomers thus depend on the overall balance between these two driving forces and show chain-length dependence. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ground state searches in fcc intermetallics

International Nuclear Information System (INIS)

Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.

1991-12-01

A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration

Gastrointestinal absorption of large amounts of plutonium. Effect of valency state on transfer

International Nuclear Information System (INIS)

Lataillade, G.; Duserre, C.; Metivier, H.; Madic, C.; CEA Centre d'Etudes Nucleaires de Fontenay-aux-Roses, 92

1989-01-01

The gastrointestinal absorption of Pu, ingested in valency state III, IV, V or VI was studied in baboons. For each state, the absorption of Pu from masses ranging from 1 to 7 mg per kg of body weight was compared with that from masses ranging from 5 to 45 μg per kg of body weight. The mass ingested did not affect the gastrointestinal absorption of Pu(IV) or PU(VI), but for Pu(V) and to a lesser extent Pu(III), absorption clearly increased about 150-fold and 7-fold respectively, when large masses of Pu were ingested. When small masses were ingested, the valency state did not affect absorption. The increased Pu absorption observed after ingestion of large masses of Pu(V) or (III) might be due to the weak hydrolysis of these valency states. (author)

Atmospheric pressure and temperature profiling using near IR differential absorption lidar

Science.gov (United States)

Korb, C. L.; Schwemmer, G. K.; Dombrowski, M.; Weng, C. Y.

1983-01-01

The present investigation is concerned with differential absorption lidar techniques for remotely measuring the atmospheric temperature and pressure profile, surface pressure, and cloud top pressure-height. The procedure used in determining the pressure is based on the conduction of high-resolution measurements of absorption in the wings of lines in the oxygen A band. Absorption with respect to these areas is highly pressure sensitive in connection with the mechanism of collisional line broadening. The method of temperature measurement utilizes a determination of the absorption at the center of a selected line in the oxygen A band which originates from a quantum state with high ground state energy.

Singlet Ground State Magnetism:

DEFF Research Database (Denmark)

Loidl, A.; Knorr, K.; Kjems, Jørgen

1979-01-01

The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...

Electromagnetically induced absorption due to transfer of coherence and to transfer of population

International Nuclear Information System (INIS)

Goren, C.; Rosenbluh, M.; Wilson-Gordon, A.D.; Friedmann, H.

2003-01-01

The absorption spectrum of a weak probe, interacting with a driven degenerate two-level atomic system, whose ground and excited hyperfine states are F g,e , can exhibit narrow peaks at line center. When the pump and probe polarizations are different, F e =F g +1 and F g >0, the electromagnetically induced absorption (EIA) peak has been shown to be due to the transfer of coherence (TOC) between the excited and ground states via spontaneous decay. We give a detailed explanation of why the TOC that leads to EIA (EIA-TOC) can only take place when ground-state population trapping does not occur, that is, when F e =F g +1. We also explain why EIA-TOC is observed in open systems. We show that EIA can also occur when the pump and probe polarizations are identical and F e =F g +1. This EIA is analogous to an effect that occurs in simple two-level systems when the collisional transfer of population (TOP) from the ground state to a reservoir is greater than that from the excited state. For a degenerate two-level system, the reservoir consists of the Zeeman sublevels of the ground hyperfine state, and of other nearby hyperfine states that do not interact with the pump. We will also discuss the four-wave mixing spectrum under the conditions where EIA-TOC and EIA-TOP occur

Synthesis, Acidity Constants and Tautomeric Structure of the Diazonium Coupling Products of 2-(Benzylsulfanyl-7H-purin-6-one in Its Ground and Excited States

Directory of Open Access Journals (Sweden)

Hosam A. Saad

2011-10-01

Full Text Available A series of new 8-arylhydrazono-2-(benzylsulfanyl-7H-purin-6-ones 6 were synthesized, their electronic absorption spectra in different organic solvents of varying polarities were investigated and their acid dissociation constants in both the ground and excited states were determined spectrophotometrically. The tautomeric structures of such products were elucidated by spectral analyses and correlation of their acid dissociation constants with the Hammett equation. The results indicated that the studied compounds 6 exist predominantly in the hydrazone tautomeric form 6A in both the ground and excited states.

Using narrowband excitation to confirm that the S∗ state in carotenoids is not a vibrationally-excited ground state species

Science.gov (United States)

Jailaubekov, Askat E.; Song, Sang-Hun; Vengris, Mikas; Cogdell, Richard J.; Larsen, Delmar S.

2010-02-01

The hypothesis that S∗ is a vibrationally-excited ground-state population is tested and discarded for two carotenoid samples: β-carotene in solution and rhodopin glucoside embedded in the light harvesting 2 protein from Rhodopseudomonas acidophila. By demonstrating that the transient absorption signals measured in both systems that are induced by broadband (1000 cm -1) and narrowband (50 cm -1) excitation pulses are near identical and hence bandwidth independent, the impulsive stimulated Raman scattering mechanism proposed as the primary source for S∗ generation is discarded. To support this conclusion, previously published multi-pulse pump-dump-probe signals [17] are revisited to discard secondary mechanisms for S∗ formation.

Light absorption in thin quantizing semiconductor wires with non-parabolic law of dispersion of charge carriers

International Nuclear Information System (INIS)

Djotian, A.P.; Kazarian, E.M.; Karakashinian, Y.V.

1993-01-01

Interband absorption of light in a quantizing wire with non-parabolic dispersion law of charge carries, as well as energy spectrum and state densities are studied. The effect of Coulomb interaction between particles on the spectral curve of interband absorption is considered. Non-parabolic dispersion law of charge carries leads to an essential displacement of absorption line to ground state of one-dimensional exciton. 7 refs

66Ga ground state β spectrum

DEFF Research Database (Denmark)

Severin, Gregory; Knutson, L. D.; Voytas, P. A.

2014-01-01

The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...... to the decay. Two previous measurements of the shape have revealed deviations from an allowed spectrum but disagree about whether the shape factor has a positive or negative slope. As a test of a new iron-free superconducting β spectrometer, we have measured the shape of the ground state branch of the 66Ga β...... spectrum above a positron energy of 1.9 MeV. The spectrum is consistent with an allowed shape, with the slope of the shape factor being zero to within ±3 × 10−3 per MeV. We have also determined the endpoint energy for the ground state branch to be 4.1535 ± 0.0003 (stat.) ±0.0007 (syst.) MeV, in good...

Highly selective population of two excited states in nonresonant two-photon absorption

International Nuclear Information System (INIS)

Zhang Hui; Zhang Shi-An; Sun Zhen-Rong

2011-01-01

A nonresonant two-photon absorption process can be manipulated by tailoring the ultra-short laser pulse. In this paper, we theoretically demonstrate a highly selective population of two excited states in the nonresonant two-photon absorption process by rationally designing a spectral phase distribution. Our results show that one excited state is maximally populated while the other state population is widely tunable from zero to the maximum value. We believe that the theoretical results may play an important role in the selective population of a more complex nonlinear process comprising nonresonant two-photon absorption, such as resonance-mediated (2+1)-three-photon absorption and (2+1)-resonant multiphoton ionization. (atomic and molecular physics)

Excited-State Dynamics of Melamine and Its Lysine Derivative Investigated by Femtosecond Transient Absorption Spectroscopy

Directory of Open Access Journals (Sweden)

Yuyuan Zhang

2016-11-01

Full Text Available Melamine may have been an important prebiotic information carrier, but its excited-state dynamics, which determine its stability under UV radiation, have never been characterized. The ability of melamine to withstand the strong UV radiation present on the surface of the early Earth is likely to have affected its abundance in the primordial soup. Here, we studied the excited-state dynamics of melamine (a proto-nucleobase and its lysine derivative (a proto-nucleoside using the transient absorption technique with a UV pump, and UV and infrared probe pulses. For melamine, the excited-state population decays by internal conversion with a lifetime of 13 ps without coupling significantly to any photochemical channels. The excited-state lifetime of the lysine derivative is slightly longer (18 ps, but the dominant deactivation pathway is otherwise the same as for melamine. In both cases, the vast majority of excited molecules return to the electronic ground state on the aforementioned time scales, but a minor population is trapped in a long-lived triplet state.

Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

International Nuclear Information System (INIS)

Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

1996-01-01

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

Binding energy of donor impurity states and optical absorption in the Tietz-Hua quantum well under an applied electric field

Science.gov (United States)

Al, E. B.; Kasapoglu, E.; Sakiroglu, S.; Duque, C. A.; Sökmen, I.

2018-04-01

For a quantum well which has the Tietz-Hua potential, the ground and some excited donor impurity binding energies and the total absorption coefficients, including linear and third order nonlinear terms for the transitions between the related impurity states with respect to the structure parameters and the impurity position as well as the electric field strength are investigated. The binding energies were obtained using the effective-mass approximation within a variational scheme and the optical transitions between any two impurity states were calculated by using the density matrix formalism and the perturbation expansion method. Our results show that the effects of the electric field and the structure parameters on the optical transitions are more pronounced. So we can adjust the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric field as well as the structure parameters.

The effects of the electric and intense laser field on the binding energies of donor impurity states (1s and 2p±) and optical absorption between the related states in an asymmetric parabolic quantum well

Science.gov (United States)

Kasapoglu, E.; Sakiroglu, S.; Sökmen, I.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2016-10-01

We have calculated the effects of electric and intense laser fields on the binding energies of the ground and some excited states of conduction electrons coupled to shallow donor impurities as well as the total optical absorption coefficient for transitions between 1s and 2p± electron-impurity states in a asymmetric parabolic GaAs/Ga1-x AlxAs quantum well. The binding energies were obtained using the effective-mass approximation within a variational scheme. Total absorption coefficient (linear and nonlinear absorption coefficient) for the transitions between any two impurity states were calculated from first- and third-order dielectric susceptibilities derived within a perturbation expansion for the density matrix formalism. Our results show that the effects of the electric field, intense laser field, and the impurity location on the binding energy of 1s-impurity state are more pronounced compared with other impurity states. If the well center is changed to be Lc0), the effective well width decreases (increases), and thus we can obtain the red or blue shift in the resonant peak position of the absorption coefficient by changing the intensities of the electric and non-resonant intense laser field as well as dimensions of the well and impurity positions.

Multiproton final states in positive pion absorption below the Δ(1232) resonance

International Nuclear Information System (INIS)

Giannelli, R. A.; Ritchie, B. G.; Applegate, J. M.; Beck, E.; Beck, J.; Vanderpool, A. O.; Morris, C. L.; Rahwool-Sullivan, M.; Jones, M. K.; Ransome, R. D.

2000-01-01

Inclusive cross sections for positive pion absorption leading to final states including two or more protons have been measured with a large solid angle detector for incident pion energies from 30 to 135 MeV for targets with A=2-208. The mass dependences for the inclusive (π + ,2p), (π + ,3p), and total absorption cross sections for multiproton final states were found to be proportional to A n with n≅0.5. These cross sections also were observed to have an energy dependence at energies below 150 MeV reflective of the importance of the Δ(1232) resonance, similar to that observed for πd→pp. The inclusive cross sections for (π + ,4p) were found to be less than 10 mb for all targets at all energies. Estimates were also obtained for cross sections for pion absorption leading to 2p1n and 3p1n final states. Quasideuteron absorption contributions increase slowly with A, and the energy dependence of those contributions mirrors that for πd→pp. The data obtained here for multiproton final states indicate that a significant fraction of absorption events, increasing with A, most likely arises from final states containing fewer than two protons. (c) 2000 The American Physical Society

Electronic and structural ground state of heavy alkali metals at high pressure

Science.gov (United States)

Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

2015-02-01

Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

High-speed ground transportation development outside United States

Energy Technology Data Exchange (ETDEWEB)

Eastham, T.R. [Queen`s Univ., Kingston, Ontario (United Kingdom)

1995-09-01

This paper surveys the state of high-speed (in excess of 200 km/h) ground-transportation developments outside the United States. Both high-speed rail and Maglev systems are covered. Many vehicle systems capable of providing intercity service in the speed range 200--500 km/h are or will soon be available. The current state of various technologies, their implementation, and the near-term plans of countries that are most active in high-speed ground transportation development are reported.

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

Approximating the ground state of gapped quantum spin systems

Energy Technology Data Exchange (ETDEWEB)

Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL

2009-01-01

We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.

The theory and experiment of solute migration caused by excited state absorptions

International Nuclear Information System (INIS)

Xiao, Jin; Ying-Lin, Song; Yu-Xiao, Wang; Min, Shui; Chang-Wei, Li; Jun-Yi, Yang; Xue-Ru, Zhang; Kun, Yang

2010-01-01

Nonsymmetrical transition from reverse-saturable absorption (RSA) to saturable absorption (SA) caused by excited state absorption induced mass transport of the CuPcTs dissolved in dimethyl sulfoxide is observed in an open aperture Z-scan experiment with a 21-ps laser pulse. The nonsymmetrical transition from RSA to SA is ascribed neither to saturation of excited state absorption nor to thermal induced mass transport, the so-called Soret effect. In our consideration, strong nonlinear absorption causes the rapid accumulation of the non-uniform kinetic energy of the solute molecules. The non-uniform kinetic field in turn causes the migration of the solute molecules. Additionally, an energy-gradient-induced mass transport theory is presented to interpret the experimental results, and the theoretical calculations are also taken to fit our experimental results. (classical areas of phenomenology)

Evolution of ground-state wave function in CeCoIn5 upon Cd or Sn doping

Science.gov (United States)

Chen, K.; Strigari, F.; Sundermann, M.; Hu, Z.; Fisk, Z.; Bauer, E. D.; Rosa, P. F. S.; Sarrao, J. L.; Thompson, J. D.; Herrero-Martin, J.; Pellegrin, E.; Betto, D.; Kummer, K.; Tanaka, A.; Wirth, S.; Severing, A.

2018-01-01

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M4 ,5 edges of Cd- and Sn-doped CeCoIn5. The 4 f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In1-xCdx) 5 suggests that the 4 f -conduction-electron (c f ) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In1-ySny) 5 compresses the 4 f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4 f and conduction electrons, even conveying information about direction dependencies.

Carotenoid deactivation in an artificial light-harvesting complex via a vibrationally hot ground state

International Nuclear Information System (INIS)

Savolainen, Janne; Buckup, Tiago; Hauer, Juergen; Jafarpour, Aliakbar; Serrat, Carles; Motzkus, Marcus; Herek, Jennifer L.

2009-01-01

Ultrafast relaxation of a carotenoid in an artificial light-harvesting complex has been studied by transient absorption spectroscopy. The transient signal amplitudes at several wavelengths as well as the amplitudes of the underlying species associated spectra (SAS) are analysed for several excitation energies ranging over more than two orders of magnitude (10 nJ/pulse up to 3000 nJ/pulse). Our analysis shows that the contribution from the so-called S* signal on the long-wavelength side of the first allowed S 0 → S 2 transition has a markedly different excitation energy dependence and saturation behaviour than the electronic excited state S 1 . These observations are modelled and explained in terms of a two-photon excitation of a vibrationally hot ground state via an impulsive stimulated Raman scattering (ISRS). The experimental observations of the varying pulse energy dependencies of different excited state species are supported by an analysis based on a density-matrix formalism

Fast Preparation of Critical Ground States Using Superluminal Fronts

Science.gov (United States)

Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.

2018-05-01

We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.

Ground state energy of a polaron in a superlattice

International Nuclear Information System (INIS)

Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.

2000-10-01

The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)

Trapping cold ground state argon atoms.

Science.gov (United States)

Edmunds, P D; Barker, P F

2014-10-31

We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39)  C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10)  cm(3) s(-1).

Correlated ground state and E2 giant resonance built on it

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1995-01-01

Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

Ground-Water Availability in the United States

Science.gov (United States)

Reilly, Thomas E.; Dennehy, Kevin F.; Alley, William M.; Cunningham, William L.

2008-01-01

Ground water is among the Nation's most important natural resources. It provides half our drinking water and is essential to the vitality of agriculture and industry, as well as to the health of rivers, wetlands, and estuaries throughout the country. Large-scale development of ground-water resources with accompanying declines in ground-water levels and other effects of pumping has led to concerns about the future availability of ground water to meet domestic, agricultural, industrial, and environmental needs. The challenges in determining ground-water availability are many. This report examines what is known about the Nation's ground-water availability and outlines a program of study by the U.S. Geological Survey Ground-Water Resources Program to improve our understanding of ground-water availability in major aquifers across the Nation. The approach is designed to provide useful regional information for State and local agencies who manage ground-water resources, while providing the building blocks for a national assessment. The report is written for a wide audience interested or involved in the management, protection, and sustainable use of the Nation's water resources.

The ground state energy of a classical gas

International Nuclear Information System (INIS)

Conlon, J.G.

1983-01-01

The ground state energy of a classical gas is treated using a probability function for the position of the particles and a potential function. The lower boundary for the energy when the particle number is large is defined as ground state energy. The coulomb gas consisting of positive and negative particles is also treated (fixed and variable density case) the stability of the relativistic system is investigated as well. (H.B.)

Advances in High Energy Solid-State 2-micron Laser Transmitter Development for Ground and Airborne Wind and CO2 Measurements

Science.gov (United States)

Singh, Upendra N.; Yu, Jirong; Petros, Mulugeta; Chen, Songsheng; Kavaya, Michael J.; Trieu, Bo; Bai, Yingxin; Petzar, Paul; Modlin, Edward A.; Koch, Grady;

Anomalous Ground State of the Electrons in Nano-confined Water

Science.gov (United States)

2016-06-13

Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano

Solving satisfiability problems by the ground-state quantum computer

International Nuclear Information System (INIS)

Mao Wenjin

2005-01-01

A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantum computer. The scale of the energy gap of the ground-state quantum computer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed

Effects of N2O and O2 addition to nitrogen Townsend dielectric barrier discharges at atmospheric pressure on the absolute ground-state atomic nitrogen density

KAUST Repository

Es-sebbar, Et-touhami; Gherardi, Nicolas; Massines, Franç oise

2012-01-01

Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser

Calculations of the ground state of 16O

International Nuclear Information System (INIS)

Pieper, S.C.

1989-01-01

One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

Absorption from Neutral Acceptors in GaAs and GaP

DEFF Research Database (Denmark)

Christensen, Ove

1973-01-01

We present a new calculation of the absorption due to transitions of holes between neutral acceptors and the various valence-band sublevels in GaAs and GaP. The acceptor wave function was approximated by a previously suggested expression for ground-state wave functions appropriate to complicated...... band extrema. Numerical calculations of the absorption from intervalence-band transitions of free holes and neutral acceptors have been performed. Good agreement with experimental results is obtained....

Theoretical investigation on properties of the ground and lowest excited states of a red emitter with donor-π-acceptor structure

International Nuclear Information System (INIS)

Liu Xiaojun; Zhang Xiao; Hou Yanbing; Teng Feng; Lou Zhidong

2011-01-01

Graphical abstract: Within the 10 hybrids, M06 in the frame of DFT and TDDFT with a polarizable continuum model and a medium sized basis set emerges as the most effective strategy to investigate DCDPC. The figure displays absorption (red dash) and emission (green solid) spectra calculated in acetone for DCDPC using TD-M06 functional. Inserts are the structure of DCDPC. Research highlights: → Red emitter DCDPC is studied by density functional theory (DFT) and time dependent (TD)DFT. → The electronic and geometrical structures for the ground and first excited state are given. → The experimental absorption and fluorescence spectra are reproduced by calculations. → The performance of 10 exchange-correlation functionals is given. → M06 emerges as the most effective functionals. - Abstract: The ground and excited state properties of DCDPC, particularly designed as a red emitter for organic light emitting diodes applications have been studied by means of density functional theory (DFT) and time-dependent (TD)DFT. The electronic and geometrical structures of DCDPC in acetone, tetrahydrofuran and benzene solvents are reported for the first time. The experimental absorption and fluorescence spectra are reproduced by calculations. By comparison with experimental data, insight on the performance of 10 exchange correlation functionals is also given. M06 in the frame of DFT and TDDFT with a polarizable continuum model and a medium sized basis set emerges as the most effective strategy. Beside the good agreement between the calculational and experimental spectra proving the accuracy of the strategy, the calculations allow further insights into the electronic structure for the family of isophorone-based light emitting materials with D-π-A structure, especially the electronic and geometrical structures for the excited states.

A strong steric hindrance effect on ground state, excited state, and charge separated state properties of a CuI-diimine complex captured by X-ray transient absorption spectroscopy

DEFF Research Database (Denmark)

Huang, J.; Mara, M.W.; Stickrath, A.B.

2014-01-01

of phenanthroline. The structural dynamics of the photoinduced charge transfer process in the [CuI(dppS)2]+/TiO2 hybrid is also investigated, which suggests a more restricted environment for the complex upon binding to TiO2 NPs. Moreover, the Cu-N bond length of the oxidized state of [CuI(dppS)2]+ after electron...... dynamics and structures as well as those of the charge separated state resulting from the interfacial electron injection from the MLCT state to TiO2 nanoparticles (NPs). The OTA results show the absence of the sub-picosecond component previously assigned as the time constant for flattening, while the two...... injection to TiO2 NPs shortens by 0.05 Å compared to that in the ground state. The interpretation of these observed structural changes associated with excited and charge separated states will be discussed. These results not only set an example for applying XTA in capturing the intermediate structure...

The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

International Nuclear Information System (INIS)

Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg

2015-01-01

The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound

Ground state energy fluctuations in the nuclear shell model

International Nuclear Information System (INIS)

Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

2005-01-01

Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

Tropospheric and total ozone columns over Paris (France measured using medium-resolution ground-based solar-absorption Fourier-transform infrared spectroscopy

Directory of Open Access Journals (Sweden)

C. Viatte

2011-10-01

Full Text Available Ground-based Fourier-transform infrared (FTIR solar absorption spectroscopy is a powerful remote sensing technique providing information on the vertical distribution of various atmospheric constituents. This work presents the first evaluation of a mid-resolution ground-based FTIR to measure tropospheric ozone, independently of stratospheric ozone. This is demonstrated using a new atmospheric observatory (named OASIS for "Observations of the Atmosphere by Solar absorption Infrared Spectroscopy", installed in Créteil (France. The capacity of the technique to separate stratospheric and tropospheric ozone is demonstrated. Daily mean tropospheric ozone columns derived from the Infrared Atmospheric Sounding Interferometer (IASI and from OASIS measurements are compared for summer 2009 and a good agreement of −5.6 (±16.1 % is observed. Also, a qualitative comparison between in-situ surface ozone measurements and OASIS data reveals OASIS's capacity to monitor seasonal tropospheric ozone variations, as well as ozone pollution episodes in summer 2009 around Paris. Two extreme pollution events are identified (on the 1 July and 6 August 2009 for which ozone partial columns from OASIS and predictions from a regional air-quality model (CHIMERE are compared following strict criteria of temporal and spatial coincidence. An average bias of 0.2%, a mean square error deviation of 7.6%, and a correlation coefficient of 0.91 is found between CHIMERE and OASIS, demonstrating the potential of a mid-resolution FTIR instrument in ground-based solar absorption geometry for tropospheric ozone monitoring.

Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

Exact ground and excited states of an antiferromagnetic quantum spin model

International Nuclear Information System (INIS)

Bose, I.

1989-08-01

A quasi-one-dimensional spin model which consists of a chain of octahedra of spins has been suggested for which a certain parameter regime of the Hamiltonian, the ground state, can be written down exactly. The ground state is highly degenerate and can be other than a singlet. Also, several excited states can be constructed exactly. The ground state is a local RVB state for which resonance is confined to rings of spins. Some exact numerical results for an octahedron of spins have also been reported. (author). 16 refs, 2 figs, 1 tab

Extended random-phase approximation with three-body ground-state correlations

International Nuclear Information System (INIS)

Tohyama, M.; Schuck, P.

2008-01-01

An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)

A novel chalcone-analogue as an optical sensor based on ground and excited states intramolecular charge transfer: A combined experimental and theoretical study

International Nuclear Information System (INIS)

Fayed, Tarek A.

2006-01-01

Steady-state absorption and emission spectroscopic techniques as well as semiempirical quantum calculations at the AM1 and ZINDO/S levels have been used to investigate the intramolecular charge transfer (ICT) behaviour of a novel chalcone namely; 1-(2-pyridyl)-5-(4-dimethylaminophenyl)-penta-2,4-diene-1-one, DMAC. The ground state DMAC has a significant ICT character and a great sensitivity to the hydrogen bond donating ability of the medium as reflected from the change of the absorption spectra in pure and mixed organic solvents. On the other hand, its excited singlet state exhibits high ICT characters as manifested by the drastic solvatochromic effects. These results are consistent with the data of charge density calculations in both the ground and excited state, which indicates enhancement of the charge transfer from the dimethyl-amino group to the carbonyl oxygen upon excitation. Also, the dipole moment calculations indicates a highly dipolar excited singlet state (Δμ eg = 15.5 D). The solvent dependence of the fluorescence quantum yield of DMAC was interpreted on the basis of positive and negative solvatokinetic as well as the hydrogen bonding effects. Incorporation of the 2-pyridyl group in the chemical structure of the present DMAC led to design of a potential optical sensor for probing acidity of the medium and metal cations such as Zn 2+ , Cd 2+ and Hg 2+ . This was concluded from the high acidochromic and metallochromic behaviour of DMAC on adding such cations to its acetonitrile solutions

Excited-State Dynamics of Carotenoids Studied by Femtosecond Transient Absorption Spectroscopy

International Nuclear Information System (INIS)

Lee, Ingu; Pang, Yoonsoo; Lee, Sebok

2014-01-01

Carotenoids, natural antenna pigments in photosynthesis share a symmetric backbone of conjugated polyenes. Contrary to the symmetric and almost planar geometries of carotenoids, excited state structure and dynamics of carotenoids are exceedingly complex. In this paper, recent infrared and visible transient absorption measurements and excitation dependent dynamics of 8'-apo-β-caroten-8'-al and 7',7'-dicyano-7'-apo-β-carotene will be reviewed. The recent visible transient absorption measurements of 8'-apo-β-caroten-8'-al in polar and nonpolar solvents will also be introduced to emphasize the complex excited-state dynamics and unsolved problems in the S 2 and S 1 excited states

Magnetostriction-driven ground-state stabilization in 2H perovskites

International Nuclear Information System (INIS)

Porter, D. G.; Senn, M. S.; University of Oxford; Khalyavin, D. D.; Cortese, A.

2016-01-01

In this paper, the magnetic ground state of Sr_3ARuO_6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca_3ARuO_6, with A = (Li,Na), and Ca_3LiOsO_6 whose magnetic ground states are still not completely understood.

The relation between the (N) and (N-1) electrons atomic ground state

International Nuclear Information System (INIS)

Briet, P.

1984-05-01

The relation between the ground state of an N and (N-1) electrons atomic system are studied. We show that in some directions of the configuration space, the ratio of the N electrons atomic ground state to the one particle density is asymptotically equivalent to the (N-1) electrons atomic ground state

Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.

Science.gov (United States)

Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang

2014-06-01

We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).

Coherent Control of Ground State NaK Molecules

Science.gov (United States)

Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

2016-05-01

Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores

Science.gov (United States)

Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.

2018-03-01

Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.

Direct correlation of charge transfer absorption with molecular donor:acceptor interfacial area via photothermal deflection spectroscopy

KAUST Repository

Domingo, Ester

2015-04-09

We show that the Charge Transfer (CT) absorption signal in bulk-heterojunction (BHJ) solar cell blends, measured by photothermal deflection spectroscopy (PDS), is directly proportional to the density of molecular donor/acceptor interfaces. Since the optical transitions from ground state to the interfacial CT state are weakly allowed at photon energies below the optical gap of both donor and acceptor, we can exploit the use of this sensitive linear absorption spectroscopy for such quantification. Moreover, we determine the absolute molar extinction coefficient of the CT transition for an archetypical polymer-fullerene interface. The latter is ~100 times lower than the extinction coefficient of the donor chromophore involved, allowing us to experimentally estimate the transition dipole moment (0.3 D) and the electronic coupling between ground state and CT state to be on the order of 30 meV.

Modelling absorption and photoluminescence of TPD

International Nuclear Information System (INIS)

Vragovic, Igor; Calzado, Eva M.; Diaz Garcia, Maria A.; Himcinschi, C.; Gisslen, L.; Scholz, R.

2008-01-01

We analyse the optical spectra of N,N ' -diphenyl-N,N ' -bis(3-methyl-phenyl)-(1,1 ' -biphenyl)-4,4 ' -diamine (TPD) doped polystyrene films. The aim of the present paper is to give a microscopic interpretation of the significant Stokes shift between absorption and photoluminescence, which makes this material suitable for stimulated emission. The optimized geometric structures and energies of a neutral TPD monomer in ground and excited states are obtained by ab initio calculations using Hartree-Fock and density functional theory. The results indicate that the second distinct peak observed in absorption may arise either from a group of higher electronic transitions of the monomer or from the lowest optical transitions of a TPD dimer

Excited-State Dynamics of Carotenoids Studied by Femtosecond Transient Absorption Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lee, Ingu; Pang, Yoonsoo [Department of Physics and Photon Science, Gwangju (Korea, Republic of); Lee, Sebok [Gwangju Institute of Science and Technology, Gwangju (Korea, Republic of)

2014-03-15

Carotenoids, natural antenna pigments in photosynthesis share a symmetric backbone of conjugated polyenes. Contrary to the symmetric and almost planar geometries of carotenoids, excited state structure and dynamics of carotenoids are exceedingly complex. In this paper, recent infrared and visible transient absorption measurements and excitation dependent dynamics of 8'-apo-β-caroten-8'-al and 7',7'-dicyano-7'-apo-β-carotene will be reviewed. The recent visible transient absorption measurements of 8'-apo-β-caroten-8'-al in polar and nonpolar solvents will also be introduced to emphasize the complex excited-state dynamics and unsolved problems in the S{sub 2} and S{sub 1} excited states.

Ground state of charged Base and Fermi fluids in strong coupling

International Nuclear Information System (INIS)

Mazighi, R.

1982-03-01

The ground state and excited states of the charged Bose gas were studied (wave function, equation of state, thermodynamics, application of Feynman theory). The ground state of the charged Fermi gas was also investigated together with the miscibility of charged Bose and Fermi gases at 0 deg K (bosons-bosons, fermions-bosons and fermions-fermions) [fr

Theory of ground state factorization in quantum cooperative systems.

Science.gov (United States)

Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

2008-05-16

We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

Antibonding hole ground state in InAs quantum dot molecules

Energy Technology Data Exchange (ETDEWEB)

Planelles, Josep [Departament de Química Física i Analítica, Universitat Jaume I, E-12080, Castelló (Spain)

2015-01-22

Using four-band k⋅p Hamiltonians, we study how strain and position-dependent effective masses influence hole tunneling in vertically coupled InAs/GaAs quantum dots. Strain reduces the tunneling and hence the critical interdot distance required for the ground state to change from bonding to antibonding. Variable mass has the opposite effect and a rough compensation leaves little affected the critical bonding-to-antibonding ground state crossover. An alternative implementation of the magnetic field in the envelope function Hamiltonian is given which retrieves the experimental denial of possible after growth reversible magnetically induced bonding-to-antibonding ground state transition, predicted by the widely used Luttinger-Kohn Hamiltonian.

Thermionic detection of the ionic fragments of continiuum-state pair absorption systems

International Nuclear Information System (INIS)

Hotop, R.; Niemax, K.; Richter, J.; Weber, K.H.

1981-01-01

Using a thermionic diode we have detected the ionic fragments formed by associative ionization and dissociation after continuum-state pair absorption processes in Cs-Cs and Cs-K systems. Assuming an ionization probability of unity of the excited species and calibrating the pair absorption bands by taking into account the known photoionization cross section of the atoms we found excellent agreement with data from classical absorption measurements. (orig.)

A Model Ground State of Polyampholytes

International Nuclear Information System (INIS)

Wofling, S.; Kantor, Y.

1998-01-01

The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3

Ground and excited state behavior of 1,4-dimethoxy-3-methyl-anthracene-9,10-dione in silver nanoparticles: Spectral and computational investigations

Energy Technology Data Exchange (ETDEWEB)

Umadevi, M., E-mail: ums10@yahoo.com [Department of Physics, Mother Teresa Women' s University, Kodaikanal 624101, Tamil Nadu (India); Kavitha, S.R. [Department of Physics, Mother Teresa Women' s University, Kodaikanal 624101, Tamil Nadu (India); Vanelle, P.; Terme, T.; Khoumeri, O. [Laboratoire de Pharmaco-Chimie Radicalaire, Faculté de Pharmacie, Aix-Marseille Univ, CNRS, Institut de Chimie Radicalaire ICR, UMR 7273, 27 Boulevard Jean Moulin, 13385 Marseille Cedex 05 (France)

2013-10-15

Silver nanoparticles (Ag NPs) of various sizes have been successfully synthesized by the simple and convenient Creighton method using sodium borohydride as the reducing agent under microwave irradiation. Optical absorption and fluorescence emission spectroscopic techniques were employed to investigate the effect of silver nanoparticles on the ground and excited state of 1,4-dimethoxy-3-methylanthracene-9,10-dione (DMMAD). The surface plasmon resonance (SPR) peak of the prepared silver colloidal solution was observed at 400 nm. Fluorescence quenching of DMMAD by silver nanoparticles has been found to increase with increase in the size of Ag. The fluorescence quenching has been explained by Forster Resonance Energy Transfer (FRET) theory between DMMAD and silver nanoparticles. The Stern–Volmer quenching constant and Benesi–Hildebrand association constant for the above system were calculated. DFT calculations were also performed to study the charge distribution of DMMAD in Ag both in ground and excited states. -- Highlights: • Silver nanoparticles (Ag NPs) have been synthesized using the Creighton method. • Effect of Ag NPs on the ground state of DMMAD was studied. • Influence of Ag NPs on the excited state of DMMAD was investigated. • Fluorescence quenching has been explained by Forster Resonance Energy Transfer. • Quenching and binding constants were also calculated.

Three-body problem in the ground-state representation

International Nuclear Information System (INIS)

Gonzalez, A.

1993-01-01

The ground-state probability density of a three-body system is used to construct a classical potential U whose minimum coincides exactly with the ground-state energy. The spectrum of excited states may approximately be obtained by imposing quasiclassical quantization conditions over the classical motion in U. We show nontrivial one-dimensional models in which either this quantization condition is exact or considerably improves the usual semiclassical quantization. For three-dimensional problems, the small-oscillation frequencies in states with total angular momentum L = 0 are computed. These frequencies could represent an improvement over the frequencies of triatomic molecules computed with the use of ordinary quasiclassics for the motion of the nuclei in the molecular term. By providing a semiclassical description of the first excited quantum states, the sketched approach rises some interesting questions such as, for example, the relevance (once again) of classical chaos to quantum mechanics

Laser beam absorption study of a 238U(5L60) vapor obtained with a hollow cathode lamp

International Nuclear Information System (INIS)

Gagne, J.M.; Leblanc, B.; Mongeau, B.; Carleer, M.; Bertrand, L.

1979-01-01

The density of U atoms in the 5 L 0 6 ground state present in a vapor of this element from a hollow cathode lamp has been measured using laser absorption spectroscopy. The influence of the carrier gases (Ar, Kr, Xe) on the density, the absorption coefficient profiles, and on the ratio of U atoms to the dissipated electrical power has been investigated. It has been found that, in our range of operating conditions, the xenon gas is the most efficient. With xenon, a density of 2.2 x 10 12 cm -3 ground-state U atoms is obtained when the lamp dissipates 40 W of electrical power

Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation

Energy Technology Data Exchange (ETDEWEB)

Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Röhm, A.; Lingnau, B.; Lüdge, K. [Institut für Theoretische Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)

2014-11-10

The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.

The influence of local electric fields on photoinduced absorption in dye-sensitized solar cells.

Science.gov (United States)

Cappel, Ute B; Feldt, Sandra M; Schöneboom, Jan; Hagfeldt, Anders; Boschloo, Gerrit

2010-07-07

The dye-sensitized solar cell (DSC) challenges conventional photovoltaics with its potential for low-cost production and its flexibility in terms of color and design. Transient absorption spectroscopy is widely used to unravel the working mechanism of DSCs. A surprising, unexplained feature observed in these studies is an apparent bleach of the ground-state absorption of the dye, under conditions where the dye is in the ground state. Here, we demonstrate that this feature can be attributed to a change of the local electric field affecting the absorption spectrum of the dye, an effect related to the Stark effect first reported in 1913. We present a method for measuring the effect of an externally applied electric field on the absorption of dye monolayers adsorbed on flat TiO(2) substrates. The measured signal has the shape of the first derivative of the absorption spectra of the dyes and reverses sign along with the reversion of the direction of the change in dipole moment upon excitation relative to the TiO(2) surface. A very similar signal is observed in photoinduced absorption spectra of dye-sensitized TiO(2) electrodes under solar cell conditions, demonstrating that the electric field across the dye molecules changes upon illumination. This result has important implications for the analysis of transient absorption spectra of DSCs and other molecular optoelectronic devices and challenges the interpretation of many previously published results.

On calculations of the ground state energy in quantum mechanics

International Nuclear Information System (INIS)

Efimov, G.V.

1991-02-01

In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

Ground-state structures of Hafnium clusters

Energy Technology Data Exchange (ETDEWEB)

Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

2015-04-24

Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

Probing quantum frustrated systems via factorization of the ground state.

Science.gov (United States)

Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

2010-05-21

The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

Ground-state fidelity in the BCS-BEC crossover

International Nuclear Information System (INIS)

Khan, Ayan; Pieri, Pierbiagio

2009-01-01

The ground-state fidelity has been introduced recently as a tool to investigate quantum phase transitions. Here, we apply this concept in the context of a crossover problem. Specifically, we calculate the fidelity susceptibility for the BCS ground-state wave function, when the intensity of the fermionic attraction is varied from weak to strong in an interacting Fermi system, through the BCS-Bose-Einstein Condensation crossover. Results are presented for contact and finite-range attractive potentials and for both continuum and lattice models. We conclude that the fidelity susceptibility can be useful also in the context of crossover problems.

Antiferrodistortive phase transitions and ground state of PZT ceramics

International Nuclear Information System (INIS)

Pandey, Dhananjai

2013-01-01

The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high

Steady state simulation of a double-effect steam absorption chiller

Energy Technology Data Exchange (ETDEWEB)

Ahmed, M.S.A.M.S.; Gilani, S.I.U.H. [Universiti Teknologi Petronas, Tronoh, Perak (Malaysia). Dept. of Mechanical Engineering

2011-07-01

Absorption cooling systems have become increasingly popular in recent years from the viewpoint of energy and environment. Despite a lower coefficient of performance (COP) as compared to the vapor compression, absorption refrigeration systems are attractive for using inexpensive waste heat, solar, geothermal or biomass energy sources for which the cost of supply is negligible in many cases. In addition absorption refrigeration uses natural substances which do not contribute towards ozone depletion and global warming. Owing to the serious environmental problems and the price of the traditional energy resources, the use of industrial waste heat or renewable energy as the driving force for vapor absorption cooling systems is continuously increasing. A steady-state model is developed to predict the performance of an absorption refrigeration system using LiBr-water as working pair. Each component of the cycle is modelled based on mass and energy balances. The design point parameters are determined. The refrigeration effect, coefficient of performance and load factor are analyzed for different heat input. Simulation is carried out and the results are compared with actual data and showed good agreement.

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V. V.

2006-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in "1"3"1Ba have been performed.

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

International Nuclear Information System (INIS)

Zhang Guangming; Yu Lu

2000-04-01

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling J perpendicular perpendicular c1 , the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When J perpendicular > J perpendicular c2 , the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions. (author)

Rearrangements in ground and excited states

CERN Document Server

de Mayo, Paul

1980-01-01

Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;

Modelling absorption and photoluminescence of TPD

Energy Technology Data Exchange (ETDEWEB)

Vragovic, Igor [Dpto. de Fisica Aplicada and Inst. Universitario de Materiales de Alicante, Universidad de Alicante, E-03080 Alicante (Spain)], E-mail: igor.vragovic@ua.es; Calzado, Eva M.; Diaz Garcia, Maria A.; Himcinschi, C. [Max-Planck-Institut fuer Mikrostrukturphysik, D-06120 Halle (Germany); Gisslen, L.; Scholz, R. [Walter Schottky Institut, Technische Universitaet Muenchen, D-85748 Garching (Germany)

2008-05-15

We analyse the optical spectra of N,N{sup '}-diphenyl-N,N{sup '}-bis(3-methyl-phenyl)-(1,1{sup '}-biphenyl)-4,4{sup '}-diamine (TPD) doped polystyrene films. The aim of the present paper is to give a microscopic interpretation of the significant Stokes shift between absorption and photoluminescence, which makes this material suitable for stimulated emission. The optimized geometric structures and energies of a neutral TPD monomer in ground and excited states are obtained by ab initio calculations using Hartree-Fock and density functional theory. The results indicate that the second distinct peak observed in absorption may arise either from a group of higher electronic transitions of the monomer or from the lowest optical transitions of a TPD dimer.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V.V.

2008-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides, the ground state correlations due to the quasiparticle interaction in the ground state influence the single-particle fragmentation as well. In this paper, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned. As an illustration of our approach, calculations on the structure of the low-lying states in 133 Ba have been performed

Ground state of the parallel double quantum dot system.

Science.gov (United States)

Zitko, Rok; Mravlje, Jernej; Haule, Kristjan

2012-02-10

We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

RPA ground state correlations in nuclei

International Nuclear Information System (INIS)

Lenske, H.

1990-01-01

Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)

Photoisomerization around a fulvene double bond: coherent population transfer to the electronic ground state?

Science.gov (United States)

Ioffe, Ilya; Dobryakov, Alexander L; Granovsky, Alexander A; Ernsting, Nikolaus P; Lustres, J Luis Pérez

2011-07-11

Photoisomerization around a central fulvene-type double bond is known to proceed through a conical intersection at the perpendicular geometry. The process is studied with an indenylidene-dihydropyridine model compound, allowing the use of visible excitation pulses. Transient absorption shows that 1) stimulated emission shifts to the red and loses oscillator strength on a 50 fs timescale, and 2) bleach recovery is highly nonexponential and not affected by solvent viscosity or methyl substitution at the dihydropyridine ring. Quantum-chemical calculations are used to explain point 1 as a result of initial elongation of the central C=C bond with mixing of S(2) and S(1) states. From point 2 it is concluded that internal conversion of S(1)→S(0) does not require torsional motion to the fully perpendicular state. The S(1) population appears to encounter a sink on the torsional coordinate before the conical intersection is reached. Rate equations cannot model the observed ground-state recovery adequately. Instead the dynamics are best described with a strongly damped oscillatory contribution, which could indicate coherent S(1)-S(0) population transfer. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ground state oxygen holes and the metal-insulator transition in rare earth nickelates

Energy Technology Data Exchange (ETDEWEB)

Schmitt, Thorsten; Bisogni, Valentina; Huang, Yaobo; Strocov, Vladimir [Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Catalano, Sara; Gibert, Marta; Scherwitzl, Raoul; Zubko, Pavlo; Triscone, Jean-Marc [Departement de Physique de la Matiere Condensee, University of Geneva (Switzerland); Green, Robert J.; Balandeh, Shadi; Sawatzky, George [Department of Physics and Astronomy, University of British Columbia, Vancouver (Canada)

2015-07-01

Perovskite rare-earth (Re) nickelates ReNiO{sub 3} continue to attract a lot of interest owing to their intriguing properties like a sharp metal to insulator transition (MIT), unusual magnetic order and expected superconductivity in specifically tuned super-lattices. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). From X-ray absorption (XAS) at the Ni 2p{sub 3/2} edge of thin films of NdNiO{sub 3} and corresponding RIXS maps vs. incident and transferred photon energies we reveal that the electronic GS configuration of NdNiO{sub 3} is composed of delocalized and localized components. Our study conveys that a Ni 3d{sup 8}-like configuration with holes at oxygen takes on the leading role in the GS and the MIT of ReNiO{sub 3} as proposed by recent model theories.

Multi-state analysis of the OCS ultraviolet absorption including vibrational structure

DEFF Research Database (Denmark)

Schmidt, Johan Albrecht; Johnson, Matthew Stanley; McBane, G.C.

2012-01-01

The first absorption band of OCS (carbonyl sulfide) is analyzed using potential energy surfaces and transition dipole moment functions of the lowest four singlet and the lowest four triplet states. Excitation of the 2 (1)A' state is predominant except at very low photon energies. It is shown that...

Synthesis, Acidity Constants and Tautomeric Structure of the Diazonium Coupling Products of 2-(Benzylsulfanyl)-7H-purin-6-one in Its Ground and Excited States

OpenAIRE

Darwish, Elham S.; Mosselhi, Mosselhi A.; Altalbawy, Farag M.; Saad, Hosam A.

2011-01-01

A series of new 8-arylhydrazono-2-(benzylsulfanyl)-7H-purin-6-ones 6 were synthesized, their electronic absorption spectra in different organic solvents of varying polarities were investigated and their acid dissociation constants in both the ground and excited states were determined spectrophotometrically. The tautomeric structures of such products were elucidated by spectral analyses and correlation of their acid dissociation constants with the Hammett equation. The results indicated that t...

Effect of an additional magnetic field on Hanle-type absorption resonances

International Nuclear Information System (INIS)

Singh Grewal, Raghwinder; Pattabiraman, M

2014-01-01

We computationally compare Hanle-type resonances for a F g =1→F e =0 transition of the 87 RbD 2 line for magnetic field scans parallel (longitudinal scan) and perpendicular (transverse scan) to the direction of propagation of the optical field in the presence of an additional transverse magnetic field (TMF). For a linearly polarized light, the coherent population trapping (CPT) resonances split at line centre and are identical for both longitudinal and transverse scans. When the probe beam ellipticity is varied, the effect of the TMF is found to be opposite for longitudinal and transverse scans. For a longitudinal scan, the splitting observed in the CPT resonance evolves into an enhanced absorption resonance with an increase in ellipticity. For a transverse scan, the splitting vanishes at higher ellipticities. This can be understood in terms of population redistribution in the ground state sublevels and near-neighbor ground state coherences created by the TMF. We also show that the enhanced absorption signal that splits the CPT resonance strongly depends on transit time, and the CPT resonance strength depends on the excited state dephasing rate. (paper)

Cluster decay of Ba isotopes from ground state and as an excited ...

Indian Academy of Sciences (India)

otherwise, inclusion of excitation energy decreases the T1/2 values. ... penetrates the nuclear barrier and reaches scission configuration after running .... between the ground-state energy levels of the parent nuclei and the ground-state energy.

Magnetic properties of singlet ground state systems

International Nuclear Information System (INIS)

Diederix, K.M.

1979-01-01

Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)

Transition state region in the A-Band photodissociation of allyl iodide—A femtosecond extreme ultraviolet transient absorption study

Energy Technology Data Exchange (ETDEWEB)

Bhattacherjee, Aditi, E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Attar, Andrew R., E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Leone, Stephen R., E-mail: srl@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States)

2016-03-28

Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy based on a high-harmonic generation source is used to study the 266 nm induced A-band photodissociation dynamics of allyl iodide (CH{sub 2} =CHCH{sub 2}I). The photolysis of the C—I bond at this wavelength produces iodine atoms both in the ground ({sup 2}P{sub 3/2}, I) and spin-orbit excited ({sup 2}P{sub 1/2}, I*) states, with the latter as the predominant channel. Using XUV absorption at the iodine N{sub 4/5} edge (45–60 eV), the experiments constitute a direct probe of not only the long-lived atomic iodine reaction products but also the fleeting transition state region of the repulsive n{sub I}σ{sup ∗}{sub C—I} excited states. Specifically, three distinct features are identified in the XUV transient absorption spectrum at 45.3 eV, 47.4 eV, and 48.4 eV (denoted transients A, B, and C, respectively), which arise from the repulsive valence-excited nσ{sup ∗} states and project onto the high-lying core-excited states of the dissociating molecule via excitation of 4d(I) core electrons. Transients A and B originate from 4d(I) → n(I) core-to-valence transitions, whereas transient C is best assigned to a 4d(I) →σ{sup ∗}(C—I) transition. The measured differential absorbance of these new features along with the I/I* branching ratios known from the literature is used to suggest a more definitive assignment, albeit provisional, of the transients to specific dissociative states within the A-band manifold. The transients are found to peak around 55 fs–65 fs and decay completely by 145 fs–185 fs, demonstrating the ability of XUV spectroscopy to map the evolution of reactants into products in real time. The similarity in the energies of transients A and B with analogous features observed in methyl iodide [Attar et al. J. Phys. Chem. Lett. 6, 5072, (2015)] together with the new observation of transient C in the present work provides a more complete picture of the valence electronic

Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet

Science.gov (United States)

Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.

2017-03-01

The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.

Long range order in the ground state of two-dimensional antiferromagnets

International Nuclear Information System (INIS)

Neves, E.J.; Perez, J.F.

1985-01-01

The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

On the oscillation of ultrasound absorption in the intermediate-state superconductors

International Nuclear Information System (INIS)

Shepelev, A.G.; Filimonov, G.D.

1981-01-01

The correlation between theory and experiment for the phenomenon of oscillations of ultrasound absorption in the pure superconductor intermediate state is analyzed. High-frequency sound (lambdasub(s) [ru

Learning Approach on the Ground State Energy Calculation of Helium Atom

International Nuclear Information System (INIS)

Shah, Syed Naseem Hussain

2010-01-01

This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

Thermodynamic Ground States of Complex Oxide Heterointerfaces

DEFF Research Database (Denmark)

Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.

2017-01-01

The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...

On the ground state for fractional quantum hall effect

International Nuclear Information System (INIS)

Jellal, A.

1998-09-01

In the present letter, we investigate the ground state wave function for an explicit model of electrons in an external magnetic field with specific inter-particle interactions. The excitation states of this model are also given. (author)

Classification of matrix-product ground states corresponding to one-dimensional chains of two-state sites of nearest neighbor interactions

International Nuclear Information System (INIS)

Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir

2011-01-01

A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.

Absorption enhancement in type-II coupled quantum rings due to existence of quasi-bound states

Science.gov (United States)

Hsieh, Chi-Ti; Lin, Shih-Yen; Chang, Shu-Wei

2018-02-01

The absorption of type-II nanostructures is often weaker than type-I counterpart due to spatially separated electrons and holes. We model the bound-to-continuum absorption of type-II quantum rings (QRs) using a multiband source-radiation approach using the retarded Green function in the cylindrical coordinate system. The selection rules due to the circular symmetry for allowed transitions of absorption are utilized. The bound-tocontinuum absorptions of type-II GaSb coupled and uncoupled QRs embedded in GaAs matrix are compared here. The GaSb QRs act as energy barriers for electrons but potential wells for holes. For the coupled QR structure, the region sandwiched between two QRs forms a potential reservoir of quasi-bound electrons. Electrons in these states, though look like bound ones, would ultimately tunnel out of the reservoir through barriers. Multiband perfectly-matched layers are introduced to model the tunneling of quasi-bound states into open space. Resonance peaks are observed on the absorption spectra of type-II coupled QRs due to the formation of quasi-bound states in conduction bands, but no resonance exist in the uncoupled QR. The tunneling time of these metastable states can be extracted from the resonance and is in the order of ten femtoseconds. Absorption of coupled QRs is significantly enhanced as compared to that of uncoupled ones in certain spectral windows of interest. These features may improve the performance of photon detectors and photovoltaic devices based on type-II semiconductor nanostructures.

Dissociation energy of the ground state of NaH

International Nuclear Information System (INIS)

Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun

2010-01-01

The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v '' ≤21 and 1≤J '' ≤14 were assigned to the X 1 Σ + state of NaH. The highest vibrational level observed was only about 40 cm -1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation v D from the highest four vibrational levels yielded the dissociation energy D e =15 815±5 cm -1 . Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.

Magnetic excitons in singlet-ground-state ferromagnets

DEFF Research Database (Denmark)

Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.

1971-01-01

The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...

Ab initio calculation atomics ground state wave function for interactions Ion- Atom

International Nuclear Information System (INIS)

Shojaee, F.; Bolori zadeh, M. A.

2007-01-01

Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

International Nuclear Information System (INIS)

Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

2015-01-01

We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

Rearrangements in ground and excited states

CERN Document Server

de Mayo, Paul

1980-01-01

Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.

A Rigorous Investigation on the Ground State of the Penson-Kolb Model

Science.gov (United States)

Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi

2003-05-01

By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002

Nonlinear Absorption-Gain Response and Population Dynamics in a Laser-Driven Four-Level Dense Atomic System

International Nuclear Information System (INIS)

Li Jiahua; Liu Jibing; Luo Jinming; Xie Xiaotao

2006-01-01

We theoretically investigate the response of nonlinear absorption and population dynamics in optically dense media of four-level atoms driven by a single-mode probe laser, via taking the density-dependent near dipole-dipole (NDD) interactions into consideration. The influence of the NDD effects on the absorption of the probe field and population dynamics is predicted via numerical calculations. It is shown that the NDD effects can reduce gradually to transient absorption with the increase of the strengths of the NDD interactions, and transient amplification can be achieved. In the steady-state limit, the probe field exhibits transparency for strong NDD interactions. Alternatively, the population entirely remains at the ground state due to the NDD effects.

Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians.

Science.gov (United States)

Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G

2017-02-17

We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

Simulation of a combined heating, cooling and domestic hot water system based on ground source absorption heat pump

International Nuclear Information System (INIS)

Wu, Wei; You, Tian; Wang, Baolong; Shi, Wenxing; Li, Xianting

2014-01-01

Highlights: • A combined heating/cooling/DHW system based on GSAHP is proposed in cold regions. • The soil imbalance is effectively reduced and soil temperature can be kept stable. • 20% and 15% of condensation/absorption heat is recovered by GSAHP to produce DHW. • The combined system can improve the primary energy efficiency by 23.6% and 44.4%. - Abstract: The amount of energy used for heating and domestic hot water (DHW) is very high and will keep increasing. The conventional ground source electrical heat pump used in heating-dominated buildings has the problems of thermal imbalance, decrease of soil temperature, and deterioration of heating performance. Ground source absorption heat pump (GSAHP) is advantageous in both imbalance reduction and primary energy efficiency (PEE) improvement; however, the imbalance is still unacceptable in the warmer parts of cold regions. A combined heating/cooling/DHW (HCD) system based on GSAHP is proposed to overcome this problem. The GSAHPs using generator absorber heat exchange (GAX) and single-effect (SE) cycles are simulated to obtain the performance under various working conditions. Different HCD systems in Beijing and Shenyang are simulated comparatively in TRNSYS, based on which the thermal imbalance, soil temperature, heat recovery, and energy efficiency are analyzed. Results show that GSAHP–GAX–HCD is suitable for Beijing and GSAHP–SE–HCD is suitable for Shenyang. The imbalance ratio can be reduced to −14.8% in Beijing and to 6.0% in Shenyang with an annual soil temperature variation of only 0.5 °C and 0.1 °C. Furthermore, about 20% and 15% of the total condensation/absorption heat is recovered to produce DHW, and the PEE can reach 1.516 in Beijing and 1.163 in Shenyang. The combined HCD systems can achieve a PEE improvement of 23.6% and 44.4% compared with the normal heating/cooling systems

Excited state dynamics of beta-carotene explored with dispersed multi-pulse transient absorption

NARCIS (Netherlands)

Larsen, D.S.; Papagiannakis, E.; van Stokkum, I.H.M.; Vengris, M.; Kennis, J.T.M.; van Grondelle, R.

2003-01-01

The excited-state dynamics of β-carotene in hexane was studied with dispersed ultrafast transient absorption techniques. A new excited state is produced after blue-edge excitation. Pump-repump-probe and pump-dump-probe measurements identified and characterized this state, termed S‡, which exhibits a

Nuclear quadrupole moment of the 99Tc ground state

International Nuclear Information System (INIS)

Errico, Leonardo; Darriba, German; Renteria, Mario; Tang Zhengning; Emmerich, Heike; Cottenier, Stefaan

2008-01-01

By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2 + ground state of 99 Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc 2 and ZrTc 2 . If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the 99 Tc ground state quadrupole moment could be further reduced

Measurement of the ground-state hyperfine splitting of antihydrogen

CERN Document Server

Juhász, B; Federmann, S

2011-01-01

The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, consisting of a cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of ~10−7. The first preliminary measurements of the hyperfine transitions will start in 2011.

Electron scattering from the ground state of mercury

International Nuclear Information System (INIS)

Fursa, D.; Bray, I.

2000-01-01

Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this

Interactions between photoacidic 3-hydroxynaphtho[1,2-b]quinolizinium and cucurbit[7]uril: Influence on acidity in the ground and excited state

Directory of Open Access Journals (Sweden)

Jonas Becher

2017-02-01

Full Text Available 3-Hydroxynaphtho[1,2-b]quinolizinium was synthesized by cyclodehydration route and its optical properties in different media were investigated. The absorption and emission spectra of this compound depend on the pH of the solution. Thus, at higher pH values the deprotonation yields a merocyanine-type dye that exhibits significantly red-shifted absorption bands and causes a dual emisson, i.e., a combination of emission bands of the hydroxyquinolizinium and its deprotonated form. Whereas this compound is a weak acid in the ground state (pKa = 7.9, it has a strongly increased acidity in the excited state (pKa* = 0.4. As a result, the blue-shifted fluorescence of the hydroxyquinolizinium becomes dominant only under strongly acidic conditions. In addition, it is shown that 3-hydroxynaphtho[1,2-b]quinolizinium binds to cucurbit[7]uril (CB[7] with moderate affinity (Kb = 1.8 × 104 M−1, pH 5 and that the pKa and pKa* values of this ligand increase by about two to three orders of magnitude, respectively, when bound to CB[7].

Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground state

Energy Technology Data Exchange (ETDEWEB)

Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: baba@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)

2015-12-28

We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.

Concentration-modulated absorption spectroscopy and the triplet state: Photoinduced absorption/bleaching in erythrosin B, rose bengal and eosin y

Science.gov (United States)

Jones, W. Jeremy; Grofcsik, Andras; Kubinyi, Miklos; Thomas, Daniel

2006-07-01

The pump and probe method concentration-modulated absorption spectroscopy has been applied for studying the triplet characteristics of dyes erythrosin B, rose bengal and eosin y in ethanol solutions. Using the 514.5 and 488 nm lines of an argon ion laser for pump and probe beams, respectively, photoinduced bleaching for erythrosin B and eosin y and photoinduced absorption for rose bengal have been observed. The theory developed for describing the interactions of dye molecules of strong triplet forming ability with continuous wave pump and probe beams of Gaussian beam profiles has been tested by analysing the probe power gain or loss at different positions along the optical path of the focused collinear beams. From the gain-modulation frequency curves triplet absorption cross sections and the lifetimes of the triplet states have been determined.

Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.

Science.gov (United States)

Chang, Che-Wei; Gottlieb, Sean M; Kim, Peter W; Rockwell, Nathan C; Lagarias, J Clark; Larsen, Delmar S

2013-09-26

Recent characterization of the red/green cyanobacteriochrome (CBCR) NpR6012g4 revealed a high quantum yield for its forward photoreaction [J. Am. Chem. Soc. 2012, 134, 130-133] that was ascribed to the activity of hidden, productive ground-state intermediates. The dynamics of the pathways involving these ground-state intermediates was resolved with femtosecond dispersed pump-dump-probe spectroscopy, the first such study reported for any CBCR. To address the ubiquity of such second-chance initiation dynamics (SCID) in CBCRs, we examined the closely related red/green CBCR NpF2164g6 from Nostoc punctiforme. Both NpF2164g6 and NpR6012g4 use phycocyanobilin as the chromophore precursor and exhibit similar excited-state dynamics. However, NpF2164g6 exhibits a lower quantum yield of 32% for the generation of the isomerized Lumi-R primary photoproduct, compared to 40% for NpR6012g4. This difference arises from significantly different ground-state dynamics between the two proteins, with the SCID mechanism deactivated in NpF2164g6. We present an integrated inhomogeneous target model that self-consistently fits the pump-probe and pump-dump-probe signals for both forward and reverse photoreactions in both proteins. This work demonstrates that reactive ground-state intermediates are not ubiquitous phenomena in CBCRs.

Quantum ground state and single-phonon control of a mechanical resonator.

Science.gov (United States)

O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N

2010-04-01

Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system.

The effect of self-absorption in hollow cathode lamp on its temperature

International Nuclear Information System (INIS)

Sobhanian, S.; Naghshara, H.

2014-01-01

It has been shown experimentally that even a small error in the calculation of the temperature inside the hollow-cathode lamp (HCL) and the current applied to the lamp, may cause a tremendous error in determination of the absorption ratio in optical resonance absorption (ORA) method. This effect is intensified nonlinearity for large absorption ratios. If a higher current is applied to a copper hollow cathode lamp, the copper density inside the lamp is increasing rapidly. Due to the cylindrical (axisymmetric) form of the lamp, the density of atoms around the main axis of the lamp becomes greater than that near the internal wall. In this case the auto-absorption (or self-absorption) is occurred and as its result, the emission spectrum produced by copper atoms is locally absorbed before going out from the lamp. This absorption is stronger near the main axis compared with the areas near the wall because of the Gaussian profile of the spectral line. Two different Cu atoms ground state lines with the similar lower state (327.4 nm and 324.7 nm) are used in this work as optical resonance absorption and the absorption coefficient is obtained for three different pressures (0.6, 4.5 and 14 µbar). The best values for copper HCL temperature and for maximum HCL current were found respectively 450 K, and 5mA. (author)

A Ground State Tri-pí-Methane Rearrangement

Czech Academy of Sciences Publication Activity Database

Zimmerman, H. E.; Církva, Vladimír; Jiang, L.

2000-01-01

Roč. 41, č. 49 (2000), s. 9585-9587 ISSN 0040-4039 Institutional research plan: CEZ:AV0Z4072921 Keywords : tri-pi-methane * ground state Subject RIV: CC - Organic Chemistry Impact factor: 2.558, year: 2000

Many electron variational ground state of the two dimensional Anderson lattice

International Nuclear Information System (INIS)

Zhou, Y.; Bowen, S.P.; Mancini, J.D.

1991-02-01

A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

ATOMIC DATA FOR ABSORPTION-LINES FROM THE GROUND-LEVEL AT WAVELENGTHS GREATER-THAN-228-ANGSTROM

NARCIS (Netherlands)

VERNER, DA; BARTHEL, PD; TYTLER, D

1994-01-01

We list wavelengths, statistical weigths and oscillator strengths for 2249 spectral lines arising from the ground states of atoms and ions. The compilation covers all wavelengths longward of the HeII Lyman limit at 227.838 Angstrom and all the ion states of all elements from hydrogen to bismuth (Z =

Sub-Doppler spectroscopy of thioformaldehyde: Excited state perturbations and evidence for rotation-induced vibrational mixing in the ground state

International Nuclear Information System (INIS)

Clouthier, D.J.; Huang, G.; Adam, A.G.; Merer, A.J.

1994-01-01

High-resolution intracavity dye laser spectroscopy has been used to obtain sub-Doppler spectra of transitions to 350 rotational levels in the 4 1 0 band of the A 1 A 2 --X 1 A 1 electronic transition of thioformaldehyde. Ground state combination differences from the sub-Doppler spectra, combined with microwave and infrared data, have been used to improve the ground state rotational and centrifugal distortion constants of H 2 CS. The upper state shows a remarkable number of perturbations. The largest of these are caused by nearby triplet levels, with matrix elements of 0.05--0.15 cm -1 . A particularly clear singlet--triplet avoided crossing in K a ' = 7 has been shown to be caused by interaction with the F 1 component of the 3 1 6 2 vibrational level of the a 3 A 2 state. At least 53% of the S 1 levels show evidence of very small perturbations by high rovibronic levels of the ground state. The number of such perturbations is small at low J, but increases rapidly beyond J=5 such that 40%--80% of the observed S 1 levels of any given J are perturbed by ground state levels. Model calculations show that the density and J dependence of the number of perturbed levels can be explained if there is extensive rotation-induced mixing of the vibrational levels in the ground state

Ground-state properties of a supersymmetric fermion chain

International Nuclear Information System (INIS)

Fendley, Paul; Hagendorf, Christian

2011-01-01

We analyze the ground state of a strongly interacting fermion chain with a supersymmetry. We conjecture a number of exact results, such as a hidden duality between weak and strong couplings. By exploiting a scale-free property of the perturbative expansions, we find exact expressions for the order parameters, yielding the critical exponents. We show that the ground state of this fermion chain and another model in the same universality class, the XYZ chain along a line of couplings, are both written in terms of the same polynomials. We demonstrate this explicitly for up to N = 24 sites and provide consistency checks for large N. These polynomials satisfy a recursion relation related to the Painlevé VI differential equation and, using a scale-free property of these polynomials, we derive a simple and exact formula for their N→∞ limit

Non-degenerated Ground States and Low-degenerated Excited States in the Antiferromagnetic Ising Model on Triangulations

Science.gov (United States)

Jiménez, Andrea

2014-02-01

We study the unexpected asymptotic behavior of the degeneracy of the first few energy levels in the antiferromagnetic Ising model on triangulations of closed Riemann surfaces. There are strong mathematical and physical reasons to expect that the number of ground states (i.e., degeneracy) of the antiferromagnetic Ising model on the triangulations of a fixed closed Riemann surface is exponential in the number of vertices. In the set of plane triangulations, the degeneracy equals the number of perfect matchings of the geometric duals, and thus it is exponential by a recent result of Chudnovsky and Seymour. From the physics point of view, antiferromagnetic triangulations are geometrically frustrated systems, and in such systems exponential degeneracy is predicted. We present results that contradict these predictions. We prove that for each closed Riemann surface S of positive genus, there are sequences of triangulations of S with exactly one ground state. One possible explanation of this phenomenon is that exponential degeneracy would be found in the excited states with energy close to the ground state energy. However, as our second result, we show the existence of a sequence of triangulations of a closed Riemann surface of genus 10 with exactly one ground state such that the degeneracy of each of the 1st, 2nd, 3rd and 4th excited energy levels belongs to O( n), O( n 2), O( n 3) and O( n 4), respectively.

Correlation induced paramagnetic ground state in FeAl

Czech Academy of Sciences Publication Activity Database

Mohn, P.; Persson, C.; Blaha, P.; Schwarz, K.; Novák, Pavel; Eschrig, H.

2001-01-01

Roč. 87, č. 19 (2001), s. 196401-1-196401-4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z1010914 Keywords : FeAl * paramagnetic ground state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 6.668, year: 2001

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

Science.gov (United States)

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

Science.gov (United States)

Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

2017-08-01

We use one-electron non-adiabatic mixed quantum/classical simulations to explore the temperature dependence of both the ground-state structure and the excited-state relaxation dynamics of the hydrated electron. We compare the results for both the traditional cavity picture and a more recent non-cavity model of the hydrated electron and make definite predictions for distinguishing between the different possible structural models in future experiments. We find that the traditional cavity model shows no temperature-dependent change in structure at constant density, leading to a predicted resonance Raman spectrum that is essentially temperature-independent. In contrast, the non-cavity model predicts a blue-shift in the hydrated electron's resonance Raman O-H stretch with increasing temperature. The lack of a temperature-dependent ground-state structural change of the cavity model also leads to a prediction of little change with temperature of both the excited-state lifetime and hot ground-state cooling time of the hydrated electron following photoexcitation. This is in sharp contrast to the predictions of the non-cavity model, where both the excited-state lifetime and hot ground-state cooling time are expected to decrease significantly with increasing temperature. These simulation-based predictions should be directly testable by the results of future time-resolved photoelectron spectroscopy experiments. Finally, the temperature-dependent differences in predicted excited-state lifetime and hot ground-state cooling time of the two models also lead to different predicted pump-probe transient absorption spectroscopy of the hydrated electron as a function of temperature. We perform such experiments and describe them in Paper II [E. P. Farr et al., J. Chem. Phys. 147, 074504 (2017)], and find changes in the excited-state lifetime and hot ground-state cooling time with temperature that match well with the predictions of the non-cavity model. In particular, the experiments

Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering

International Nuclear Information System (INIS)

Ruedenberg, K.; Schwarz, W.H.E.

1990-01-01

Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ''atom in a molecule'' is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated

Construction of ground-state preserving sparse lattice models for predictive materials simulations

Science.gov (United States)

Huang, Wenxuan; Urban, Alexander; Rong, Ziqin; Ding, Zhiwei; Luo, Chuan; Ceder, Gerbrand

2017-08-01

First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li2xFe2(1-x)O2 and Li2xTi2(1-x)O2, for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.

Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States

KAUST Repository

Zeng, Zebing

2014-12-18

© 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. p-Quinodimethane (p-QDM) is a highly reactive hydrocarbon showing large biradical character in the ground state. It has been demonstrated that incorporation of the p-QDM moiety into an aromatic hydrocarbon framework could lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. On the other hand, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. Therefore, the synthesis of stable π-extended p-QDMs is very challenging. In this Personal Account we will briefly discuss different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties, including two types of polycyclic hydrocarbons: (1) tetrabenzo-Tschitschibabin\\'s hydrocarbons, and (2) tetracyano-rylenequinodimethanes. We will discuss how the aromaticity, substituents and steric hindrance play important roles in determining their ground states and properties. Incorporation of the p-quinodimethane moiety into aromatic hydrocarbon frameworks can lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. Furthermore, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. In this Personal Account, different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties are briefly discussed, including the roles of aromaticity, substituents and steric hindrance.

Electromagnetically Induced Transparency and Absorption of A Monochromatic Light Controlled by a Radio Frequency Field

International Nuclear Information System (INIS)

Cai Xun-Ming

2015-01-01

Electromagnetically induced transparency and absorption of a monochromatic light controlled by a radio frequency field in the cold multi-Zeeman-sublevel atoms are theoretically investigated. These Zeeman sublevels are coupled by a radio frequency (RF) field. Both electromagnetically induced transparency and electromagnetically induced absorption can be obtained by tuning the frequency of RF field for both the linear polarization and elliptical polarization monochromatic lights. When the transfer of coherence via spontaneous emission from the excited state to the ground state is considered, electromagnetically induced absorption can be changed into electromagnetically induced transparency with the change of intensity of radio field. The transparency windows controlled by the RF field can have potential applications in the magnetic-field measurement and quantum information processing. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

Ground states of the massless Derezinski-Gerard model

International Nuclear Information System (INIS)

Ohkubo, Atsushi

2009-01-01

We consider the massless Derezinski-Gerard model introduced by Derezinski and Gerard in 1999. We give a sufficient condition for the existence of a ground state of the massless Derezinski-Gerard model without the assumption that the Hamiltonian of particles has compact resolvent.

Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics

Science.gov (United States)

Finster, Felix

1997-05-01

We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like

Cluster expansion for ground states of local Hamiltonians

Directory of Open Access Journals (Sweden)

Alvise Bastianello

2016-08-01

Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

Limiting absorption principle at low energies for a mathematical model of weak interaction: the decay of a boson

International Nuclear Information System (INIS)

Barbarouxa, J.M.; Guillot, J.C.

2009-01-01

We study the spectral properties of a Hamiltonian describing the weak decay of spin 1 massive bosons into the full family of leptons. We prove that the considered Hamiltonian is self-adjoint, with a unique ground state and we derive a Mourre estimate and a limiting absorption principle above the ground state energy and below the first threshold, for a sufficiently small coupling constant. As a corollary, we prove absence of eigenvalues and absolute continuity of the energy spectrum in the same spectral interval. (authors)

Particulate and dissolved spectral absorption on the continental shelf of the southeastern United States

Science.gov (United States)

Nelson, James R.; Guarda, Sonia

1995-05-01

Visible absorption spectra of particulate and dissolved materials were characterized on the continental shelf off the southeastern United States (the South Atlantic Bight), emphasizing cross-shelf and seasonal variability. A coastal front separates turbid coastal waters from clearer midshelf waters. Spatial and seasonal patterns were evident in absorption coefficients for phytoplankton, detritus, and colored dissolved organic matter (CDOM); spectral shape parameters for CDOM and detritus; and phytoplankton chlorophyll-specific absorption. The magnitude of CDOM absorption reflected seasonal differences in freshwater discharge and the salinity of the midshelf waters. In the spring of 1993 (high discharge), CDOM absorption at 443 nm was >10 times that of total particulate absorption between 12 and 50 km offshore (0.28-0.69 m-1 versus 0.027-0.062 m-1) and up to 10 times the CDOM absorption measured in the previous summer (low discharge). Phytoplankton chlorophyll-specific absorption in the blue increased with distance from shore (from shift in phytoplankton species composition (from predominantly diatoms inshore to a cyanobacteria-dominated assemblage midshelf in summer), pigment packaging, and higher carotenoid:chlorophyll with distance from shore.

Entanglement of two ground state neutral atoms using Rydberg blockade

DEFF Research Database (Denmark)

Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles

2011-01-01

We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality...... of the entanglement is measured using global rotations of the internal states of both atoms....

Understanding the features in the ultrafast transient absorption spectra of CdSe quantum dots

Energy Technology Data Exchange (ETDEWEB)

Zhang, Cheng; Do, Thanh Nhut [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore); Ong, Xuanwei [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Chan, Yinthai [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Institute of Materials Research & Engineering, A*STAR, 2 Fusionopolis Way, Innovis, Singapore 138634 (Singapore); Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)

2016-12-20

We describe a model to explain the features of the ultrafast transient absorption (TA) spectra of CdSe core type quantum dots (QDs). The measured TA spectrum consists of contributions by the ground state bleach (GSB), stimulated emission (SE) and excited state absorption (ESA) processes associated with the three lowest energy transition of the QDs. We model the shapes of the GSB, SE and ESA spectral components after fits to the linear absorption. The spectral positions of the ESA components take into account the biexcitonic binding energy. In order to obtain the correct weightage of the GSB, SE and ESA components to the TA spectrum, we enumerate the set of coherence transfer pathways associated with these processes. From our fits of the experimental TA spectra of 65 Å diameter QDs, biexcitonic binding energies for the three lowest energy transitions are obtained.

Excited-state absorption and fluorescence dynamics of Er3+:KY3F10

Science.gov (United States)

Labbé, C.; Doualan, J. L.; Moncorgé, R.; Braud, A.; Camy, P.

2018-05-01

We report here on a complete investigation of the excited-state absorption and fluorescence dynamics of Er3+ doped KY3F10 single crystals versus dopant concentrations and optical excitation conditions. Radiative and effective (including non-radiative relaxations) emission lifetimes and branching ratios are determined from a Judd-Ofelt analysis of the absorption spectra and via specific fluorescence experiments using wavelength selective laser excitations. Excited-state absorption and emission spectra are registered within seven spectral domains, i.e. 560 nm, 650 nm, 710 nm, 810 nm, 970 nm, 1550 nm and 2750 nm. A maximum gain cross-section of 0.93 × 10-21 cm2 is determined at the potential laser wavelength of 2.801 μm for a population ratio of 0.48. Saturation of fluorescence intensities and variations of population ratios versus pumping rates are registered and confronted with a rate equation model to derive the rates of the most important up-conversion and cross-relaxation energy transfers occurring at high dopant concentrations.

Ground State Energy of the Modified Nambu-Goto String

Science.gov (United States)

Hadasz, Leszek

We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.

Ground state energy of the modified Nambu-Goto string

OpenAIRE

Hadasz, Leszek

1997-01-01

We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.

A transient absorption study of allophycocyanin

Indian Academy of Sciences (India)

Transient dynamics of allophycocyanin trimers and monomers are observed by using the pump-probe, transient absorption technique. The origin of spectral components of the transient absorption spectra is discussed in terms of both kinetics and spectroscopy. We find that the energy gap between the ground and excited ...

Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy.

Science.gov (United States)

Hayes, Dugan; Kohler, Lars; Hadt, Ryan G; Zhang, Xiaoyi; Liu, Cunming; Mulfort, Karen L; Chen, Lin X

2018-01-28

The kinetics of photoinduced electron and energy transfer in a family of tetrapyridophenazine-bridged heteroleptic homo- and heterodinuclear copper(i) bis(phenanthroline)/ruthenium(ii) polypyridyl complexes were studied using ultrafast optical and multi-edge X-ray transient absorption spectroscopies. This work combines the synthesis of heterodinuclear Cu(i)-Ru(ii) analogs of the homodinuclear Cu(i)-Cu(i) targets with spectroscopic analysis and electronic structure calculations to first disentangle the dynamics at individual metal sites by taking advantage of the element and site specificity of X-ray absorption and theoretical methods. The excited state dynamical models developed for the heterodinuclear complexes are then applied to model the more challenging homodinuclear complexes. These results suggest that both intermetallic charge and energy transfer can be observed in an asymmetric dinuclear copper complex in which the ground state redox potentials of the copper sites are offset by only 310 meV. We also demonstrate the ability of several of these complexes to effectively and unidirectionally shuttle energy between different metal centers, a property that could be of great use in the design of broadly absorbing and multifunctional multimetallic photocatalysts. This work provides an important step toward developing both a fundamental conceptual picture and a practical experimental handle with which synthetic chemists, spectroscopists, and theoreticians may collaborate to engineer cheap and efficient photocatalytic materials capable of performing coulombically demanding chemical transformations.

Satellite- and ground-based observations of atmospheric water vapor absorption in the 940 nm region

International Nuclear Information System (INIS)

Albert, P.; Smith, K.M.; Bennartz, R.; Newnham, D.A.; Fischer, J.

2004-01-01

Ground-based measurements of direct absorption of solar radiation between 9000 and 13,000 cm -1 (770-1100 nm) with a spectral resolution of 0.05 cm -1 are compared with line-by-line simulations of atmospheric absorption based on different molecular databases (HITRAN 2000, HITRAN 99, HITRAN 96 and ESA-WVR). Differences between measurements and simulations can be reduced to a great amount by scaling the individual line intensities with spectral and database dependent scaling factors. Scaling factors are calculated for the selected databases using a Marquardt non-linear least-squares fit together with a forward model for 100 cm -1 wide intervals between 10,150 and 11,250 cm -1 as well as for the water vapor absorption channels of the Medium Resolution Imaging Spectrometer (MERIS) onboard the European Space Agency's (ESA) ENVISAT platform and the Modular Optoelectronic Scanner (MOS) on the Indian IRSP-3 platform, developed by the German Aerospace Centre (DLR). For the latter, the scaling coefficients are converted into correction factors for retrieved total columnar water vapor content and used for a comparison of MOS-based retrievals of total columnar atmospheric water vapor above cloud-free land surfaces with radio soundings. The scaling factors determined for 100 cm -1 wide intervals range from 0.85 for the ESA-WVR molecular database to 1.15 for HITRAN 96. The best agreement between measurements and simulations is achieved with HITRAN 99 and HITRAN 2000, respectively, using scaling factors between 0.9 and 1. The effects on the satellite-based retrievals of columnar atmospheric water vapor range from 2% (HITRAN 2000) to 12% (ESA-WVR)

Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP

DEFF Research Database (Denmark)

Knorr, K.; Loidl, A.; Kjems, Jørgen

1981-01-01

The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....

Unambiguous assignment of the ground state of a nearly degenerate cluster

International Nuclear Information System (INIS)

Gutsev, G. L.; Khanna, S. N.; Jena, P.

2000-01-01

A synergistic approach that combines first-principles theory and electron photodetachment experiment is shown to be able to uniquely identify the ground state of a nearly degenerate cluster in the gas phase. Additionally, this approach can complement the Stern-Gerlach technique in determining the magnetic moment of small clusters unambiguously. The method, applied to a Fe 3 cluster, reveals its ground state to have a magnetic moment of 10μ B --in contrast with earlier predictions. (c) 2000 The American Physical Society

Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols

International Nuclear Information System (INIS)

Tseplin, E.E.; Tseplina, S.N.; Tuimedov, G.M.; Khvostenko, O.G.

2009-01-01

The photoelectron and UV absorption spectra of p-, m-, and o-chlorophenols in the gas phase have been obtained. On the basis of DFT B3LYP/6-311++G(d, p) calculations, the photoelectron bands have been assigned to occupied molecular orbitals. From the TDDFT B3LYP/6-311++G(d, p) calculation results, the UV absorption bands have been assigned to excited singlet states of the molecules under investigation. For each excited state a dominant transition was found. It has been shown that the energies of these singlet transitions correlate with the energy differences between the ground-state molecular orbitals participating in them. Using the UV spectra interpretation, the electronic states of molecular anions detected earlier for the same compounds by means of the resonant electron capture mass-spectrometry have been determined.

Limiting absorption principle at low energies for a mathematical model of weak interaction: the decay of a boson; Proprietes spectrales et principe d'absorption limite a faible energie pour un modele mathematique d'interaction faible: la desintegration d'un boson

Energy Technology Data Exchange (ETDEWEB)

Barbarouxa, J.M. [Centre de Physique Theorique, 13 - Marseille (France); Toulon-Var Univ. du Sud, Dept. de Mathematiques, 83 - La Garde (France); Guillot, J.C. [Centre de Mathematiques Appliquees, UMR 7641, Ecole Polytechnique - CNRS, 91 - Palaiseau (France)

2009-09-15

We study the spectral properties of a Hamiltonian describing the weak decay of spin 1 massive bosons into the full family of leptons. We prove that the considered Hamiltonian is self-adjoint, with a unique ground state and we derive a Mourre estimate and a limiting absorption principle above the ground state energy and below the first threshold, for a sufficiently small coupling constant. As a corollary, we prove absence of eigenvalues and absolute continuity of the energy spectrum in the same spectral interval. (authors)

Rayleigh approximation to ground state of the Bose and Coulomb glasses

Science.gov (United States)

Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.

2015-01-01

Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417

Electron paramagnetic resonance and optical absorption of uranium ions diluted in CdF2 single crystals

International Nuclear Information System (INIS)

Pereira, J.J.C.R.

1976-08-01

The electron paramagnetic resonance (EPR) has been studied in conection with the optical absortion spectra of Uranium ions diluted in CdF 2 single crystals. Analyses of the EPR and optical absorption spectra obtained experimentally, and a comparison with known results in the isomorfic CaF 2 , SrF 2 and BaF 2 , allowed the identification of two paramagnetic centers associated with Uranium ions. These are the U(2+) ion in cubic symmetry having the triplet γ 5 as ground state, and the U(3+) ion in cubic symmetry having the dublet γ 6 as ground state. (Author) [pt

Modeling of the stress-strain state of the ground mass contaminated with peracetic acid

Directory of Open Access Journals (Sweden)

Levenko Anna

2017-01-01

Full Text Available None of the methods described previously provides a solution to the problem that deals with the SSS evaluation of the ground mass which is under the influence of chemically active substances and, in particular, under the influence of peracetic acid. The stress-strain state of the ground mass contaminated with peracetic acid was estimated. Stresses occurring in the ground mass in the natural state were determined after the entry of acid into it and after the chemical fixation of it with sodium silicate. All the parameters of the stress-strain state of the ground mass were obtained under a number of physical and mechanical conditions. It was determined that following the work on the silicatization of the ground mass contaminated with peracetic acid the quantity of strain decreased by 26.11 to 48.9%. The comparison of the results of stress calculations indicates the stress reduction in the ground mass in 1.8 – 2.6 times after its fixing.

Kohn-Sham Theory for Ground-State Ensembles

International Nuclear Information System (INIS)

Ullrich, C. A.; Kohn, W.

2001-01-01

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles

Ground state structure of a coupled 2-fermion system in supersymmetric quantum mechanics

International Nuclear Information System (INIS)

Finster, F.

1997-01-01

We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to the N=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like. copyright 1997 Academic Press, Inc

A simple parameter-free wavefunction for the ground state of two-electron atoms

International Nuclear Information System (INIS)

Ancarani, L U; Rodriguez, K V; Gasaneo, G

2007-01-01

We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models

Trapping cold ground state argon atoms for sympathetic cooling of molecules

OpenAIRE

Edmunds, P. D.; Barker, P. F.

2014-01-01

We trap cold, ground-state, argon atoms in a deep optical dipole trap produced by a build-up cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of co-trapped metastable argon atoms using a new type of parametric loss spectroscopy. Using this technique we als...

Infrared absorption spectra of various doping states in cuprate superconductors

International Nuclear Information System (INIS)

Yonemitsu, K.; Bishop, A.R.; Lorenzana, J.

1992-01-01

Doping states in a two-dimensional three-band extended Peierls-Hubbard model was investigated within inhomogeneous Hartree-Fock and random phase approximation. They are very sensitive to small changes of interaction parameters and their distinct vibrational and optical absorption spectra can be used to identify different doping states. For electronic parameters relevant to cuprate superconductors, as intersite electron-phonon interaction strength increases, the doping state changes from a Zhang-Rice state to a covalent molecular singlet state accompanied by local quenching of the Cu magnetic moment and large local lattice distortion in an otherwise undistorted antiferromagnetic background. In a region where both intersite electron-phonon interaction and on-site electron-electron repulsion are large, we obtain new stable global phases including a bond-order-wave state and a mixed state of spin-Peierls bonds and antiferromagnetic Cu spins, as well as many metastable states. Doping in the bond-order-wave region induces separation of spin and charge. 9 refs

Guidelines for ground motion definition for the eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-06-01

Guidelines for the determination of earthquake ground motion definition for the eastern United States are established here. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large- to great-sized earthquakes (M/sub s/ > 7.5) have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes has been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data have been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data, a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the safe shutdown earthquake (SSE). A new procedure for establishing the operating basis earthquake (OBE) is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., figs., tabs

Vibrational excitation of hydrogen molecules by two-photon absorption and third-harmonic generation

Science.gov (United States)

Miyamoto, Yuki; Hara, Hideaki; Hiraki, Takahiro; Masuda, Takahiko; Sasao, Noboru; Uetake, Satoshi; Yoshimi, Akihiro; Yoshimura, Koji; Yoshimura, Motohiko

2018-01-01

We report the coherent excitation of the vibrational state of hydrogen molecules by two-photon absorption and the resultant third-harmonic generation (THG). Parahydrogen molecules cooled by liquid nitrogen are irradiated by mid-infrared nanosecond pulses at 4.8 μm with a nearly Fourier-transform-limited linewidth. The first excited vibrational state of parahydrogen is populated by two-photon absorption of the mid-infrared photons. Because of the narrow linewidth of the mid-infrared pulses, coherence between the ground and excited states is sufficient to induce higher-order processes. Near-infrared photons from the THG are observed at 1.6 μm. The dependence of the intensity of the near-infrared radiation on mid-infrared pulse energy, target pressure, and cell length is determined. We used a simple formula for THG with consideration of realistic experimental conditions to explain the observed results.

Construction and study of exact ground states for a class of quantum antiferromagnets

International Nuclear Information System (INIS)

Fannes, M.

1989-01-01

Techniques of quantum probability are used to construct the exact ground states for a class of quantum spin systems in one dimension. This class in particular contains the antiferromagnetic models introduced by various authors under the name of VBS-models. The construction permits a detailed study of these ground states. (A.C.A.S.) [pt

Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain

Directory of Open Access Journals (Sweden)

S. Paul

2017-06-01

Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.

Optical absorption spectra of Ag-11 isomers

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; Fernandez, E. M.

2009-01-01

The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground-stale confi......The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground...

Numerical simulations of oscillating soliton stars: Excited states in spherical symmetry and ground state evolutions in 3D

International Nuclear Information System (INIS)

Balakrishna, Jayashree; Bondarescu, Ruxandra; Daues, Gregory; Bondarescu, Mihai

2008-01-01

Excited state soliton stars are studied numerically for the first time. The stability of spherically symmetric S-branch excited state oscillatons under radial perturbations is investigated using a 1D code. We find that these stars are inherently unstable either migrating to the ground state or collapsing to black holes. Higher excited state configurations are observed to cascade through intermediate excited states during their migration to the ground state. This is similar to excited state boson stars [J. Balakrishna, E. Seidel, and W.-M. Suen, Phys. Rev. D 58, 104004 (1998).]. Ground state oscillatons are then studied in full 3D numerical relativity. Finding the appropriate gauge condition for the dynamic oscillatons is much more challenging than in the case of boson stars. Different slicing conditions are explored, and a customized gauge condition that approximates polar slicing in spherical symmetry is implemented. Comparisons with 1D results and convergence tests are performed. The behavior of these stars under small axisymmetric perturbations is studied and gravitational waveforms are extracted. We find that the gravitational waves damp out on a short time scale, enabling us to obtain the complete waveform. This work is a starting point for the evolution of real scalar field systems with arbitrary symmetries

Photodissociation from a manifold of rovibrational states and free-free absorption by a diatomic molecule

International Nuclear Information System (INIS)

Lebedev, V S; Presnyakov, L P

2002-01-01

An analytical approach for the description of photoabsorption by a gas or plasma medium containing atomic and molecular components in thermodynamic equilibrium is developed. Continuous absorption of radiation is due to the photodissociation of a diatomic molecule from a manifold of excited rovibrational states and free-free transitions between the two electronic terms of a quasimolecule temporarily formed during a collision of atomic particles. The formulae are obtained for individual photodissociation cross sections from a given rovibrational state and for the Boltzmann-averaged cross section. Particular attention is paid to the derivation of a general analytical expression for the total absorption coefficient including the integral contribution of bound-free and free-free radiative transitions. The consideration is based on the theory of nonadiabatic transitions combined with the approximation of a quasicontinuum for rovibrational states. The theory is applied to the investigation of photoabsorption by the H 2 + ion in the IR, visible and UV spectral regions. It is shown that our results are in good agreement with available ab initio quantal calculations of photodissociation cross sections and with semiclassical calculations of absorption coefficients. Special attention is paid to the investigation of the relative contributions of the H 2 + and H - ions to the total absorption in a wide range of wavelengths and temperatures

Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

Energy Technology Data Exchange (ETDEWEB)

Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr

2008-05-15

We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.

Photoionization of furan from the ground and excited electronic states.

Science.gov (United States)

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

Ground-state correlations within a nonperturbative approach

Czech Academy of Sciences Publication Activity Database

De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, Petr

2017-01-01

Roč. 95, č. 2 (2017), č. článku 024306. ISSN 2469-9985 R&D Projects: GA ČR GA13-07117S Institutional support: RVO:61389005 Keywords : ground state * harmonic oscillator frequency * space dimensions Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 3.820, year: 2016

Nonlinear Absorptions of CdSeTe Quantum Dots under Ultrafast Laser Radiation

Directory of Open Access Journals (Sweden)

Zhijun Chai

2016-01-01

Full Text Available The oil-soluble alloyed CdSeTe quantum dots (QDs are prepared by the electrostatic method. The basic properties of synthesized CdSeTe QDs are characterized by UV-Vis absorption spectroscopy, photoluminescence spectroscopy, inductively coupled plasma mass spectrometry, and transmission electron microscope. The off-resonant nonlinear optical properties of CdSeTe QDs are studied by femtosecond Z-scan at 1 kHz (low-repetition rate and 84 MHz (high-repetition rate. Nonlinear absorption coefficients are calculated under different femtosecond laser excitations. Due to the long luminescent lifetime of CdSeTe QDs, under the conditions of high-repetition rate, for open-aperture curve, heat accumulation and bleaching of ground state are responsible for the decrease of two-photon absorption (TPA coefficient.

Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

International Nuclear Information System (INIS)

Canko, Osman; Keskin, Mustafa; Deviren, Bayram

2008-01-01

We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found

Absorptive Capacities of Local Enterprises from the Electric-Electronics Sector In the State of Tamaulipas, Mexico

Directory of Open Access Journals (Sweden)

Francisco García Fernández

2012-02-01

Full Text Available The paper analyzes the absorptive capacities of a group of enterprises from the electric-electronics sector in the state of Tamaulipas Mexico. First, the literature on absorptive capabilities is reviewed, adopting an evolutionist approach. Then, an analysis of the sector is carried out in order to verify the recent changes made in various indicators – value of the total products by the selected states, job generation and productivity rates – based on data from the last three economic censuses. Finally, an analysis of the three selected enterprises’ absorptive capacities is addressed from a case study perspective, making our own interpretation of the construct based on the integration of the different analyzed proposals.

A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

Energy Technology Data Exchange (ETDEWEB)

Wang, Hanquan, E-mail: hanquan.wang@gmail.com [School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan Province, 650221 (China); Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221 (China)

2014-10-01

In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.

A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

International Nuclear Information System (INIS)

Wang, Hanquan

2014-01-01

In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method

Normal ground state of dense relativistic matter in a magnetic field

International Nuclear Information System (INIS)

Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.

2011-01-01

The properties of the ground state of relativistic matter in a magnetic field are examined within the framework of a Nambu-Jona-Lasinio model. The main emphasis of this study is the normal ground state, which is realized at sufficiently high temperatures and/or sufficiently large chemical potentials. In contrast to the vacuum state, which is characterized by the magnetic catalysis of chiral symmetry breaking, the normal state is accompanied by the dynamical generation of the chiral shift parameter Δ. In the chiral limit, the value of Δ determines a relative shift of the longitudinal momenta (along the direction of the magnetic field) in the dispersion relations of opposite chirality fermions. We argue that the chirality remains a good approximate quantum number even for massive fermions in the vicinity of the Fermi surface and, therefore, the chiral shift is expected to play an important role in many types of cold dense relativistic matter, relevant for applications in compact stars. The qualitative implications of the revealed structure of the normal ground state on the physics of protoneutron stars are discussed. A noticeable feature of the Δ parameter is that it is insensitive to temperature when T 0 , where μ 0 is the chemical potential, and increases with temperature for T>μ 0 . The latter implies that the chiral shift parameter is also generated in the regime relevant for heavy ion collisions.

Pade approximants for the ground-state energy of closed-shell quantum dots

International Nuclear Information System (INIS)

Gonzalez, A.; Partoens, B.; Peeters, F.M.

1997-08-01

Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and large-density limits of the energy. We estimated that the maximum error, reached for intermediate densities, is less than ≤ 3%. Within that present approximation the ground-state is found to be unpolarized. (author). 21 refs, 3 figs, 2 tabs

Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

Science.gov (United States)

Links, Jon; Shen, Yibing

2018-05-01

We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

Ground state structure of U2Mo: static and lattice dynamics study

International Nuclear Information System (INIS)

Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

2016-01-01

According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

Theory of Nonlinear Dispersive Waves and Selection of the Ground State

International Nuclear Information System (INIS)

Soffer, A.; Weinstein, M.I.

2005-01-01

A theory of time-dependent nonlinear dispersive equations of the Schroedinger or Gross-Pitaevskii and Hartree type is developed. The short, intermediate and large time behavior is found, by deriving nonlinear master equations (NLME), governing the evolution of the mode powers, and by a novel multitime scale analysis of these equations. The scattering theory is developed and coherent resonance phenomena and associated lifetimes are derived. Applications include Bose-Einstein condensate large time dynamics and nonlinear optical systems. The theory reveals a nonlinear transition phenomenon, 'selection of the ground state', and NLME predicts the decay of excited state, with half its energy transferred to the ground state and half to radiation modes. Our results predict the recent experimental observations of Mandelik et al. in nonlinear optical waveguides

Ground-state properties of third-row elements with nonlocal density functionals

International Nuclear Information System (INIS)

Bagno, P.; Jepsen, O.; Gunnarsson, O.

1989-01-01

The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state

Ground-state configuration of neutron-rich Aluminum isotopes through Coulomb Breakup

Directory of Open Access Journals (Sweden)

Chakraborty S.

2014-03-01

Full Text Available Neutron-rich 34,35Al isotopes have been studied through Coulomb excitation using LAND-FRS setup at GSI, Darmstadt. The method of invariant mass analysis has been used to reconstruct the excitation energy of the nucleus prior to decay. Comparison of experimental CD cross-section with direct breakup model calculation with neutron in p3/2 orbital favours 34Al(g.s⊗νp3/2 as ground state configuration of 35Al. But ground state configuration of 34Al is complicated as evident from γ-ray spectra of 33Al after Coulomb breakup of 34Al.

Nonlinear absorption properties of some 1,4,8,11,15,18,22,25-octaalkylphthalocyanines and their metallated derivatives

OpenAIRE

BLAU, WERNER

2003-01-01

PUBLISHED The third-order nonlinear optical properties of a series of 15 unmetallated and metallated 1,4,8,11,15,18,22,25-octaalkylphthalocyanines have been investigated. The palladium-metallated compound is the strongest nonlinear absorber of the series, but, due to its comparatively high linear absorption coefficient, it exhibits a relatively low ratio of excited- to ground-state absorption cross-sections (?) when compared to the other compounds. The highest values for ? were found for d...

Coherence and entanglement in the ground state of a bosonic Josephson junction: From macroscopic Schroedinger cat states to separable Fock states

International Nuclear Information System (INIS)

Mazzarella, G.; Toigo, F.; Salasnich, L.; Parola, A.

2011-01-01

We consider a bosonic Josephson junction made of N ultracold and dilute atoms confined by a quasi-one-dimensional double-well potential within the two-site Bose-Hubbard model framework. The behavior of the system is investigated at zero temperature by varying the interatomic interaction from the strongly attractive regime to the repulsive one. We show that the ground state exhibits a crossover from a macroscopic Schroedinger-cat state to a separable Fock state through an atomic coherent regime. By diagonalizing the Bose-Hubbard Hamiltonian we characterize the emergence of the macroscopic cat states by calculating the Fisher information F, the coherence by means of the visibility α of the interference fringes in the momentum distribution, and the quantum correlations by using the entanglement entropy S. Both Fisher information and visibility are shown to be related to the ground-state energy by employing the Hellmann-Feynman theorem. This result, together with a perturbative calculation of the ground-state energy, allows simple analytical formulas for F and α to be obtained over a range of interactions, in excellent agreement with the exact diagonalization of the Bose-Hubbard Hamiltonian. In the attractive regime the entanglement entropy attains values very close to its upper limit for a specific interaction strength lying in the region where coherence is lost and self-trapping sets in.

Guidelines for earthquake ground motion definition for the Eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-01-01

Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors

Quantum double-well chain: Ground-state phases and applications to hydrogen-bonded materials

International Nuclear Information System (INIS)

Wang, X.; Campbell, D.K.; Gubernatis, J.E.

1994-01-01

Extrapolating the results of hybrid quantum Monte Carlo simulations to the zero temperature and infinite-chain-length limits, we calculate the ground-state phase diagram of a system of quantum particles on a chain of harmonically coupled, symmetric, quartic double-well potentials. We show that the ground state of this quantum chain depends on two parameters, formed from the ratios of the three natural energy scales in the problem. As a function of these two parameters, the quantum ground state can exhibit either broken symmetry, in which the expectation values of the particle's coordinate are all nonzero (as would be the case for a classical chain), or restored symmetry, in which the expectation values of the particle's coordinate are all zero (as would be the case for a single quantum particle). In addition to the phase diagram as a function of these two parameters, we calculate the ground-state energy, an order parameter related to the average position of the particle, and the susceptibility associated with this order parameter. Further, we present an approximate analytic estimate of the phase diagram and discuss possible physical applications of our results, emphasizing the behavior of hydrogen halides under pressure

Study of ground state optical transfer for ultracold alkali dimers

Science.gov (United States)

Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane

2013-05-01

Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).

Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling

Science.gov (United States)

Sakamoto, Ryohei; Ono, Yosuke; Hatsuda, Rei; Shiina, Kenta; Arahata, Emiko; Mori, Hiroyuki

2017-07-01

We study an effect of spin-1/2 fermions on the ground state of a Bose system with equal Rashba and Dresselhaus spin-orbit coupling. By using mean-field and tight-binding approximations, we show the ground state phase diagram of the Bose system in the spin-orbit coupled Bose-Fermi mixture and find that the characteristic phase domain, where a spin current of fermions may be induced, can exist even in the presence of a significantly large number of fermions.

Sideband cooling of micromechanical motion to the quantum ground state.

Science.gov (United States)

Teufel, J D; Donner, T; Li, Dale; Harlow, J W; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W

2011-07-06

The advent of laser cooling techniques revolutionized the study of many atomic-scale systems, fuelling progress towards quantum computing with trapped ions and generating new states of matter with Bose-Einstein condensates. Analogous cooling techniques can provide a general and flexible method of preparing macroscopic objects in their motional ground state. Cavity optomechanical or electromechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime--in which a system has less than a single quantum of motion--has been difficult because sideband cooling has not sufficiently overwhelmed the coupling of low-frequency mechanical systems to their hot environments. Here we demonstrate sideband cooling of an approximately 10-MHz micromechanical oscillator to the quantum ground state. This achievement required a large electromechanical interaction, which was obtained by embedding a micromechanical membrane into a superconducting microwave resonant circuit. To verify the cooling of the membrane motion to a phonon occupation of 0.34 ± 0.05 phonons, we perform a near-Heisenberg-limited position measurement within (5.1 ± 0.4)h/2π, where h is Planck's constant. Furthermore, our device exhibits strong coupling, allowing coherent exchange of microwave photons and mechanical phonons. Simultaneously achieving strong coupling, ground state preparation and efficient measurement sets the stage for rapid advances in the control and detection of non-classical states of motion, possibly even testing quantum theory itself in the unexplored region of larger size and mass. Because mechanical oscillators can couple to light of any frequency, they could also serve as a unique intermediary for transferring quantum information between microwave and optical domains.

Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.

Science.gov (United States)

Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser

2014-02-18

The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from

Optical absorption spectra of semiconductors and insulators: ab initio calculation of many-body effects

International Nuclear Information System (INIS)

Albrecht, Stefan

1999-01-01

A method for the inclusion of self-energy and excitonic effects in first-principle calculations of absorption spectra, within the state-of-the-art plane wave pseudopotential approach, is presented. Starting from a ground state calculation, using density functional theory (DFT) in the local density approximation (LDA), we correct the exchange-correlation potential of DFT-LDA with the self-energy applying Hedin's GW approximation to obtain the physical quasiparticles states. The electron-hole interaction is treated solving an effective two-particle equation, which we derive from Hedin's coupled integral equations, leading to the fundamental Bethe-Salpeter equation in an intermediate step. The interaction kernel contains the screened electron-hole Coulomb interaction and the electron-hole exchange effects, which reflect the microscopic structure of the system and are thus also called local-field effects. We obtain the excitonic eigenstates through diagonalization. This allows us a detailed analysis of the optical properties. The application of symmetry properties enables us to reduce the size of the two-particle Hamiltonian matrix, thus minimizing the computational effort. We apply our method to silicon, diamond, lithium oxide and the sodium tetramer. Good agreement with experiment is obtained for the absorption spectra of Si and diamond, the static dielectric constant of diamond, and for the onset of optical absorption of Li 2 O due to discrete bound excitons. We discuss various approximations of our method and show the strong mixing of independent particle transitions to a bound excitonic state in the Na 4 cluster. The influence of ground state calculations on optical spectra is investigated under particular consideration of the pseudopotential generation and we discuss the use of different Brillouin zone point sampling schemes for spectral calculations. (author) [fr

Symmetry Breakdown in Ground State Dissociation of HD+

International Nuclear Information System (INIS)

Ben-Itzhak, I.; Wells, E.; Carnes, K. D.; Krishnamurthi, Vidhya; Weaver, O. L.; Esry, B. D.

2000-01-01

Experimental studies of the dissociation of the electronic ground state of HD + following ionization of HD by fast proton impact indicate that the H + +D 1s dissociation channel is more likely than the H1s+D + dissociation channel by about 7% . This isotopic symmetry breakdown is due to the finite nuclear mass correction to the Born-Oppenheimer approximation which makes the 1sσ state 3.7 meV lower than the 2pσ state at the dissociation limit. The measured fractions of the two dissociation channels are in agreement with coupled-channels calculations of 1sσ to 2pσ transitions. (c) 2000 The American Physical Society

Non-Gaussian ground-state deformations near a black-hole singularity

Science.gov (United States)

Hofmann, Stefan; Schneider, Marc

2017-03-01

The singularity theorem by Hawking and Penrose qualifies Schwarzschild black holes as geodesic incomplete space-times. Albeit this is a mathematically rigorous statement, it requires an operational framework that allows us to probe the spacelike singularity via a measurement process. Any such framework necessarily has to be based on quantum theory. As a consequence, the notion of classical completeness needs to be adapted to situations where the only adequate description is in terms of quantum fields in dynamical space-times. It is shown that Schwarzschild black holes turn out to be complete when probed by self-interacting quantum fields in the ground state and in excited states. The measure for populating quantum fields on hypersurfaces in the vicinity of the black-hole singularity goes to zero towards the singularity. This statement is robust under non-Gaussian deformations of and excitations relative to the ground state. The physical relevance of different completeness concepts for black holes is discussed.

Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

Science.gov (United States)

Borges, L. H. C.; Barone, F. A.

2016-02-01

Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

Energy Technology Data Exchange (ETDEWEB)

Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)

2016-02-15

Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

International Nuclear Information System (INIS)

Borges, L.H.C.; Barone, F.A.

2016-01-01

Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

Spin-polarized ground state and exact quantization at ν=5/2

Science.gov (United States)

Pan, Wei

2002-03-01

The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.

Beta strength distributions in neutron-deficient Kr and Sr isotopes using a total absorption spectrometer

CERN Document Server

Maréchal, F

2003-01-01

Far from the line of stability, beta -decay studies are often a primary source of information on nuclear structure. The measured beta -strength distribution for a given decay can be used to verify the accuracy of our theoretical description of the parent nucleus ground state and the states populated in the daughter nucleus. Total absorption spectrometers based on large NaI crystals are well suited tools to determine the beta -strength distribution over the whole Q /sub EC/ decay window. The newly built spectrometer TAgS, dedicated to such studies, is presented and its performances and possibilities are discussed in the light of experiments performed at the ISOLDE /CERN mass separator. The resulting information on ground state deformations for the /sup 74/Kr and /sup 76/Sr isotopes are discussed. (22 refs).

Structural instability and ground state of the U_2Mo compound

International Nuclear Information System (INIS)

Losada, E.L.; Garcés, J.E.

2015-01-01

This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.

Novel xenon calibration scheme for two-photon absorption laser induced fluorescence of hydrogen

Energy Technology Data Exchange (ETDEWEB)

Elliott, Drew; Scime, Earl; Short, Zachary, E-mail: zdshort@mix.wvu.edu [Department of Physics and Astronomy, West Virginia University, Morgantown, West Virginia 26056 (United States)

2016-11-15

Two photon absorption laser induced fluorescence (TALIF) measurements of neutral hydrogen and its isotopes are typically calibrated by performing TALIF measurements on krypton with the same diagnostic system and using the known ratio of the absorption cross sections [K. Niemi et al., J. Phys. D 34, 2330 (2001)]. Here we present the measurements of a new calibration method based on a ground state xenon scheme for which the fluorescent emission wavelength is nearly identical to that of hydrogen, thereby eliminating chromatic effects in the collection optics and simplifying detector calibration. We determine that the ratio of the TALIF cross sections of xenon and hydrogen is 0.024 ± 0.001.

On the topological ground state of E-infinity spacetime and the super string connection

International Nuclear Information System (INIS)

El Naschie, M.S.

2007-01-01

There are at present a huge number of valid super string ground states, making the one corresponding to our own universe extremely hard to determine. Therefore it may come as quite a surprise that it is a rather simple undertaking to determine the exact topological ground state of E-infinity Cantorian spacetime theory. Similar to the ground state of the Higgs for E-infinity, the expectation value of the topological ground state is non-zero and negative. Its value is given exactly by -bar o -∼ n(1/φ) n =-(4+φ 3 ) where φ=(5-1)/2 and n represents an integer Menger-Uhryson dimension running from n=0 to n=-∼. Recalling that the average dimension of ε (∼) is given by ∼ =4+φ 3 , one could interpret this result as saying that our E-infinity spacetime may be viewed as an in itself closed manifold given by the remarkable equation: + =zeroThus in a manner of speaking, the universe could have spontaneously tunnelled into existence from virtual nothingness

Ground-state electronic structure of actinide monocarbides and mononitrides

DEFF Research Database (Denmark)

Petit, Leon; Svane, Axel; Szotek, Z.

2009-01-01

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increa...

Guidelines for earthquake ground motion definition for the eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-01-01

Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., 2 figs., 1 tab

Quantifying confidence in density functional theory predictions of magnetic ground states

Science.gov (United States)

Houchins, Gregory; Viswanathan, Venkatasubramanian

2017-10-01

Density functional theory (DFT) simulations, at the generalized gradient approximation (GGA) level, are being routinely used for material discovery based on high-throughput descriptor-based searches. The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, oftentimes good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first-principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a postprocessing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li-ion and Na-ion cathode materials and the c-value metric correctly identifies that GGA-level DFT will have low predictability for NaFePO4F . Further, there

Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

International Nuclear Information System (INIS)

Zapletal, David; Heřman, Pavel

2014-01-01

Nowadays, much effort is devoted to the study of photosynthesis which could be the basis for an ideal energy source in the future. To be able to create such an energy source – an artificial photosynthetic complex, the first step is a detailed understanding of the function of photosynthetic complexes in living organisms. Photosynthesis starts with the absorption of a solar photon by one of the LH (light-harvesting) pigment–protein complexes and transferring the excitation energy to the reaction center where a charge separation is initiated. The geometric structure of some LH complexes is known in great detail, e.g. for the LH2 complexes of purple bacteria. For understanding of photosynthesis first stage efficiency, it is necessary to study especially optical properties of LH complexes. In this paper we present simulated absorption and steady-state fluorescence spectra for ring molecular system within full Hamiltonian model. Such system can model bacteriochlorophyll ring of peripheral light-harvesting complex LH2 from purple bacterium Rhodopseudomonas acidophila (Rhodoblastus acidophilus). Dynamic disorder (coupling with phonon bath) simultaneously with uncorrelated static disorder (transfer integral fluctuations) is used in our present simulations. We compare and discuss our new results with our previously published ones and of course with experimental data. - Highlights: • We model absorption and steady state fluorescence spectra for B850 ring from LH2. • Fluctuations of environment is modelled by static and dynamic disorder. • Full Hamiltonian model is compared with the nearest neighbour approximation one. • Simulated fluorescence spectrum is compared with experimental data

The ground-state phase diagrams of the spin-3/2 Ising model

International Nuclear Information System (INIS)

Canko, Osman; Keskin, Mustafa

2003-01-01

The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes

Fission barriers and asymmetric ground states in the relativistic mean-field theory

International Nuclear Information System (INIS)

Rutz, K.; Reinhard, P.G.; Greiner, W.

1995-01-01

The symmetric and asymmetric fission path for 240 Pu, 232 Th and 226 Ra is investigated within the relativistic mean-field model. Standard parametrizations which are well fitted to nuclear ground-state properties are found to deliver reasonable qualitative and quantitative features of fission, comparable to similar nonrelativistic calculations. Furthermore, stable octupole deformations in the ground states of radium isotopes are investigated. They are found in a series of isotopes, qualitatively in agreement with nonrelativistic models. But the quantitative details differ amongst the models and between the various relativistic parametrizations. (orig.)

Numerical study of ground state and low lying excitations of quantum antiferromagnets

International Nuclear Information System (INIS)

Trivedi, N.; Ceperley, D.M.

1989-01-01

The authors have studied, via Green function Monte Carlo (GFMC), the S = 1/2 Heisenberg quantum antiferromagnet in two dimensions on a square lattice. They obtain the ground state energy with only statistical errors E 0 /J = -0.6692(2), the staggered magnetization m † = 0.31(2), and from the long wave length behavior of the structure factor, the spin wave velocity c/c o = 1.14(5). They show that the ground state wave function has long range pair correlations arising from the zero point motion of spin waves

Optimized RVB states of the 2-d antiferromagnet: ground state and excitation spectrum

Science.gov (United States)

Chen, Yong-Cong; Xiu, Kai

1993-10-01

The Gutzwiller projection of the Schwinger-boson mean-field solution of the 2-d spin- {1}/{2} antiferromagnet in a square lattice is shown to produce the optimized, parameter-free RVB ground state. We get -0.6688 J/site and 0.311 for the energy and the staggered magnetization. The spectrum of the excited states is found to be linear and gapless near k≅0. Our calculation suggests, upon breaking of the rotational symmetry, ɛ k≅2JZ r1-γ 2k with Zr≅1.23.

Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption

OpenAIRE

Pop, Flavia; Lewis, William; Amabilino, David B.

2016-01-01

Mono- and di-alkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives (TDPPs) have been synthesised and their solid state packing and absorption properties have been correlated. In this library of compounds the bulkier substituents distort the geometry of the chromophores and shift the lowest energy absorption band as a consequence of reduced π–π stacking and inter-chromophore overlap. Longitudinal displacement of the conjugated core is affected by donor–acceptor intermolecular ...

Ground-state energy for 1D (t,U,X)-model at low densities

International Nuclear Information System (INIS)

Buzatu, F.D.

1992-09-01

In describing the properties of quasi-1D materials with a highly-screened interelectronic potential, an attractive hopping term has to be added to the Hubbard Hamiltonian. The effective interaction and the ground-state energy in ladder approximation are analyzed. At low electronic densities, the attractive part of the interaction, initially smaller than the repulsive term, can become more effective, the ground-state energy decreasing below the unperturbed value. (author). 12 refs, 4 figs

Small RNA Sequencing Reveals Dlk1-Dio3 Locus-Embedded MicroRNAs as Major Drivers of Ground-State Pluripotency.

Science.gov (United States)

Moradi, Sharif; Sharifi-Zarchi, Ali; Ahmadi, Amirhossein; Mollamohammadi, Sepideh; Stubenvoll, Alexander; Günther, Stefan; Salekdeh, Ghasem Hosseini; Asgari, Sassan; Braun, Thomas; Baharvand, Hossein

2017-12-12

Ground-state pluripotency is a cell state in which pluripotency is established and maintained through efficient repression of endogenous differentiation pathways. Self-renewal and pluripotency of embryonic stem cells (ESCs) are influenced by ESC-associated microRNAs (miRNAs). Here, we provide a comprehensive assessment of the "miRNome" of ESCs cultured under conditions favoring ground-state pluripotency. We found that ground-state ESCs express a distinct set of miRNAs compared with ESCs grown in serum. Interestingly, most "ground-state miRNAs" are encoded by an imprinted region on chromosome 12 within the Dlk1-Dio3 locus. Functional analysis revealed that ground-state miRNAs embedded in the Dlk1-Dio3 locus (miR-541-5p, miR-410-3p, and miR-381-3p) promoted pluripotency via inhibition of multi-lineage differentiation and stimulation of self-renewal. Overall, our results demonstrate that ground-state pluripotency is associated with a unique miRNA signature, which supports ground-state self-renewal by suppressing differentiation. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Search for the weak non-analog Fermi branch in the 42Sc ground state beta decay

International Nuclear Information System (INIS)

DelVecchio, R.M.; Daehnick, W.W.

1978-01-01

We have searched for the β-decay branch from the 4 2Sc ground state to the 1.837 MeV level in 4 2Ca. Since both states are J/sup π/ = 0 + , T = 1, this decay is an example of a non-analog Fermi decay which could occur by reason of some mixing of the analog ground states into the lowest excited 0 + state in both 4 2Sc and 4 2Ca. As a signal for this branch, we looked for a subsequent cascade γ ray with a Ge(Li) detector-rabbit arrangement. We found a branching ratio of (2.2 +- 1.7) x 10 - 5 relative to the superallowed ground state to ground state decay. Interpreted as an upper limit, this corresponds to a branching ratio - 5 at the 68% confidence level. This result is at the lower bound of what present theory can predict with a Coulomb force mixing calculation

Optical Absorption and Electron Injection of 4-(Cyanomethylbenzoic Acid Based Dyes: A DFT Study

Directory of Open Access Journals (Sweden)

Yuehua Zhang

2015-01-01

Full Text Available Density functional theory (DFT and time-dependent density functional theory (TDDFT calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethylbenzoic acid based dyes (AG1 and AG2 used for dye-sensitized solar cells (DSSCs. The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b two sensitizers exhibited intense absorption in the UV-Vis region, and (c the excited state oxidation potential was higher than the conduction band edge of TiO2 photoanode. As a result, a solar cell based on the 4-(cyanomethylbenzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.

Effect of size and indium-composition on linear and nonlinear optical absorption of InGaN/GaN lens-shaped quantum dot

International Nuclear Information System (INIS)

Jbara, Ahmed S; Othaman, Zulkafli; Saeed, M A

2016-01-01

Based on the Schrödinger equation for envelope function in the effective mass approximation, linear and nonlinear optical absorption coefficients in a multi-subband lens quantum dot are investigated. The effects of quantum dot size on the interband and intraband transitions energy are also analyzed. The finite element method is used to calculate the eigenvalues and eigenfunctions. Strain and In-mole-fraction effects are also studied, and the results reveal that with the decrease of the In-mole fraction, the amplitudes of linear and nonlinear absorption coefficients increase. The present computed results show that the absorption coefficients of transitions between the first excited states are stronger than those of the ground states. In addition, it has been found that the quantum dot size affects the amplitudes and peak positions of linear and nonlinear absorption coefficients while the incident optical intensity strongly affects the nonlinear absorption coefficients. (paper)

Electronic and ground state properties of ThTe

Energy Technology Data Exchange (ETDEWEB)

Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

2016-05-06

The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Chen Li [Department of Dynamics at Surfaces, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, Goettingen (Germany); Ueta, Hirokazu; Beck, Rainer D. [Laboratoire de Chimie Physique Moleculaire, Ecole Polytechnique Federale de Lausanne (Switzerland); Bisson, Regis [Aix-Marseille Universite, PIIM, CNRS, UMR 7345, 13397 Marseille (France)

2013-05-15

We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic passage with detection of surface-bound reaction products by reflection absorption infrared spectroscopy (RAIRS). RAIRS is a non-invasive infrared spectroscopic detection technique that enables online monitoring of the buildup of reaction products on the target surface during reactant deposition by a molecular beam. The product uptake rate obtained by calibrated RAIRS detection yields the coverage dependent state-resolved reaction probability S({theta}). Furthermore, the infrared absorption spectra of the adsorbed products obtained by the RAIRS technique provide structural information, which help to identify nascent reaction products, investigate reaction pathways, and determine branching ratios for different pathways of a chemisorption reaction. Measurements of the dissociative chemisorption of methane on Pt(111) with this new apparatus are presented to illustrate the utility of RAIRS detection for highly detailed studies of chemical reactions at the gas/surface interface.

Zero-Magnetic-Field Spin Splitting of Polaron's Ground State Energy Induced by Rashba Spin-Orbit Interaction

International Nuclear Information System (INIS)

Liu Jia; Xiao Jingling

2006-01-01

We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron areal density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the polaron are more stable than electron's.

Ground state energy and width of 7He from 8Li proton knockout

International Nuclear Information System (INIS)

Denby, D. H.; DeYoung, P. A.; Hall, C. C.; Baumann, T.; Bazin, D.; Spyrou, A.; Breitbach, E.; Howes, R.; Brown, J.; Frank, N.; Gade, A.; Mosby, S. M.; Peters, W. A.; Thoennessen, M.; Hinnefeld, J.; Hoffman, C. R.; Jenson, R. A.; Luther, B.; Olson, C. W.; Schiller, A.

2008-01-01

The ground state energy and width of 7 He has been measured with the Modular Neutron Array (MoNA) and superconducting dipole Sweeper magnet experimental setup at the National Superconducting Cyclotron Laboratory. 7 He was produced by proton knockout from a secondary 8 Li beam. The measured decay energy spectrum is compared to simulations based on Breit-Wigner line shape with an energy-dependent width for the resonant state. The energy of the ground state is found to be 400(10) keV with a full-width at half-maximum of 125( -15 +40 ) keV

Energies of the ground state and first excited 0 sup + state in an exactly solvable pairing model

CERN Document Server

Dinh Dang, N

2003-01-01

Several approximations are tested by calculating the ground-state energy and the energy of the first excited 0 sup + state using an exactly solvable model with two symmetric levels interacting via a pairing force. They are the BCS approximation (BCS), Lipkin-Nogami (LN) method, random-phase approximation (RPA), quasiparticle RPA (QRPA), the renormalized RPA (RRPA), and renormalized QRPA (RQRPA). It is shown that, in the strong-coupling regime, the QRPA which neglects the scattering term of the model Hamiltonian offers the best fit to the exact solutions. A recipe is proposed using the RRPA and RQRPA in combination with the pairing gap given by the LN method. Applying this recipe, it is shown that the superfluid-normal phase transition is avoided, and a reasonably good description for both of the ground-state energy and the energy of the first excited 0 sup + state is achieved. (orig.)

Towards the measurement of the ground-state hyperfine splitting of antihydrogen

Energy Technology Data Exchange (ETDEWEB)

Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)

2012-12-15

The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.

Linear photophysics, two-photon absorption and femtosecond transient absorption spectroscopy of styryl dye bases

Energy Technology Data Exchange (ETDEWEB)

Shaydyuk, Ye.O. [Institute of Physics, Prospect Nauki, 46, Kyiv-28 03028 Ukraine (Ukraine); Levchenko, S.M. [Institute of Molecular Biology and Genetics, 150, Akademika Zabolotnoho Str., Kyiv 036803 (Ukraine); Kurhuzenkau, S.A. [Department of Chemistry, University of Parma, Parco Area delle Scienze 17/A, Parma 43124 (Italy); Anderson, D. [NanoScienece Technology Center, University of Central Florida, 12424 Research Parkway, PAV400, Orlando, FL 32826 (United States); Department of Chemistry, University of Central Florida, 4111 Libra Drive, PSB225, Orlando, FL 32816 (United States); Masunov, A.E. [NanoScienece Technology Center, University of Central Florida, 12424 Research Parkway, PAV400, Orlando, FL 32826 (United States); Department of Chemistry, University of Central Florida, 4111 Libra Drive, PSB225, Orlando, FL 32816 (United States); South Ural State University, Lenin pr. 76, Chelyabinsk 454080 (Russian Federation); Department of Condensed Matter Physics, National Research Nuclear University MEPhI, Kashirskoye shosse 31, Moscow 115409 (Russian Federation); Photochemistry Center RAS, ul. Novatorov 7a, Moscow 119421 (Russian Federation); Kachkovsky, O.D.; Slominsky, Yu.L.; Bricks, J.L. [Insitute of Organic Chemistry, Murmanskaya Street, 5, Kyiv 03094 (Ukraine); Belfield, K.D. [College of Science and Liberal Arts, New Jersey Institute of Technology, University Heights, Newark, NJ 07102 (United States); School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 (China); Bondar, M.V., E-mail: mbondar@mail.ucf.edu [Institute of Physics, Prospect Nauki, 46, Kyiv-28 03028 Ukraine (Ukraine)

2017-03-15

The steady-state and time-resolved linear spectral properties, two-photon absorption spectra and fast relaxation processes in the excited states of styryl base-type derivatives were investigated. The nature of linear absorption, fluorescence and excitation anisotropy spectra were analyzed in solvents of different polarity at room temperature and specific dependence of the solvatochromic behavior on the donor-acceptor strength of the terminal substituents was shown. Two-photon absorption (2PA) efficiency of styryl dye bases was determined in a broad spectral range using two-photon induced fluorescence technique, and cross-sections maxima of ~ 100 GM were found. The excited state absorption (ESA) and fast relaxation processes in the molecular structures were investigated by transient absorption femtosecond pump-probe methodology. The role of twisted intramolecular charge transfer (TICT) effect in the excited state of styryl dye base with dimethylamino substituent was shown. The experimental spectroscopic data were also verified by quantum chemical calculations at the Time Dependent Density Functional Theory level, combined with a polarizable continuum model.

Exact ground state of finite Bose-Einstein condensates on a ring

International Nuclear Information System (INIS)

Sakmann, Kaspar; Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.

2005-01-01

The exact ground state of the many-body Schroedinger equation for N bosons on a one-dimensional ring interacting via a pairwise δ-function interaction is presented for up to 50 particles. The solutions are obtained by solving Lieb and Liniger's system of coupled transcendental equations numerically for finite N. The ground-state energies for repulsive and attractive interactions are shown to be smoothly connected at the point of zero interaction strength, implying that the Bethe ansatz can be used also for attractive interactions for all cases studied. For repulsive interactions the exact energies are compared to (i) Lieb and Liniger's thermodynamic limit solution and (ii) the Tonks-Girardeau gas limit. It is found that the energy of the thermodynamic limit solution can differ substantially from that of the exact solution for finite N when the interaction is weak or when N is small. A simple relation between the Tonks-Girardeau gas limit and the solution for finite interaction strength is revealed. For attractive interactions we find that the true ground-state energy is given to a good approximation by the energy of the system of N attractive bosons on an infinite line, provided the interaction is stronger than the critical interaction strength of mean-field theory

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

Science.gov (United States)

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Ground state energies from converging and diverging power series expansions

International Nuclear Information System (INIS)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

2016-01-01

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

Ground state energies from converging and diverging power series expansions

Energy Technology Data Exchange (ETDEWEB)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E., E-mail: eugene-stefanovich@usa.net; Su, Q.; Grobe, R.

2016-10-15

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

2D XXZ model ground state properties using an analytic Lanczos expansion

International Nuclear Information System (INIS)

Witte, N.S.; Hollenberg, L.C.L.; Weihong Zheng

1997-01-01

A formalism was developed for calculating arbitrary expectation values for any extensive lattice Hamiltonian system using a new analytic Lanczos expansion, or plaquette expansion, and a recently proved exact theorem for ground state energies. The ground state energy, staggered magnetisation and the excited state gap of the 2D anisotropic antiferromagnetic Heisenberg Model are then calculated using this expansion for a range of anisotropy parameters and compared to other moment based techniques, such as the t-expansion, and spin-wave theory and series expansion methods. It was found that far from the isotropic point all moment methods give essentially very similar results, but near the isotopic point the plaquette expansion is generally better than the others. 20 refs., 6 tabs

Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy

CERN Multimedia

Lievens, P; Rajabali, M M; Krieger, A R

By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\

Ground state solutions for asymptotically periodic Schrodinger equations with critical growth

Directory of Open Access Journals (Sweden)

Hui Zhang

2013-10-01

Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.

On the ground state of the two-dimensional non-ideal Bose gas

International Nuclear Information System (INIS)

Lozovik, Yu.E.; Yudson, V.I.

1978-01-01

The theory of the ground state of the two-dimensional non-ideal Bose gas is presented. The conditions for the validity of the ladder and the Bogolubov approximations are derived. These conditions ensure the existence of a Bose condensate in the ground state of two-dimensional systems. These conditions are different from the corresponding conditions for the three-dimensional case. The connection between the effective interaction and the two-dimensional scattering amplitude at some characteristic energy kappa 2 /2m (not equal to 0) is obtained (f(kappa = 0) = infinity in the two-dimensional case). (Auth.)

Magnetic ground and remanent states of synthetic metamagnets with perpendicular anisotropy

International Nuclear Information System (INIS)

Kiselev, N S; Roessler, U K; Bogdanov, A N; Hellwig, O

2011-01-01

In this work, we summarize our theoretical results within a phenomenological micromagnetic approach for magnetic ground state and nonequilibrium states as topological magnetic defects in multilayers with strong perpendicular anisotropy and antiferromagnetic (AF) interlayer exchange coupling (IEC), e.g. [Co/Pt(Pd)]/Ru(Ir, NiO). We give detailed analysis of our model together with the most representative results which elucidate common features of such systems. We discuss phase diagrams of the magnetic ground state, and compare solutions of our model with experimental data. A model to assess the stability of so-called tiger tail patterns is presented. It is found that these modulated topological defect cannot be stabilized by an interplay between magnetostatic and IEC energies only. It is argued that tiger tail patterns arise as nuclei of ferro-stripe structure in AF domain walls and that they are stabilized by domain wall pinning.

Ground states for light and heavy quark hadrons

Energy Technology Data Exchange (ETDEWEB)

Anderson, J T [Physics Dept., Philippines Univ., Manila (Philippines)

1994-01-01

According to de Rujula et al. if the degenerate multiplet masses are known then it is not necessary to parametrize the interactions. With degenerate multiplet masses calculated from the spinorial decomposition of the SU(2)xSU(2) part of the SU(6)xSU(6) symmetry, the ground states for 3, 4 and 5 quark hadrons are calculated in terms of the Cartan matrix integers n[sub [alpha

CH+(1-0) and 13CH+(1-0) absorption lines in the direction of massive star-forming regions

NARCIS (Netherlands)

Falgarone, E.; Godard, B.; Cernicharo, J.; de Luca, M.; Gerin, M.; Phillips, T. G.; Black, J. H.; Lis, D. C.; Bell, T. A.; Boulanger, F.; Coutens, A.; Dartois, E.; Encrenaz, P.; Giesen, T.; Goicoechea, J. R.; Goldsmith, P. F.; Gupta, H.; Gry, C.; Hennebelle, P.; Herbst, E.; Hily-Blant, P.; Joblin, C.; Kaźmierczak, M.; Kołos, R.; Krełowski, J.; Martin-Pintado, J.; Monje, R.; Mookerjea, B.; Neufeld, D. A.; Perault, M.; Pearson, J. C.; Persson, C.; Plume, R.; Salez, M.; Schmidt, M.; Sonnentrucker, P.; Stutzki, J.; Teyssier, D.; Vastel, C.; Yu, S.; Menten, K.; Geballe, T. R.; Schlemmer, S.; Shipman, R.; Tielens, A. G. G. M.; Philipp, S.; Cros, A.; Zmuidzinas, J.; Samoska, L. A.; Klein, K.; Lorenzani, A.; Szczerba, R.; Péron, I.; Cais, P.; Gaufre, P.; Ravera, L.; Morris, P.; Lord, S.; Planesas, P.

2010-01-01

We report the detection of the ground-state rotational transition of the methylidyne cation CH+ and its isotopologue 13CH+ toward the remote massive star-forming regions W33A, W49N, and W51 with the HIFI instrument onboard the Herschel satellite. Both lines are seen only in absorption against the

Excited-state dynamics of a ruthenium(II) catalyst studied by transient photofragmentation in gas phase and transient absorption in solution

Energy Technology Data Exchange (ETDEWEB)

Imanbaew, D.; Nosenko, Y. [Fachbereich Chemie, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 52–54, 67663 Kaiserslautern (Germany); Forschungszentrum OPTIMAS, Erwin-Schrödinger-Str. 46, 67663 Kaiserslautern (Germany); Kerner, C. [Fachbereich Chemie, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 52–54, 67663 Kaiserslautern (Germany); Chevalier, K.; Rupp, F. [Fachbereich Physik, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 46, 67663 Kaiserslautern (Germany); Riehn, C., E-mail: riehn@chemie.uni-kl.de [Fachbereich Chemie, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 52–54, 67663 Kaiserslautern (Germany); Forschungszentrum OPTIMAS, Erwin-Schrödinger-Str. 46, 67663 Kaiserslautern (Germany); Thiel, W.R. [Fachbereich Chemie, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 52–54, 67663 Kaiserslautern (Germany); Diller, R. [Fachbereich Physik, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 46, 67663 Kaiserslautern (Germany)

2014-10-17

Graphical abstract: - Highlights: • Ultrafast dynamics of new Ru(II) catalysts investigated in gas phase and solution. • Catalyst activation (HCl loss) achieved in ion trap by UV photoexcitation. • Electronic relaxation proceeds by IVR and IC followed by ground state dissociation. • No triplet formation in contrast to other Ru-polypyridine complexes. • Solvent prohibits catalyst activation in solution by fast vibrational cooling. - Abstract: We report studies on the excited state dynamics of new ruthenium(II) complexes [(η{sup 6}-cymene)RuCl(apypm)]PF{sub 6} (apypm=2-NR{sub 2}-4-(pyridine-2-yl)-pyrimidine, R=CH{sub 3} (1)/H (2)) which, in their active form [1{sup +}-HCl] and [2{sup +}-HCl], catalyze the transfer hydrogenation of arylalkyl ketones in the absence of a base. The investigations encompass femtosecond pump–probe transient mass spectrometry under isolated conditions and transient absorption spectroscopy in acetonitrile solution, both on the cations [(η{sup 6}-cymene)RuCl(apypm)]{sup +} (1{sup +}, 2{sup +}). Gas phase studies on mass selected ions were performed in an ESI ion trap mass spectrometer by transient photofragmentation, unambiguously proving the formation of the activated catalyst species [1{sup +}-HCl] or [2{sup +}-HCl] after photoexcitation being the only fragmentation channel. The primary excited state dynamics in the gas phase could be fitted to a biexponential decay, yielding time constants of <100 fs and 1–3 ps. Transient absorption spectroscopy performed in acetonitrile solution using femtosecond UV/Vis and IR probe laser pulses revealed additional deactivation processes on longer time scales (∼7–12 ps). However, the formation of the active catalyst species after photoexcitation could not be observed in solution. The results from both studies are compared to former CID investigations and DFT calculations concerning the activation mechanism.

Black carbon's contribution to aerosol absorption optical depth over S. Korea

Science.gov (United States)

Lamb, K.; Perring, A. E.; Beyersdorf, A. J.; Anderson, B. E.; Segal-Rosenhaimer, M.; Redemann, J.; Holben, B. N.; Schwarz, J. P.

2017-12-01

Aerosol absorption optical depth (AAOD) monitored by ground-based sites (AERONET, SKYNET, etc.) is used to constrain climate radiative forcing from black carbon (BC) and other absorbing aerosols in global models, but few validation studies between in situ aerosol measurements and ground-based AAOD exist. AAOD is affected by aerosol size distributions, composition, mixing state, and morphology. Megacities provide appealing test cases for this type of study due to their association with very high concentrations of anthropogenic aerosols. During the KORUS-AQ campaign in S. Korea, which took place in late spring and early summer of 2016, in situ aircraft measurements over the Seoul Metropolitan Area and Taehwa Research Forest (downwind of Seoul) were repeated three times per flight over a 6 week period, providing significant temporal coverage of vertically resolved aerosol properties influenced by different meteorological conditions and sources. Measurements aboard the NASA DC-8 by the NOAA Humidified Dual Single Particle Soot Photometers (HD-SP2) quantified BC mass, size distributions, mixing state, and the hygroscopicity of BC containing aerosols. The in situ BC mass vertical profiles are combined with estimated absorption enhancement calculated from observed optical size and hygroscopicity using Mie theory, and then integrated over the depth of the profile to calculate BC's contribution to AAOD. Along with bulk aerosol size distributions and hygroscopicity, bulk absorbing aerosol optical properties, and on-board sky radiance measurements, these measurements are compared with ground-based AERONET site measurements of AAOD to evaluate closure between in situ vertical profiles of BC and AAOD measurements. This study will provide constraints on the relative importance of BC (including lensing and hygroscopicity effects) and non-BC components to AAOD over S. Korea.

Dynamical Evolution of Properties for Atom and Field in the Process of Two-Photon Absorption and Emission Between Atomic Levels

Science.gov (United States)

Wang, Jian-ming; Xu, Xue-xiang

2018-04-01

Using dressed state method, we cleverly solve the dynamics of atom-field interaction in the process of two-photon absorption and emission between atomic levels. Here we suppose that the atom is initially in the ground state and the optical field is initially in Fock state, coherent state or thermal state, respectively. The properties of the atom, including the population in excited state and ground state, the atom inversion, and the properties for optical field, including the photon number distribution, the mean photon number, the second-order correlation function and the Wigner function, are discussed in detail. We derive their analytical expressions and then make numerical analysis for them. In contrast with Jaynes-Cummings model, some similar results, such as quantum Rabi oscillation, revival and collapse, are also exhibit in our considered model. Besides, some novel nonclassical states are generated.

α-clustering in the ground state of 40Ca

International Nuclear Information System (INIS)

Michel, F.

1976-01-01

The anomalous large angle scattering observed in 40 Ca(α, α) is studied in the frame of a semi-microscopic model taking into account the presence of α-correlations in the ground state of 40 Ca. The calculations, performed between 18 and 29 MeV, assert the potential, non resonant nature of the phenomenon. (Auth.)

Accurate Determination of Rotational Energy Levels in the Ground State of ^{12}CH_4

Science.gov (United States)

Abe, M.; Iwakuni, K.; Okubo, S.; Sasada, H.

2013-06-01

We have measured absolute frequencies of saturated absorption of 183 allowed and 21 forbidden transitions in the νb{3} band of ^{12}CH_4 using an optical comb-referenced difference-frequency-generation spectrometer from 86.8 to 93.1 THz (from 2890 to 3100 wn). The pump and signal sources are a 1.06-μ m Nd:YAG laser and a 1.5-μ m extended-cavity laser diode. An enhanced-cavity absorption cell increases the optical electric field and enhances the sensitivity. The typical uncertainty is 3 kHz for the allowed transitions and 12 kHz for the forbidden transitions. Twenty combination differences are precisely determined, and the scalar rotational and centrifugal distortion constants of the ground state are thereby yielded as r@ = l@ r@ = l B_{{s}} (157 122 614.2 ± 1.5) kHz, D_{{s}} (3 328.545 ± 0.031) kHz, H_{{s}} (190.90 ± 0.26) Hz, and L_{{s}} (-13.16 ± 0.76) mHz. Here, B_{{s}} is the rotational constant and D_{{s}}, H_{{s}} and L_{{s}} are the scalar quartic, sextic, octic distortion constants. The relative uncertainties are considerably smaller than those obtained from global analysis of Fourier-transform infrared spectroscopy. S. Okubo, H. Nakayama, K. Iwakuni, H. Inaba and H. Sasada, Opt. Express 19, 23878 (2011). M. Abe, K. Iwakuni, S. Okubo, and H. Sasada, J. Opt. Soc. Am. B (to be published). S. Albert, S. Bauerecker, V. Boudon, L. R. Brown, J. -P. Champion, M. Loëte, A. Nikitin, and M. Quack, Chem. Phys. 356, 131 (2009).

Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation

Energy Technology Data Exchange (ETDEWEB)

Booth, Corwin H.; Walter, Marc D.; Kazhdan, Daniel; Hu, Yung-Jin; Lukens, Wayne W.; Bauer, Eric D.; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.

2009-04-22

Partial ytterbium f-orbital occupancy (i.e., intermediate valence) and open-shell singlet formation are established for a variety of bipyridine and diazabutadiene adducts with decamethylytterbocene, (C5Me5)2Yb, abbreviated as Cp*2Yb. Data used to support this claim include ytterbium valence measurements using Yb LIII-edge X-ray absorption near-edge structure spectroscopy, magnetic susceptibility, and complete active space self-consistent field (CASSCF) multiconfigurational calculations, as well as structural measurements compared to density functional theory calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground-state wave function that has both an open-shell singlet f13(?*)1, where pi* is the lowest unoccupied molecular orbital of the bipyridine or dpiazabutadiene ligands, and a closed-shell singlet f14 component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the lack of temperature dependence of the measured intermediate valence. These results have implications for understanding chemical bonding not only in organolanthanide complexes but also for f-element chemistry in general, as well as understanding magnetic interactions in nanoparticles and devices.

Decamethylytterbocene complexes of bipyridines and diazabutadines: multiconfigurational ground states and open-shell singlet formation

Energy Technology Data Exchange (ETDEWEB)

Bauer, Eric D [Los Alamos National Laboratory; Booth, C H [LBNL; Walter, M D [LBNL; Kazhdan, D [LBNL; Hu, Y - J [LBNL; Lukens, Wayne [LBNL; Maron, Laurent [INSA TOULOUSE; Eisentein, Odile [UNIV MONTPELLIER 2; Anderson, Richard [LBNL

2009-01-01

Partial ytterbium f-orbital occupancy (i.e. intermediate valence) and open-shell singlet Draft 12/formation are established for a variety of bipyridine and diazabutadiene adducts to decamethylytterbocene, (C{sub 5}Me{sub 5}){sub 2}Yb or Cp*{sub 2}Yb. Data used to support this claim includes ytterbium valence measurements using Yb Lm-edge x-ray absorption near-edge structure (XANES) spectroscopy, magnetic susceptibility and Complete Active Space Self-Consistent Field (CASSCF) multi configurational calculations, as well as structural measurements compared to density-functional theory (DFT) calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground state wave function that has both an open-shell singlet f{sup 13} and a closed-shell singlet f{sup 14} component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the presence of intermediate valence and its lack of any significant temperature dependence. These results have implications for understanding chemical bonding not only in organolanthanide complexes, but also for organometallic chemistry in general, as well as understanding magnetic interactions in nanopartic1es and devices.

The steady state solutions of radiatively driven stellar winds for a non-Sobolev, pure absorption model

International Nuclear Information System (INIS)

Poe, C.H.; Owocki, S.P.; Castor, J.I.

1990-01-01

The steady state solution topology for absorption line-driven flows is investigated for the condition that the Sobolev approximation is not used to compute the line force. The solution topology near the sonic point is of the nodal type with two positive slope solutions. The shallower of these slopes applies to reasonable lower boundary conditions and realistic ion thermal speed v(th) and to the Sobolev limit of zero of the usual Castor, Abbott, and Klein model. At finite v(th), this solution consists of a family of very similar solutions converging on the sonic point. It is concluded that a non-Sobolev, absorption line-driven flow with a realistic values of v(th) has no uniquely defined steady state. To the extent that a pure absorption model of the outflow of stellar winds is applicable, radiatively driven winds should be intrinsically variable. 34 refs

Study of ground-state configuration of neutron-rich aluminium isotopes through electromagnetic excitation

International Nuclear Information System (INIS)

Chakraborty, S.; Datta Pramanik, U.; Chatterjee, S.

2013-01-01

The region of the nuclear chart around neutron magic number, N∼20 and proton number (Z), 10≤ Z≤12 is known as the Island of Inversion. The valance neutron(s) of these nuclei, even in their ground state, are most likely occupying the upper pf orbitals which are normally lying above sd orbitals, N∼20 shell closure. Nuclei like 34,35 Al are lying at the boundary of this Island of Inversion. Little experimental information about their ground state configuration are available in literature

Ground state solutions for non-local fractional Schrodinger equations

Directory of Open Access Journals (Sweden)

Yang Pu

2015-08-01

Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.

Search for C+ C clustering in Mg ground state

Indian Academy of Sciences (India)

2017-01-04

Jan 4, 2017 ... Finite-range knockout theory predictions were much larger for (12C,212C) reaction, indicating a very small 12C−12C clustering in 24Mg. (g.s.) . Our present results contradict most of the proposed heavy cluster (12C+12C) structure models for the ground state of 24Mg. Keywords. Direct nuclear reactions ...

The ground state energy of 3He droplet in the LOCV framework

International Nuclear Information System (INIS)

Modarres, M.; Motahari, S.; Rajabi, A.

2012-01-01

The (extended) lowest order constrained variational method was used to calculate the ground state energy of liquid helium 3 ( 3 He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3 He atoms are needed to get the bound state for 3 He liquid droplet. Depending on the choice of the density profiles and the atomic radius of 3 He, the above estimate can increase to 300. Our calculated ground state energy and the number of atoms in liquid 3 He droplet were compared with those of Variational Monte Carlo method, Diffusion Monte Carlo method and Density Functional Theory, for which a reasonable agreement was found.

Structural instability and ground state of the U{sub 2}Mo compound

Energy Technology Data Exchange (ETDEWEB)

Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

2015-11-15

This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

Probing the 8He ground state via the 8He(p,t)6He reaction

International Nuclear Information System (INIS)

Keeley, N.; Skaza, F.; Lapoux, V.; Alamanos, N.; Auger, F.; Beaumel, D.; Becheva, E.; Blumenfeld, Y.; Delaunay, F.; Drouart, A.; Gillibert, A.; Giot, L.; Kemper, K.W.; Nalpas, L.; Pakou, A.; Pollacco, E.C.; Raabe, R.; Roussel-Chomaz, P.; Rusek, K.; Scarpaci, J.-A.; Sida, J.-L.; Stepantsov, S.; Wolski, R.

2007-01-01

The weakly-bound 8 He nucleus exhibits a neutron halo or thick neutron skin and is generally considered to have an α+4n structure in its ground state, with the four valence neutrons each occupying 1p 3/2 states outside the α core. The 8 He(p,t) 6 He reaction is a sensitive probe of the ground state structure of 8 He, and we present a consistent analysis of new and existing data for this reaction at incident energies of 15.7 and 61.3A MeV, respectively. Our results are incompatible with the usual assumption of a pure (1p 3/2 ) 4 structure and suggest that other configurations such as (1p 3/2 ) 2 (1p 1/2 ) 2 may be present with significant probability in the ground state wave function of 8 He

Numerical study of the t-J model: Exact ground state and flux phases

International Nuclear Information System (INIS)

Hasegawa, Y.; Poilblanc, D.

1990-01-01

Strongly correlated 2D electrons described by the t-J model are investigated numerically. Exact ground state for one and two holes in a finite cluster with periodic boundary conditions are obtained by using the Lanczos algorithm. The effects of Coulomb repulsion of the holes on the nearest neighbor sites are taken into account. Commensurate flux phases are investigated for the same size of clusters. They are shown to be a good approximation for the ground state specially in the intermediate value of J/t. (author). 21 refs, 3 figs

An unusual high-spin ground state of Co3+ in octahedral coordination in brownmillerite-type cobalt oxide.

Science.gov (United States)

Istomin, S Ya; Tyablikov, O A; Kazakov, S M; Antipov, E V; Kurbakov, A I; Tsirlin, A A; Hollmann, N; Chin, Y Y; Lin, H-J; Chen, C T; Tanaka, A; Tjeng, L H; Hu, Z

2015-06-21

The crystal and magnetic structures of brownmillerite-like Sr(2)Co(1.2)Ga(0.8)O(5) with a stable Co(3+) oxidation state at both octahedral and tetrahedral sites are refined using neutron powder diffraction data collected at 2 K (S.G. Icmm, a = 5.6148(6) Å, b = 15.702(2) Å, c = 5.4543(6) Å; R(wp) = 0.0339, R(p) = 0.0443, χ(2) = 0.775). The very large tetragonal distortion of CoO(6) octahedra (1.9591(4) Å for Co-O(eq) and 2.257(6) Å for Co-O(ax)) could be beneficial for the stabilization of the long-sought intermediate-spin state of Co(3+) in perovskite-type oxides. However, the large magnetic moment of octahedral Co(3+) (3.82(7)μ(B)) indicates the conventional high-spin state of Co(3+) ions, which is further supported by the results of a combined theoretical and experimental soft X-ray absorption spectroscopy study at the Co-L(2,3) edges on Sr(2)Co(1.2)Ga(0.8)O(5). A high-spin ground state of Co(3+) in Sr(2)Co(1.2)Ga(0.8)O(5) resulted in much lower in comparison with a LaCoO(3) linear thermal expansion coefficient of 13.1 ppm K(-1) (298-1073 K) determined from high-temperature X-ray powder diffraction data collected in air.

Eu/RG absorption and excitation spectroscopy in the solid rare gases: state dependence of crystal field splitting and Jahn-Teller coupling.

Science.gov (United States)

Byrne, Owen; McCaffrey, John G

2011-03-28

Absorption spectroscopy recorded for annealed samples of matrix-isolated atomic europium reveals a pair of thermally stable sites in Ar and Kr while a single site exists in Xe. Plots of the matrix shifts of the visible s → p bands versus host polarizability, allowed the association of the single site in Xe and the blue sites in Ar and Kr. On the basis of the similar ground state bond lengths expected for the Eu-rare gas (RG) diatomics and the known Na-RG molecules, the blue sites are attributed to Eu occupancy in the smaller tetra-vacancy while the red sites are proposed to arise from hexa-vacancy sites. Both sites are of cubic symmetry, consistent with the pronounced Jahn-Teller structure present on the y(8)P ← a(8)S(7/2) transition for these bands in the three hosts studied. Site-selective excitation spectroscopy has been used to reanalyze complex absorption spectra previously published by Jakob et al. [Phys. Lett. A 57, 67 (1976)] for the near-UV f → d transitions. On the basis that a pair of thermally stable sites exist in solid argon, the occurrence of crystal field splitting has been identified to occur for the J ≥ 5/2 level of the (8)P state when isolated in these two sites with cubic symmetry. From a detailed lineshape analysis, the magnitude of the crystal field splittings on the J = 5/2 level in Ar is found to be 105 and 123 cm(-1) for the red and blue sites, respectively.

A differential optical absorption spectroscopy method for retrieval from ground-based Fourier transform spectrometers measurements of the direct solar beam

Science.gov (United States)

Huo, Yanfeng; Duan, Minzheng; Tian, Wenshou; Min, Qilong

2015-08-01

A differential optical absorption spectroscopy (DOAS)-like algorithm is developed to retrieve the column-averaged dryair mole fraction of carbon dioxide from ground-based hyper-spectral measurements of the direct solar beam. Different to the spectral fitting method, which minimizes the difference between the observed and simulated spectra, the ratios of multiple channel-pairs—one weak and one strong absorption channel—are used to retrieve from measurements of the shortwave infrared (SWIR) band. Based on sensitivity tests, a super channel-pair is carefully selected to reduce the effects of solar lines, water vapor, air temperature, pressure, instrument noise, and frequency shift on retrieval errors. The new algorithm reduces computational cost and the retrievals are less sensitive to temperature and H2O uncertainty than the spectral fitting method. Multi-day Total Carbon Column Observing Network (TCCON) measurements under clear-sky conditions at two sites (Tsukuba and Bremen) are used to derive xxxx for the algorithm evaluation and validation. The DOAS-like results agree very well with those of the TCCON algorithm after correction of an airmass-dependent bias.

Implementation of rigorous renormalization group method for ground space and low-energy states of local Hamiltonians

Science.gov (United States)

Roberts, Brenden; Vidick, Thomas; Motrunich, Olexei I.

2017-12-01

The success of polynomial-time tensor network methods for computing ground states of certain quantum local Hamiltonians has recently been given a sound theoretical basis by Arad et al. [Math. Phys. 356, 65 (2017), 10.1007/s00220-017-2973-z]. The convergence proof, however, relies on "rigorous renormalization group" (RRG) techniques which differ fundamentally from existing algorithms. We introduce a practical adaptation of the RRG procedure which, while no longer theoretically guaranteed to converge, finds matrix product state ansatz approximations to the ground spaces and low-lying excited spectra of local Hamiltonians in realistic situations. In contrast to other schemes, RRG does not utilize variational methods on tensor networks. Rather, it operates on subsets of the system Hilbert space by constructing approximations to the global ground space in a treelike manner. We evaluate the algorithm numerically, finding similar performance to density matrix renormalization group (DMRG) in the case of a gapped nondegenerate Hamiltonian. Even in challenging situations of criticality, large ground-state degeneracy, or long-range entanglement, RRG remains able to identify candidate states having large overlap with ground and low-energy eigenstates, outperforming DMRG in some cases.

Determination of Pu Oxidation states in the HCl Media Using with UV-Visible Absorption Spectroscopic Techniques

International Nuclear Information System (INIS)

Lee, Myung Ho; Suh, Mu Yeol; Park, Kyoung Kyun; Park, Yeong Jae; Kim, Won Ho

2006-01-01

The spectroscopic characteristics of Pu (III, IV, V, VI) in the HCl media were investigated by measuring Pu oxidation states using a UV-Vis-NIR spectrophotometer (400-1200 nm) after adjusting Pu oxidation states with oxidation/reduction reagents. Pu in stock solution was reduced to Pu(III) with NH 2 OH · HCl, and oxidized to Pu(IV) and Pu(VI) with NaNO 2 and HCIO 4 , respectively. Also, Pu(V) was adjusted in the Pu(VI) solution with NH 2 OH · HCl. The major absorption peaks of Pu (IV) and Pu(III) were measured in the 470 nm and 600 nm, respectively. The major absorption peaks of Pu (VI) and Pu(V) were measured in the 830 nm and 1135 nm, respectively. There was not found to be significant changes of UV-V is absorption spectra for Pu(III), Pu(IV) and Pu(VI) with aging time, except that an unstable Pu(V) immediately reduced to Pu(III).

Hartree–Fock many-body perturbation theory for nuclear ground-states

Directory of Open Access Journals (Sweden)

Alexander Tichai

2016-05-01

Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

Hartree–Fock many-body perturbation theory for nuclear ground-states

Energy Technology Data Exchange (ETDEWEB)

Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)

2016-05-10

We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen

CERN Document Server

Olin, Arthur

2015-01-01

This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

Observation of hyperfine transitions in trapped ground-state antihydrogen

Energy Technology Data Exchange (ETDEWEB)

Collaboration: A. Olin for the ALPHA Collaboration

2015-08-15

This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4 parts in 10{sup 3}. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

International Nuclear Information System (INIS)

Nguyen Ai Viet; Nguyen Toan Thang.

1987-06-01

The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

International Nuclear Information System (INIS)

Ralchenko, Yu.; Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

2008-01-01

Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n≤4 are treated individually, while the states with n≥5 are considered degenerate. For the processes involving transitions to and from n≥5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form

Substitution effects on the absorption spectra of nitrophenolate isomers.

Science.gov (United States)

Wanko, Marius; Houmøller, Jørgen; Støchkel, Kristian; Suhr Kirketerp, Maj-Britt; Petersen, Michael Åxman; Nielsen, Mogens Brøndsted; Nielsen, Steen Brøndsted; Rubio, Angel

2012-10-05

Charge-transfer excitations highly depend on the electronic coupling between the donor and acceptor groups. Nitrophenolates are simple examples of charge-transfer systems where the degree of coupling differs between ortho, meta and para isomers. Here we report the absorption spectra of the isolated anions in vacuo to avoid the complications of solvent effects. Gas-phase action spectroscopy was done with two different setups, an electrostatic ion storage ring and an accelerator mass spectrometer. The results are interpreted on the basis of CC2 quantum chemical calculations. We identified absorption maxima at 393, 532, and 399 nm for the para, meta, and ortho isomer, respectively, with the charge-transfer transition into the lowest excited singlet state. In the meta isomer, this π-π* transition is strongly redshifted and its oscillator strength reduced, which is related to the pronounced charge-transfer character, as a consequence of the topology of the conjugated π-system. Each isomer's different charge distribution in the ground state leads to a very different solvent shift, which in acetonitrile is bathochromic for the para and ortho, but hypsochromic for the meta isomer.

Van der Waals potential and vibrational energy levels of the ground state radon dimer

Science.gov (United States)

Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

2017-08-01

In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

Ground-state candidate for the classical dipolar kagome Ising antiferromagnet

Science.gov (United States)

Chioar, I. A.; Rougemaille, N.; Canals, B.

2016-06-01

We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.

Random interactions, isospin, and the ground states of odd-A and odd-odd nuclei

International Nuclear Information System (INIS)

Horoi, Mihai; Volya, Alexander; Zelevinsky, Vladimir

2002-01-01

It was recently shown that the ground state quantum numbers of even-even nuclei have a high probability to be reproduced by an ensemble of random but rotationally invariant two-body interactions. In the present work we extend these investigations to odd-A and odd-odd nuclei, considering in particular the isospin effects. Studying the realistic shell model as well as the single-j model, we show that random interactions have a tendency to assign the lowest possible total angular momentum and isospin to the ground state. In the sd shell model this reproduces correctly the isospin but not the spin quantum numbers of actual odd-odd nuclei. An odd-even staggering effect in probability of various ground state quantum numbers is present for even-even and odd-odd nuclei, while it is smeared out for odd-A nuclei. The observed regularities suggest the underlying mechanism of bosonlike pairing of fermionic pairs in T=0 and T=1 states generated by the off-diagonal matrix elements of random interactions. The relation to the models of random spin interactions is briefly discussed

WATER ABSORPTION IN GALACTIC TRANSLUCENT CLOUDS: CONDITIONS AND HISTORY OF THE GAS DERIVED FROM HERSCHEL /HIFI PRISMAS OBSERVATIONS

Energy Technology Data Exchange (ETDEWEB)

Flagey, N.; Goldsmith, P. F. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Lis, D. C.; Monje, R.; Phillips, T. G. [California Institute of Technology, 1200 East California Boulevard, Pasadena, CA 91125 (United States); Gerin, M.; De Luca, M.; Godard, B. [LERMA, UMR 8112 du CNRS, Observatoire de Paris, Ecole Normale Superieure, UPMC and UCP (France); Neufeld, D. [Department of Physics and Astronomy, Johns Hopkins Univ. 3400 N. Charles St., Baltimore, MD 21218 (United States); Sonnentrucker, P. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Goicoechea, J. R., E-mail: nflagey@jpl.nasa.gov [Centro de Astrobiologia (CSIC-INTA), E-28850 Torrejon de Ardoz, Madrid (Spain)

2013-01-01

We present Herschel/HIFI observations of the three ground state transitions of H{sub 2}O (556, 1669, and 1113 GHz) and H{sub 2}{sup 18}O (547, 1655, and 1101 GHz)-as well as the first few excited transitions of H{sub 2}O (987, 752, and 1661 GHz)-toward six high-mass star-forming regions, obtained as part of the PRISMAS (PRobing InterStellar Molecules with Absorption line Studies) Guaranteed Time Key Program. Water vapor associated with the translucent clouds in Galactic arms is detected in absorption along every line of sight in all the ground state transitions. The continuum sources all exhibit broad water features in emission in the excited and ground state transitions. Strong absorption features associated with the source are also observed at all frequencies except 752 GHz. We model the background continuum and line emission to infer the optical depth of each translucent cloud along the lines of sight. We derive the column density of H{sub 2}O or H{sub 2}{sup 18}O for the lower energy level of each transition observed. The total column density of water in translucent clouds is usually about a few 10{sup 13} cm{sup -2}. We find that the abundance of water relative to hydrogen nuclei is 1 Multiplication-Sign 10{sup -8} in agreement with models for oxygen chemistry in which high cosmic ray ionization rates are assumed. Relative to molecular hydrogen, the abundance of water is remarkably constant through the Galactic plane with X(H{sub 2}O) =5 Multiplication-Sign 10{sup -8}, which makes water a good traced of H{sub 2} in translucent clouds. Observations of the excited transitions of H{sub 2}O enable us to constrain the abundance of water in excited levels to be at most 15%, implying that the excitation temperature, T {sub ex}, in the ground state transitions is below 10 K. Further analysis of the column densities derived from the two ortho ground state transitions indicates that T {sub ex} {approx_equal} 5 K and that the density n(H{sub 2}) in the translucent clouds

Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well

Science.gov (United States)

Gerlach, B.; Wüsthoff, J.; Smondyrev, M. A.

1999-12-01

This paper presents a variational study of the ground-state energy of an exciton-(LO) phonon system, which is spatially confined to a quantum well. The exciton-phonon interaction is of Fröhlich type, the confinement potentials are assumed to be parabolic functions of the coordinates. Making use of functional integral techniques, the phonon part of the problem can be eliminated exactly, leading us to an effective two-particle system, which has the same spectral properties as the original one. Subsequently, Jensen's inequality is applied to obtain an upper bound on the ground-state energy. The main intention of this paper is to analyze the influence of the quantum-well-induced localization of the exciton on its ground-state energy (or its binding energy, respectively). To do so, we neglect any mismatch of the masses or the dielectric constants, but admit an arbitrary strength of the confinement potentials. Our approach allows for a smooth interpolation of the ultimate limits of vanishing and infinite confinement, corresponding to the cases of a free three-dimensional and a free two-dimensional exciton-phonon system. The interpolation formula for the ground-state energy bound corresponds to similar formulas for the free polaron or the free exciton-phonon system. These bounds in turn are known to compare favorably with all previous ones, which we are aware of.

Alteration of the ground state by external magnetic fields. [External field, coupling constant ratio, static tree level approximation

Energy Technology Data Exchange (ETDEWEB)

Harrington, B J; Shepard, H K [New Hampshire Univ., Durham (USA). Dept. of Physics

1976-03-22

By fully exploiting the mathematical and physical analogy to the Ginzburg-Landau theory of superconductivity, a complete discussion of the ground state behavior of the four-dimensional Abelian Higgs model in the static tree level approximation is presented. It is shown that a sufficiently strong external magnetic field can alter the ground state of the theory by restoring a spontaneously broken symmetry, or by creating a qualitatively different 'vortex' state. The energetically favored ground state is explicitly determined as a function of the external field and the ratio between coupling constants of the theory.

Energy of ground state of laminar electron-hole liquid

International Nuclear Information System (INIS)

Andryushin, E.A.

1976-01-01

The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed

Emergent Ising degrees of freedom above a double-stripe magnetic ground state

Science.gov (United States)

Zhang, Guanghua; Flint, Rebecca

2017-12-01

Double-stripe magnetism [Q =(π /2 ,π /2 )] has been proposed as the magnetic ground state for both the iron-telluride and BaTi2Sb2O families of superconductors. Double-stripe order is captured within a J1-J2-J3 Heisenberg model in the regime J3≫J2≫J1 . Intriguingly, besides breaking spin-rotational symmetry, the ground-state manifold has three additional Ising degrees of freedom associated with bond ordering. Via their coupling to the lattice, they give rise to an orthorhombic distortion and to two nonuniform lattice distortions with wave vector (π ,π ) . Because the ground state is fourfold degenerate, modulo rotations in spin space, only two of these Ising bond order parameters are independent. Here, we introduce an effective field theory to treat all Ising order parameters, as well as magnetic order, and solve it within a large-N limit. All three transitions, corresponding to the condensations of two Ising bond order parameters and one magnetic order parameter are simultaneous and first order in three dimensions, but lower dimensionality, or equivalently weaker interlayer coupling, and weaker magnetoelastic coupling can split the three transitions, and in some cases allows for two separate Ising phase transitions above the magnetic one.

Spectroscopic factor of the 7He ground state

International Nuclear Information System (INIS)

Beck, F.; Frekers, D.; Neumann-Cosel, P. von; Richter, A.; Ryezayeva, N.; Thompson, I.J.

2007-01-01

The neutron spectroscopic factor S n of the 7 He ground state is extracted from an R-matrix analysis of a recent measurement of the 7 Li(d, 2 He) 7 He reaction with good energy resolution. The width extracted from a deconvolution of the spectrum is Γ=183(22) keV (full width at half maximum, FWHM). The result S n =0.64(9) is slightly larger than predictions of recent 'ab initio' Green's function Monte Carlo and fermionic molecular dynamics calculations

Ground-State Structures of Ice at High-Pressures

OpenAIRE

McMahon, Jeffrey M.

2011-01-01

\\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three novel crystal phases. The underlying sub-lattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and $Pbcm$ are initially lost as ice transforms to s...

Lower bounds for the ground states of He-isoelectronic series

International Nuclear Information System (INIS)

Fraga, Serafin

1981-01-01

A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series

Variational calculation for the ground state of 12C

International Nuclear Information System (INIS)

Consoni, L.H.A.; Coelho, H.T.; Das, T.K.

1983-01-01

A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt

Ground state solutions for diffusion system with superlinear nonlinearity

Directory of Open Access Journals (Sweden)

Zhiming Luo

2015-03-01

where $z=(u,v\\colon\\mathbb{R}\\times\\mathbb{R}^{N}\\rightarrow\\mathbb{R}^{2}$, $b\\in C^{1}(\\mathbb{R}\\times\\mathbb{R}^{N}, \\mathbb{R}^{N}$ and $V(x\\in C(\\mathbb{R}^{N},\\mathbb{R}$. Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.

Effects of thermal motion on electromagnetically induced absorption

International Nuclear Information System (INIS)

Tilchin, E.; Wilson-Gordon, A. D.; Firstenberg, O.

2011-01-01

We describe the effect of thermal motion and buffer-gas collisions on a four-level closed N system interacting with strong pump(s) and a weak probe. This is the simplest system that experiences electromagnetically induced absorption (EIA) due to transfer of coherence via spontaneous emission from the excited state to the ground state. We investigate the influence of Doppler broadening, velocity-changing collisions (VCC), and phase-changing collisions (PCC) with a buffer gas on the EIA spectrum of optically active atoms. In addition to exact expressions, we present an approximate solution for the probe absorption spectrum, which provides physical insight into the behavior of the EIA peak due to VCC, PCC, and the wave-vector difference between the pump and probe beams. VCC are shown to produce a wide pedestal at the base of the EIA peak, which is scarcely affected by the pump-probe angular deviation, whereas the sharp central EIA peak becomes weaker and broader due to the residual Doppler-Dicke effect. Using diffusionlike equations for the atomic coherences and populations, we construct a spatial-frequency filter for a spatially structured probe beam and show that Ramsey narrowing of the EIA peak is obtained for beams of finite width.

On pair-absorption in intrinsic vapours

International Nuclear Information System (INIS)

Hotop, R.; Niemax, K.; Schlueter, D.

1982-01-01

The bound-state pair-absorption bands Cs(6 2 S 1 sub(/) 2 ) + Cs(6 2 S 1 sub(/) 2 ) + hν → Cs(5 2 D 5 sub(/) 2 sub(,) 3 sub(/) 2 ) + Cs(6 2 P 1 sub(/) 2 ) and the K-K continuum-state pair-absorptions in the wavelength region 2.350 <= lambda <= 2.850 Angstroem have been investigated experimentally. In the case of the bound-state pair-absorption bands a theoretical approach for the absorption cross section at the band centre is given which is in good agreement with the experimental observation. Differences between our and the theoretical formulas given by the Stanford group are discussed. (orig.)

Some fundamental properties of the ground state of atoms and molecules

International Nuclear Information System (INIS)

Lieb, E.H.

1986-01-01

This paper studies the ground states of atoms and molecules in quantum mechanics and reports on some mathematically rigourous results pertaining to the matter. The non-relativistic Hamiltonian for a molecule in the static nucleus approximation is presented along with notations

The ground-state energy of the ± J sping glass. A comparison of various biologically motivated algorithms

Science.gov (United States)

Gropengiesser, Uwe

1995-06-01

We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.

The ground state hydrogen conformations and vibrational analysis of 2-, 3-, 4- and 5- dihydroxybenzaldehyde: A DFT study

International Nuclear Information System (INIS)

Cirak, C.; Saglam, A.; Ucun, F.

2010-01-01

The ground state hydrogen conformations of 2-, 3-, 4- and 5-dihydroxybenzaldehyde have been investigated using density functional theory (B3LYP) methods with 6-31G (d,p) basis set. The calculations have indicated that the compounds in the ground state exist with the carbonyl group O atom linked intra molecularly by the two hydrogen bonds of the two hydroxyl groups. The vibrational analyses of the ground state conformers of all the compounds were done and their optimized geometry parameters were given.

Ground-state thermodynamics of bistable redox-active donor-acceptor mechanically interlocked molecules.

Science.gov (United States)

Fahrenbach, Albert C; Bruns, Carson J; Cao, Dennis; Stoddart, J Fraser

2012-09-18

Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many chemists have designed, synthesized, and investigated artificial molecular systems that also express controllable motions within molecules. Using bistable mechanically interlocked molecules (MIMs), based on donor-acceptor recognition motifs, we have sought to imitate the sophisticated nanoscale machines present in living systems. In this Account, we analyze the thermodynamic characteristics of a series of redox-switchable [2]rotaxanes and [2]catenanes. Control and understanding of the relative intramolecular movements of components in MIMs have been vital in the development of a variety of applications of these compounds ranging from molecular electronic devices to drug delivery systems. These bistable donor-acceptor MIMs undergo redox-activated switching between two isomeric states. Under ambient conditions, the dominant translational isomer, the ground-state coconformation (GSCC), is in equilibrium with the less favored translational isomer, the metastable-state coconformation (MSCC). By manipulating the redox state of the recognition site associated with the GSCC, we can stimulate the relative movements of the components in these bistable MIMs. The thermodynamic parameters of model host-guest complexes provide a good starting point to rationalize the ratio of GSCC to MSCC at equilibrium. The bistable [2]rotaxanes show a strong correlation between the relative free energies of model complexes and the ground-state distribution constants (K(GS)). This relationship does not always hold for bistable [2]catenanes, most likely because of the additional steric and electronic constraints present when the two rings are mechanically interlocked with each other

Ground state of high-density matter

Science.gov (United States)

Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

1988-01-01

It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

Photoisomerization of ethyl ferulate: A solution phase transient absorption study

Science.gov (United States)

Horbury, Michael D.; Baker, Lewis A.; Rodrigues, Natércia D. N.; Quan, Wen-Dong; Stavros, Vasilios G.

2017-04-01

Ethyl ferulate (ethyl 4-hydroxy-3-methoxycinnamate) is currently used as a sunscreening agent in commercial sunscreen blends. Recent time-resolved gas-phase measurements have demonstrated that it possesses long-lived (>ns) electronic excited states, counterintuitive to what one might anticipate for an effective sunscreening agent. In the present work, the photodynamics of ethyl ferulate in cyclohexane, are explored using time-resolved transient electronic absorption spectroscopy, upon photoexcitation to the 11ππ∗ and 21ππ∗ states. We demonstrate that ethyl ferulate undergoes efficient non-radiative decay to repopulate the electronic ground state, mediated by trans-cis isomerization. These results strongly suggest that even mild perturbations induced by a non-polar solvent, as may be found in a closer-to-market sunscreen blend, may contribute to our understanding of ethyl ferulate's role as a sunscreening agent.

Influence of mass-asymmetry and ground state spin on fission fragment angular distributions

International Nuclear Information System (INIS)

Thomas, R.G.; Biswas, D.C.; Saxena, A.; Pant, L.M.; Nayak, B.K.; Vind, R.P.; Sahu, P.K.; Sinha, Shrabani; Choudhury, R.K.

2001-01-01

The strong influence of the target or/and projectile ground state spin on the anomalously large anisotropies of fission fragments produced in the heavy-ion induced fission of actinide targets were reported earlier. Interestingly, all those systems studied were having a mass asymmetry greater than the Businaro-Gallone critical asymmetry and hence the presence of pre-equilibrium fission was unambiguously ruled out. The observed anisotropies were successfully explained using the ECD-K-States model. It is of interest to know the influence of the target/projectile ground state spin on systems having an entrance channel mass asymmetry less than the critical value where pre-equilibrium fission cannot be ignored. With this motivation we performed measurements of fission fragment angular distributions of the 16 O+ 235 U (spin=7/2) system

Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

CERN Multimedia

Koester, U H; Kalaninova, Z; Imai, N

2007-01-01

We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

Arsenic in Ironite fertilizer: The absorption by hamsters and the chemical form

Energy Technology Data Exchange (ETDEWEB)

Aposhian, M.M.; Koch, I.; Avram, M.D.; Chowdhury, U.K.; Smith, P.G.; Reimer, K.J.; Aposhian, H.V.; (Ariz); (Royal)

2009-09-11

We determined the gastrointestinal absorption of the arsenic in Ironite, a readily available fertilizer, for male hamsters (Golden Syrian), considered to be an excellent model for how the human processes inorganic arsenic. Urine and feces were collected after administering an aqueous suspension of Ironite by stomach tube. In addition, we studied the forms and oxidation states of arsenic in Ironite by synchrotron spectroscopic techniques. The absorption of the arsenic in Ironite (1-0-0) was 21.2% and the absorption relative to sodium arsenite was 31.0%. Our results using XANES spectra determinations indicate that Ironite contains scorodite (AsV) as well as previously reported arsenopyrite (As(-1)). Since the 1-0-0 Ironite is readily available for purchase, its risk assessment for children by professionals is recommended. This is especially important because it is used to fertilize large areas of grass in playgrounds and parks where children play. The absorption of the arsenic in it, the hand to mouth activity of children, and the potential of ground water contamination makes the use of 1-0-0 Ironite as a fertilizer a potential environmental hazard.

Ground states and formal duality relations in the Gaussian core model

NARCIS (Netherlands)

Cohn, H.; Kumar, A.; Schürmann, A.

2009-01-01

We study dimensional trends in ground states for soft-matter systems. Specifically, using a high-dimensional version of Parrinello-Rahman dynamics, we investigate the behavior of the Gaussian core model in up to eight dimensions. The results include unexpected geometric structures, with surprising

A new representation for ground states and its Legendre transforms

International Nuclear Information System (INIS)

Cedillo, A.

1994-01-01

The ground-state energy of an electronic system is a functional of the number of electrons (N) and the external potential (v): E = E(N,V), this is the energy representation for ground states. In 1982, Nalewajski defined the Legendre transforms of this representation, taking advantage of the strict concavity of E with respect to their variables (concave respect v and convex respect N), and he also constructed a scheme for the reduction of derivatives of his representations. Unfortunately, N and the electronic density (p) were the independent variables of one of these representations, but p depends explicitly on N. In this work, this problem is avoided using the energy per particle (ε) as the basic variables, and the Legendre transformations can be defined. A procedure for the reduction of derivatives is generated for the new four representations and, in contrast to the Nalewajski's procedure, it only includes derivatives of the four representations. Finally, the reduction of derivatives is used to test some relationships between the hardness and softness kernels

Stability of the electroweak ground state in the Standard Model and its extensions

International Nuclear Information System (INIS)

Di Luzio, Luca; Isidori, Gino; Ridolfi, Giovanni

2016-01-01

We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

Stability of the electroweak ground state in the Standard Model and its extensions

Energy Technology Data Exchange (ETDEWEB)

Di Luzio, Luca, E-mail: diluzio@ge.infn.it [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy); Isidori, Gino [Department of Physics, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Ridolfi, Giovanni [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy)

2016-02-10

We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

Ground state properties of new element Z=113 and its alpha decay chain

International Nuclear Information System (INIS)

Tai Fei; Chen Dinghan; Xu Chang; Ren Zhongzhou

2005-01-01

The authors investigate the ground state properties of the new element 278 113 and of the α-decay chain with different models, where the new element Z=113 has been produced at RIKEN in Japan by cold-fusion reaction. The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model. Theoretical half-lives also reasonably agree with the data. Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278 113. The common points and differences among different models are compared and discussed. (author)

Time-resolved tunable diode laser absorption spectroscopy of excited argon and ground-state titanium atoms in pulsed magnetron discharges

Czech Academy of Sciences Publication Activity Database

Sushkov, V.; Do, H.T.; Čada, Martin; Hubička, Zdeněk; Hippler, R.

2013-01-01

Roč. 22, č. 1 (2013), 1-10 ISSN 0963-0252 R&D Projects: GA ČR(CZ) GAP205/11/0386; GA ČR GAP108/12/2104 Institutional research plan: CEZ:AV0Z10100522 Keywords : absorption spectroscopy * diode laser * magnetron * argon metastable * HiPIMS * titanium * time-resolved Subject RIV: BH - Optics, Masers, Lasers Impact factor: 3.056, year: 2013 http://iopscience.iop.org/0963-0252/22/1/015002/

Line list for the ground state of CaF

Science.gov (United States)

Hou, Shilin; Bernath, Peter F.

2018-05-01

The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within ∼2 cm-1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (v ≤ 8, N ≤ 121, Δv = 0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for v ≤ 10, N ≤ 121, Δv = 0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873 K.

Evaluating the Nature of So-Called S*-State Feature in Transient Absorption of Carotenoids in Light-Harvesting Complex 2 (LH2) from Purple Photosynthetic Bacteria.

Science.gov (United States)

Niedzwiedzki, Dariusz M; Hunter, C Neil; Blankenship, Robert E

2016-11-03

Carotenoids are a class of natural pigments present in all phototrophic organisms, mainly in their light-harvesting proteins in which they play roles of accessory light absorbers and photoprotectors. Extensive time-resolved spectroscopic studies of these pigments have revealed unexpectedly complex photophysical properties, particularly for carotenoids in light-harvesting LH2 complexes from purple bacteria. An ambiguous, optically forbidden electronic excited state designated as S* has been postulated to be involved in carotenoid excitation relaxation and in an alternative carotenoid-to-bacteriochlorophyll energy transfer pathway, as well as being a precursor of the carotenoid triplet state. However, no definitive and satisfactory origin of the carotenoid S* state in these complexes has been established, despite a wide-ranging series of studies. Here, we resolve the ambiguous origin of the carotenoid S* state in LH2 complex from Rba. sphaeroides by showing that the S* feature can be seen as a combination of ground state absorption bleaching of the carotenoid pool converted to cations and the Stark spectrum of neighbor neutral carotenoids, induced by temporal electric field brought by the carotenoid cation-bacteriochlorophyll anion pair. These findings remove the need to assign an S* state, and thereby significantly simplify the photochemistry of carotenoids in these photosynthetic antenna complexes.

Variational Monte Carlo calculations of nuclear ground states

International Nuclear Information System (INIS)

Wiringa, R.B.

1990-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting nucleons. We start with realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, and try to predict nuclear ground properties, such as the binding energy, density and momentum distributions, and electromagnetic form factors. We also seek to predict other properties of nuclei such as excited states and low-energy reactions. 21 refs., 14 figs., 5 tabs

Perturbative correction to the ground-state properties of one-dimensional strongly interacting bosons in a harmonic trap

International Nuclear Information System (INIS)

Paraan, Francis N. C.; Korepin, Vladimir E.

2010-01-01

We calculate the first-order perturbation correction to the ground-state energy and chemical potential of a harmonically trapped boson gas with contact interactions about the infinite repulsion Tonks-Girardeau limit. With c denoting the interaction strength, we find that, for a large number of particles N, the 1/c correction to the ground-state energy increases as N 5/2 , in contrast to the unperturbed Tonks-Girardeau value that is proportional to N 2 . We describe a thermodynamic scaling limit for the trapping frequency that yields an extensive ground-state energy and reproduces the zero temperature thermodynamics obtained by a local-density approximation.

Crystal field splitting and spin states of Co ions in cobalt ferrite with composition Co1.5Fe1.5O4 using magnetization and X-ray absorption spectroscopy measurements

Science.gov (United States)

Sinha, A. K.; Singh, M. N.; Achary, S. N.; Sagdeo, A.; Shukla, D. K.; Phase, D. M.

2017-08-01

Structural, magnetic and electronic properties of partially inverted Cobalt Ferrite with composition Co1.5Fe1.5O4 is discussed in the present work. Single phase (SG: Fd3m) sample is synthesized by co-precipitation technique and subsequent air annealing. The values of saturation magnetization obtained from careful analysis of approach to saturation in initial M(H) curves are used to determine spin states of Co ions in tetrahedral (TH) and octahedral (OH) sites. Spin states of Co3+ ions in TH sites, which has not been reported in literature, were found to be in high spin state. Temperature variation of magnetic parameters has been studied. The sample shows magneto-crystalline anisotropy with two clearly distinct pinning centers. Oxygen K-edge and Fe as well as Co L2,3-edge X-ray absorption (XAS) spectra have been used as complementary measurements to study crystal field splitting and core hole effects on transition metal (TM) 3d orbitals. The ratio of intensities of t2g and eg absorption bands in O-K edge XAS spectrum is used to estimate the spin states of Co ions at OH and TH sites. The results are in agreement with those obtained from magnetization data, and favors Co3+ ions in TH sites in high spin states. Normalized areas of the satellite peaks in TM L2,3-edge XAS spectra have been used to estimate 3dn+1L contribution in ground state wave function and the contributions were found to be significant.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

Science.gov (United States)

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

KAUST Repository

Luo, Ding; Lee, Sangsu; Zheng, Bin; Sun, Zhe; Zeng, Wangdong; Huang, Kuo-Wei; Furukawa, Ko; Kim, Dongho; Webster, Richard D.; Wu, Jishan

2014-01-01

and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate

Ground beetles (Coleoptera, Carabidae of the Hanford Nuclear Site in south-central Washington State

Directory of Open Access Journals (Sweden)

Chris Looney

2014-04-01

Full Text Available In this paper we report on ground beetles (Coleoptera: Carabidae collected from the Hanford Nuclear Reservation and Hanford National Monument (together the Hanford Site, which is located in south-central Washington State. The Site is a relatively undisturbed relict of the shrub-steppe habitat present throughout much of the western Columbia Basin before the westward expansion of the United States. Species, localities, months of capture, and capture method are reported for field work conducted between 1994 and 2002. Most species were collected using pitfall traps, although other capture methods were employed. Trapping results indicate the Hanford Site supports a diverse ground beetle community, with over 90% of the 92 species captured native to North America. Four species collected during the study period are newly recorded for Washington State: Bembidion diligens Casey, Calosoma obsoletum Say, Pseudaptinus rufulus (LeConte, and Stenolophus lineola (Fabricius. Based on these data, the Site maintains a diverse ground beetle fauna and, due to its size and diversity of habitats, is an important repository of shrub-steppe biodiversity.

Photodissociation of 1,2-dibromoethylene at 248 nm: Br2 molecular elimination probed by cavity ring-down absorption spectroscopy.

Science.gov (United States)

Chang, Yuan-Pin; Lee, Ping-Chen; Lin, King-Chuen; Huang, C H; Sun, B J; Chang, A H H

2008-06-02

The Br2 elimination channel is probed for 1,2-C2H2Br2 in the B(3)Pi(+)ou-X(1)Sigma(+)g transition upon irradiation at 248 nm by using cavity ring-down absorption spectroscopy (CRDS). The nascent vibrational population ratio of Br2(v=1)/Br2(v=0) is obtained to be 0.7+/-0.2, thus indicating that the Br2 fragment is produced in hot vibrational states. The obtained Br2 products are anticipated to result primarily from photodissociation of the ground-state cis isomer via four-center elimination or from cis/trans isomers via three-center elimination, each mechanism involving a transition state that has a Br-Br distance much larger than that of ground state Br2. According to ab initio potential energy calculations, the pathways that lead to Br2 elimination may proceed either through the electronic ground state by internal conversion or through the triplet state by intersystem crossing. Temperature-dependence measurements are examined, thereby supporting the pathway that involves internal conversion--which was excluded previously by using product translational spectroscopy (PTS). The quantum yield for the Br2 elimination reaction is determined to be 0.120.1, being substantially contributed by the ground-state Br2 product. The discrepancy of this value from that (of 0.2) obtained by PTS may rise from the lack of measurements in probing the triplet-state Br2 product.

Absorption properties of identical atoms

International Nuclear Information System (INIS)

Sancho, Pedro

2013-01-01

Emission rates and other optical properties of multi-particle systems in collective and entangled states differ from those in product ones. We show the existence of similar effects in the absorption probabilities for (anti)symmetrized states of two identical atoms. The effects strongly depend on the overlapping between the atoms and differ for bosons and fermions. We propose a viable experimental verification of these ideas. -- Highlights: •The absorption rates of a pair of identical atoms in product and (anti)symmetrized states are different. •The modifications of the optical properties are essentially determined by the overlapping between the atoms. •The absorption properties differ, in some cases, for bosons and fermions

Stability of the electroweak ground state in the Standard Model and its extensions

Directory of Open Access Journals (Sweden)

Luca Di Luzio

2016-02-01

Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

Equilibrium states and ground state of two-dimensional fluid foams

International Nuclear Information System (INIS)

Graner, F.; Jiang, Y.; Janiaud, E.; Flament, C.

2001-01-01

We study the equilibrium energies of two-dimensional (2D) noncoarsening fluid foams, which consist of bubbles with fixed areas. The equilibrium states correspond to local minima of the total perimeter. We present a theoretical derivation of energy minima; experiments with ferrofluid foams, which can be either highly distorted, locally relaxed, or globally annealed; and Monte Carlo simulations using the extended large-Q Potts model. For a dry foam with small size variance we develop physical insight and an electrostatic analogy, which enables us to (i) find an approximate value of the global minimum perimeter, accounting for (small) area disorder, the topological distribution, and physical boundary conditions; (ii) conjecture the corresponding pattern and topology: small bubbles sort inward and large bubbles sort outward, topological charges of the same signs ''repel'' while charges of the opposite signs ''attract;'' (iii) define local and global markers to determine directly from an image how far a foam is from its ground state; (iv) conjecture that, in a local perimeter minimum at prescribed topology, the pressure distribution and thus the edge curvature are unique. Some results also apply to 3D foams

Regional analysis of ground and above-ground climate

Science.gov (United States)

1981-12-01

The regional suitability of underground construction as a climate control technique is discussed with reference to (1) a bioclimatic analysis of long term weather data for 29 locations in the United States to determine appropriate above ground climate control techniques, (2) a data base of synthesized ground temperatures for the coterminous United States, and (3) monthly dew point ground temperature comparisons for identifying the relative likelihood of condensation from one region to another. It is concluded that the suitability of Earth tempering as a practice and of specific Earth sheltered design stereotypes varies geographically; while the subsurface almost always provides a thermal advantage on its own terms when compared to above ground climatic data, it can, nonetheless, compromise the effectiveness of other, regionally more important climate control techniques. Reviews of above and below ground climate mapping schemes related to human comfort and architectural design, and detailed description of a theoretical model of ground temperature, heat flow, and heat storage in the ground are included. Strategies of passive climate control are presented in a discussion of the building bioclimatic analysis procedure which has been applied in a computer analysis of 30 years of weather data for each of 20 locations in the United States.

Regional analysis of ground and above-ground climate

Energy Technology Data Exchange (ETDEWEB)

1981-12-01

The regional suitability of underground construction as a climate control technique is discussed with reference to (1) a bioclimatic analysis of long-term weather data for 29 locations in the United States to determine appropriate above ground climate control techniques, (2) a data base of synthesized ground temperatures for the coterminous United States, and (3) monthly dew point ground temperature comparisons for identifying the relative likelihood of condensation from one region to another. It is concluded that the suitability of earth tempering as a practice and of specific earth-sheltered design stereotypes varies geographically; while the subsurface almost always provides a thermal advantage on its own terms when compared to above ground climatic data, it can, nonetheless, compromise the effectiveness of other, regionally more important climate control techniques. Also contained in the report are reviews of above and below ground climate mapping schemes related to human comfort and architectural design, and detailed description of a theoretical model of ground temperature, heat flow, and heat storage in the ground. Strategies of passive climate control are presented in a discussion of the building bioclimatic analysis procedure which has been applied in a computer analysis of 30 years of weather data for each of 29 locations in the United States.

Amorphization-induced strong localization of electronic states in CsPbBr3 and CsPbCl3 studied by optical absorption measurements

Science.gov (United States)

Kondo, S.; Sakai, T.; Tanaka, H.; Saito, T.

1998-11-01

Optical absorption spectra of amorphous CsPbX3 films (X=Br,Cl) are characterized by two Gaussian bands near the fundamental edge, with the optical energy gap largely blueshifted and the absorption intensity strongly reduced as compared with the crystalline films. The peak energies of the bands are close to those of the A and C bands of Pb-doped alkali halides. The spectral features are discussed in terms of a molecular orbital theory based on a quasicomplex Pb2+(X-)6 model similar to the complex model for the doped alkali halides. It is shown that not only Pb2+ 6s and 6p extended states near the band edges but also X- p states contributing to upper valence bands are localized by amorphization. The transitions from the localized Pb2+ 6s to 6p states produce the spin-orbit allowed 3P1 and dipole allowed 1P1 states responsible for the two Gaussians. The localized X- p states lie deeper in energy than the localized Pb2+ 6s state and only contribute to higher-energy absorption above the Gaussian bands, giving the reason for the reduced absorption near the fundamental edge. The blueshift of the optical energy gap is attributed to the disappearance of k dispersions for these one-electron states.

Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

International Nuclear Information System (INIS)

Nakatsuji, H.

1979-01-01

The SAC and SAC CI theories are formulated for actual calculations of singlet ground states and their excited states of arbitrary spin multiplicity. Approximations are considered for the variational methods since time-consuming terms are involved. The results of test calculations for singlet states have shown, with much smaller numbers of variables (sizes of the matrices involved), excellent agreement with the full CI and close-to-full CI results. This shows the utility of the SAC theory for ground states and especially of the SAC CI theory for excited states, since the slow convergence of the CI theory is much more critical for excited states than for ground states. (Auth.)

Effect of the ground state correlations in the density distribution and zero point fluctuations

International Nuclear Information System (INIS)

Barranco, F.; Broglia, R.A.

1985-01-01

The existence of collective vibrations in the spectrum implies that the description of the ground state in an independent particle model must be corrected. This is because of the zero point fluctuations induced by the collective vibrations, so that ground state correlations have to be included. These are taken into account via the diagrammatic expansion of the Nuclear Field Theory, giving place to a renormalization in the different properties of the ground state. As far as the density distribution is concerned, in a NFT consistent calculation, the largest contributions arise from diagrams that cannot be expressed in terms of backward going amplitudes of the phonon RPA wave function. For a given multipolarity the main correction comes from the low lying state. The giant resonance is of smaller relevance since it lies at larger energies in the response function. The octupole modes give the dominant contribution, and the effect in average becomes smaller as the multipolarity increases. These results agree quite well with those obtained taking into account the zero point fluctuations of the nuclear surface in the collective model with the Esbensen and Bertsch prescription, which the authors use to explain the anomalous behaviour of the mean square radii of the Calcium isotopes

Kinetically blocked stable heptazethrene and octazethrene: Closed-shell or open-shell in the ground state?

KAUST Repository

Li, Yuan; Heng, WeeKuan; Lee, Byungsun; Aratani, Naoki; Zafra, José Luis; Bao, Nina; Lee, Richmond; Sung, Youngmo; Sun, Zhe; Huang, Kuo-Wei; Webster, Richard D.; Lõ pez Navarrete, Juan Teodomiro; Kim, Dongho; Osuka, Atsuhiro; Casado, Juan; Ding, Jun; Wu, Jishan

2012-01-01

systematically investigated by a combination of different experimental methods, including steady-state and transient absorption spectroscopy, variable temperature NMR, electron spin resonance (ESR), superconducting quantum interfering device (SQUID), FT Raman

Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

DEFF Research Database (Denmark)

Johnsen, Kristinn; Yngvason, Jakob

1996-01-01

We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

Triplet excited electronic state switching induced by hydrogen bonding: A transient absorption spectroscopy and time-dependent DFT study

Energy Technology Data Exchange (ETDEWEB)

Ravi Kumar, Venkatraman; Ariese, Freek; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India)

2016-03-21

The solvent plays a decisive role in the photochemistry and photophysics of aromatic ketones. Xanthone (XT) is one such aromatic ketone and its triplet-triplet (T-T) absorption spectra show intriguing solvatochromic behavior. Also, the reactivity of XT towards H-atom abstraction shows an unprecedented decrease in protic solvents relative to aprotic solvents. Therefore, a comprehensive solvatochromic analysis of the triplet-triplet absorption spectra of XT was carried out in conjunction with time dependent density functional theory using the ad hoc explicit solvent model approach. A detailed solvatochromic analysis of the T-T absorption bands of XT suggests that the hydrogen bonding interactions are different in the corresponding triplet excited states. Furthermore, the contributions of non-specific and hydrogen bonding interactions towards differential solvation of the triplet states in protic solvents were found to be of equal magnitude. The frontier molecular orbital and electron density difference analysis of the T{sub 1} and T{sub 2} states of XT indicates that the charge redistribution in these states leads to intermolecular hydrogen bond strengthening and weakening, respectively, relative to the S{sub 0} state. This is further supported by the vertical excitation energy calculations of the XT-methanol supra-molecular complex. The intermolecular hydrogen bonding potential energy curves obtained for this complex in the S{sub 0}, T{sub 1}, and T{sub 2} states support the model. In summary, we propose that the different hydrogen bonding mechanisms exhibited by the two lowest triplet excited states of XT result in a decreasing role of the nπ{sup ∗} triplet state, and are thus responsible for its reduced reactivity towards H-atom abstraction in protic solvents.

Preparation and near-infrared absorption of nano-SnO{sub 2}/SiO{sub 2} assemblies with doping and without doping

Energy Technology Data Exchange (ETDEWEB)

Hai Shujie [Faculty of Material Science and Chemical Engineering, China University of Geosciences, Lu Mo Road 388, Wuhan 430074 (China); Yan Chunjie, E-mail: chjyan2005@126.co [Engineering Research Center of Nano-Geomaterials, Ministry of Education, China University of Geosciences, Lu Mo Road 388, Wuhan 430074 (China); Yu Hongjie; Xiao Guoqi; Wang Duo [Faculty of Material Science and Chemical Engineering, China University of Geosciences, Lu Mo Road 388, Wuhan 430074 (China)

2009-11-20

The assemblies of nano-SnO{sub 2}/SiO{sub 2} and Sb- or Pd-doped nano-SnO{sub 2}/SiO{sub 2}, in which the nano-SnO{sub 2} particles are located in the pores of mesoporous SiO{sub 2} dry gels, were synthesized. Only for the Sb-doped nano-SnO{sub 2}/SiO{sub 2} assemblies, a broad near-infrared absorption step occurs in the optical absorption spectrum of the wavelength range from 300 to 1500 nm. The near-infrared absorption phenomenon is attributed to electronic transitions from the ground states to the excitation states of the impurity energy levels, which are formed by Sb doping in SnO{sub 2}. With increasing the weight ratio of SnO{sub 2}:SiO{sub 2} or the annealing temperature, the near-infrared absorption step slope side exhibits 'red shift', which is caused by the quantum confinement effect weakening due to the increased SnO{sub 2} crystalline diameter.

Ground-water recharge in the arid and semiarid southwestern United States

Science.gov (United States)

Stonestrom, David A.; Constantz, Jim; Ferré, Ty P.A.; Leake, Stanley A.

2007-01-01

Ground-water recharge in the arid and semiarid southwestern United States results from the complex interplay of climate, geology, and vegetation across widely ranging spatial and temporal scales. Present-day recharge tends to be narrowly focused in time and space. Widespread water-table declines accompanied agricultural development during the twentieth century, demonstrating that sustainable ground-water supplies are not guaranteed when part of the extracted resource represents paleorecharge. Climatic controls on ground-water recharge range from seasonal cycles of summer monsoonal and winter frontal storms to multimillennial cycles of glacial and interglacial periods. Precipitation patterns reflect global-scale interactions among the oceans, atmosphere, and continents. Large-scale climatic influences associated with El Niño and Pacific Decadal Oscillations strongly, but irregularly, control weather in the study area, so that year-to-year variations in precipitation and ground-water recharge are large and difficult to predict. Proxy data indicate geologically recent periods of naturally occurring multidecadal droughts unlike any in the modern instrumental record. Any anthropogenically induced climate change will likely reduce ground-water recharge through diminished snowpack at higher elevations. Future changes in El Niño and monsoonal patterns, both crucial to precipitation in the study area, are highly uncertain in current models. Current land-use modifications influence ground-water recharge through vegetation, irrigation, and impermeable area. High mountain ranges bounding the study area—the San Bernadino Mountains and Sierra Nevada to the west, and the Wasatch and southern Colorado Rocky Mountains to the east—provide external geologic controls on ground-water recharge. Internal geologic controls stem from tectonic processes that led to numerous, variably connected alluvial-filled basins, exposure of extensive Paleozoic aquifers in mountainous recharge

Engineering an all-optical route to ultracold molecules in their vibronic ground state

OpenAIRE

Koch, Christiane P.; Moszynski, Robert

2008-01-01

We propose an improved photoassociation scheme to produce ultracold molecules in their vibronic ground state for the generic case where non-adiabatic effects facilitating transfer to deeply bound levels are absent. Formation of molecules is achieved by short laser pulses in a Raman-like pump-dump process where an additional near-infrared laser field couples the excited state to an auxiliary state. The coupling due to the additional field effectively changes the shape of the excited state pote...

Relativistic analysis of nuclear ground state densities at 135 to 200 ...

Indian Academy of Sciences (India)

fitting of differential cross-section and analyzing power, and the appearance of wine-bottle- ... So, the effect of different nuclear density distributions is quite conspicuous in the relativistic ap- proach. Hence, we have analyzed five different nuclear ground state .... The NEG and FNEG densities have been used to see the effect.

Emission and absorption spectroscopy study of Ar excited states in 13.56 MHz argon plasma operating at sub-atmospheric to atmospheric pressure

Energy Technology Data Exchange (ETDEWEB)

Li, L. [Department of Applied Physics, Research Unit Plasma Technology, Ghent University, Jozef Plateaustraat 22, Ghent B-9000 (Belgium); Nikiforov, A., E-mail: anton.nikiforov@ugent.be [Department of Applied Physics, Research Unit Plasma Technology, Ghent University, Jozef Plateaustraat 22, Ghent B-9000 (Belgium); Institute of Solution Chemistry of the Russian Academy of Science, Academicheskaya St., 1, Ivanovo, 153045 (Russian Federation); Britun, N. [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Universite de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Snyders, R. [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Universite de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Materia Nova Research Centre, Parc Initialis, B-7000 Mons (Belgium); Leys, C. [Department of Applied Physics, Research Unit Plasma Technology, Ghent University, Jozef Plateaustraat 22, Ghent B-9000 (Belgium)

2015-05-01

The densities of metastable and resonant states of Ar atoms are measured in high pressure Ar radio frequency discharge. Resonant absorption spectroscopy for the case of a low pressure spectral lamp and high-pressure plasma absorption lines is implemented for this purpose. The necessary generalizations for the high-pressure resonant absorption method are given. Absolute density of Ar 1s levels obtained at different RF input power and operating pressures are of the order of 10{sup 11} cm{sup −3}, which is in a good agreement with those reported in the literature. The population distribution on the Ar 2p (excited) levels, obtained from the optical emission spectroscopy, reveals strong deviation from thermal equilibrium for these levels in the high-pressure case. The generation of the Ar excited states in the studied discharges is compared to the previously reported results. - Highlights: • Strong non-equilibrium distribution of Ar 2p levels is observed. • The absolute number density of non-radiative Ar 1s states is determined by the easier and low cost spectral-lamp absorption method. • The modified absorption theory of Mitchell and Zemanski was used to obtain the absolute number density of Ar 1s states at high pressure. • The developed RF source with 5 cm long gap can be a possible alternative to micro-plasma working in Ar at atmospheric pressure.

Investigation of electronic states of infinite-layer SrFeO2 epitaxial thin films by X-ray photoemission and absorption spectroscopies

International Nuclear Information System (INIS)

Chikamatsu, Akira; Matsuyama, Toshiya; Hirose, Yasushi; Kumigashira, Hiroshi; Oshima, Masaharu; Hasegawa, Tetsuya

2012-01-01

Highlights: ► Electronic states of infinite-layer SrFeO 2 films have been experimentally observed. ► Fe 3d states have higher densities of states in the valence-band region. ► Three peaks derived from Fe 3d states were observed in the conduction-band region. ► Indirect bandgap value was determined to be 1.3 eV. - Abstract: We investigated the electronic states of a single-crystal SrFeO 2 epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p–3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3–5 eV and 5–8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d xy , 3d xz + 3d yz , and 3d x 2 –y 2 . In addition, the indirect bandgap value of the SrFeO 2 film was determined to be 1.3 eV by transmission and absorption spectroscopies.

Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy

International Nuclear Information System (INIS)

León, H.

2013-01-01

The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112 ¯ ] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: ► Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. ► Numerical results are presented for distorted fcc [001] structures. ► The lowest energy of a system depends on how the tetragonal distortion is achieved. ► A striped phase with magnetization in the [112 ¯ ] direction is the ground state. ► In multidomain NiO and MnO films it is eightfold degenerate.

Symmetry Breaking Ground States of Bose-Einstein Condensates in 1D Double Square Well and Optical Lattice Well

International Nuclear Information System (INIS)

Yuan Qingxin; Ding Guohui

2005-01-01

We investigate the phenomena of symmetry breaking and phase transition in the ground state of Bose-Einstein condensates (BECs) trapped in a double square well and in an optical lattice well, respectively. By using standing-wave expansion method, we present symmetric and asymmetric ground state solutions of nonlinear Schroedinger equation (NLSE) with a symmetric double square well potential for attractive nonlinearity. In particular, we study the ground state wave function's properties by changing the depth of potential and atomic interactions (here we restrict ourselves to the attractive regime). By using the Fourier grid Hamiltonian method, we also reveal a phase transition of BECs trapped in one-dimensional optical lattice potential.

Study of some electronics properties of new superconductor Sr2VO3FeAs in ground state

Directory of Open Access Journals (Sweden)

M Majidiyan

2010-09-01

Full Text Available In this paper, some electronics properties of new superconductor Sr2VO3FeAs, such as density of states, band structure, density of electron cloud and bound lengths in the ground state have been calculated. According to N(Ef in ground state CV/T value has been estimated. The calculations were performed in the framework of density functional theory (DFT, using the full potential linearized augmented plane wave (FP-LAPW method with the general gradient approximation (GGA.

Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

Science.gov (United States)

Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik

2018-03-01

A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.

Quantitative measurements of ground state atomic oxygen in atmospheric pressure surface micro-discharge array

Science.gov (United States)

Li, D.; Kong, M. G.; Britun, N.; Snyders, R.; Leys, C.; Nikiforov, A.

2017-06-01

The generation of atomic oxygen in an array of surface micro-discharge, working in atmospheric pressure He/O2 or Ar/O2 mixtures, is investigated. The absolute atomic oxygen density and its temporal and spatial dynamics are studied by means of two-photon absorption laser-induced fluorescence. A high density of atomic oxygen is detected in the He/O2 mixture with up to 10% O2 content in the feed gas, whereas the atomic oxygen concentration in the Ar/O2 mixture stays below the detection limit of 1013 cm-3. The measured O density near the electrode under the optimal conditions in He/1.75% O2 gas is 4.26  ×  1015 cm-3. The existence of the ground state O (2p 4 3 P) species has been proven in the discharge at a distance up to 12 mm away from the electrodes. Dissociative reactions of the singlet O2 with O3 and deep vacuum ultraviolet radiation, including the radiation of excimer \\text{He}2\\ast , are proposed to be responsible for O (2p 4 3 P) production in the far afterglow. A capability of the surface micro-discharge array delivering atomic oxygen to long distances over a large area is considered very interesting for various biomedical applications.

Accurate adiabatic energy surfaces for the ground and first excited states of He2+

International Nuclear Information System (INIS)

Lee, E.P.F.

1993-01-01

Different factors affecting the accuracy of the computed energy surfaces of the ground and first excited state of He 2 + have been examined, including the choice of the one-and many-particle bases, the configurational space in the MRCI (multi-reference configuration interaction) calculations and other corrections such as the Davidson and the full counterpoise (CP) correction. From basis-variation studies, it was concluded that multi-reference direct-CI calculations (MRDCI) using CASSCF MOs and/or natural orbitals (NOs) from a smaller CISD calculation, gave results close to full CI. The computed dissociation energies, D e , for the ground and first excited state of He 2 + were 2.4670 (2.4659) eV and 17.2 (17.1) cm -1 , respectively, at the highest level [without and with CP correction for basis-set superposition errors (BSSE)] of calculation with an [11s8p3d1f] GTO contraction, in reasonably good agreement with previous calculations, and estimated correct values, where available. It is believed that the computed D e , and the energy surface for the first excited state should be reasonably accurate. However, for the ground state, the effects of multiple f functions and/or functions of higher angular momentum have not been investigated owing to limitation of the available computing resources. This is probably the only weakness is the present study. (Author)

Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters

DEFF Research Database (Denmark)

Larsen, Peter Mahler; Jacobsen, Karsten Wedel; Schiøtz, Jakob

2018-01-01

We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticles. The energy of the nanoparticles is described using a cluster expansion model, and a Mixed Integer Programming (MIP......) approach is used to find the exact ground state configurations for all stoichiometries. The chemical ordering varies widely between the different stoichiometries, and display a rich zoo of structures with non-trivial ordering....

Photodissociation dynamics in the first absorption band of pyrrole. I. Molecular Hamiltonian and the Herzberg-Teller absorption spectrum for the A12(π σ* ) ←X˜ 1 A1(π π ) transition

Science.gov (United States)

Picconi, David; Grebenshchikov, Sergy Yu.

2018-03-01

This paper opens a series in which the photochemistry of the two lowest πσ* states of pyrrole and their interaction with each other and with the ground electronic state X ˜ are studied using ab initio quantum mechanics. New 24-dimensional potential energy surfaces for the photodissociation of the N-H bond and the formation of the pyrrolyl radical are calculated using the multiconfigurational perturbation theory (CASPT2) for the electronic states X ˜ (π π ) , 11A2(πσ*), and 11B1(πσ*) and locally diabatized. In this paper, the ab initio calculations are described and the photodissociation in the state 11A2(πσ*) is analyzed. The excitation 11 A2←X ˜ is mediated by the coordinate dependent transition dipole moment functions constructed using the Herzberg-Teller expansion. Nuclear dynamics, including 6, 11, and 15 active degrees of freedom, are studied using the multi-configurational time-dependent Hartree method. The focus is on the frequency resolved absorption spectrum as well as on the dissociation time scales and the resonance lifetimes. Calculations are compared with available experimental data. An approximate convolution method is developed and validated, with which absorption spectra can be calculated and assigned in terms of vibrational quantum numbers. The method represents the total absorption spectrum as a convolution of the diffuse spectrum of the detaching H-atom and the Franck-Condon spectrum of the heteroaromatic ring. Convolution calculation requires a minimal quantum chemical input and is a promising tool for studying the πσ* photodissociation in model biochromophores.

Force-balance and differential equation for the ground-state electron density in atoms and molecules

International Nuclear Information System (INIS)

Amovilli, C.; March, N.H.; Gal, T.; Nagy, A.

2000-01-01

Holas and March (1995) established a force-balance equation from the many-electron Schroedinger equation. Here, the authors propose this as a basis for the construction of a (usually approximate) differential equation for the ground-state electron density. By way of example they present the simple case of two-electron systems with different external potentials but with weak electron-electron Coulomb repulsion λe 2 /r 12 . In this case first-order Rayleigh-Schroedinger (RS) perturbation theory of the ground-state wave function is known to lead to a compact expression for the first-order density matrix γ(r,rprime) in terms of its diagonal density ρ(r) and the density corresponding to λ = 0. This result allows the force-balance equation to be written as a third-order linear, differential homogeneous equation for the ground-state electron density ρ(r). The example of the two-electron Hookean atom is treated: For this case one can also transcend the first-order RS perturbation theory and get exact results for discrete choices of force constants (external potential)

Potential energy curve of Be2 in its ground electronic state

Czech Academy of Sciences Publication Activity Database

Špirko, Vladimír

2006-01-01

Roč. 235, č. 2 (2006), s. 268-270 ISSN 0022-2852 R&D Projects: GA AV ČR(CZ) IAA400550511 Institutional research plan: CEZ:AV0Z40550506 Keywords : ground electronic state of Be2 * MR-CI ab initio potentials * reduced potential curves Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.260, year: 2006

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

International Nuclear Information System (INIS)

Jiang Bin; Xie Daiqian; Guo Hua

2012-01-01

State-to-state photodissociation dynamics of H 2 O in its B band has been investigated quantum mechanically on a new set of non-adiabatically coupled potential energy surfaces for the lowest two 1 A' states of H 2 O, which are developed at the internally contracted multi-reference configuration interaction level with the aug-cc-pVQZ basis set. Quantum dynamical calculations carried out using the Chebyshev propagator yield absorption spectra, product state distributions, branching ratios, and differential cross sections, which are in reasonably good agreement with the latest experimental results. Particular focus is placed here on the dependence of various dynamical observables on the photon energy. Detailed analyses of the dynamics have assigned the diffuse structure in absorption spectrum to short-time recurring dynamics near the HOH conical intersection. The non-adiabatic dissociation to the ground state OH product via the HOH conical intersection is facile, direct, fast, and produces rotationally hot OH(X-tilde) products. On the other hand, the adiabatic channel on the excited state leading to the OH(A-tilde) product is dominated by long-lived resonances, which depend sensitively on the potential energy surfaces.

Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas

International Nuclear Information System (INIS)

Diaz-Valdes, J.; Gutierrez, F.A.; Matamala, A.R.; Denton, C.D.; Vargas, P.; Valdes, J.E.

2007-01-01

In this work we have calculated the ground state energy of the hydrogen molecule, H 2 + , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35a.u. from the first atomic layer of the solid

Picosecond absorption studies of photoinduced charge separation in polyelectrolyte bound aromatic chromophores

Science.gov (United States)

Shand, M. A.; Rodgers, M. A. J.; Webber, S. E.

1991-02-01

Picosecond absorption studies of photoinduced electron transfer between aromatic chromophores bound to polymethacrylic acid (P) and methylviologen (MV 2+ have been carried out in aqueous solution. The diphenylanthracene copolymer/viologen system at pH 2.8 shows the corresponding redox products DPA + rad and MV + rad arising from the singlet state of DPA with a forward rate constant of electron transfer of 2.6 × 10 9 s -1. At pH 9.0 the quenching of the S 1 state of DPA occurs with no charge separated products being observed. The pyrene copolymer shows no evidence of charge separated products at any pH in the range 2.8-9.0. It is proposed that the differences in the radical pair kinetics arise from differences in the degree of binding of the ground state complexes formed by the donor and acceptor species.

Ground state energy of an hydrogen atom confined in carbon nano-structures: a diffusion quantum Monte Carlo study

International Nuclear Information System (INIS)

Molayem, M.; Tayebi-Rad, Gh.; Esmaeli, L.; Namiranian, A.; Fouladvand, M. E.; Neek-Amal, M.

2006-01-01

Using the diffusion quantum monte Carlo method, the ground state energy of an Hydrogen atom confined in a carbon nano tube and a C60 molecule is calculated. For Hydrogen atom confined in small diameter tubes, the ground state energy shows significant deviation from a free Hydrogen atom, while with increasing the diameter this deviation tends to zero.

Experimental studies of the NaRb ground-state potential up to the v''=76 level

International Nuclear Information System (INIS)

Docenko, O.; Nikolayeva, O.; Tamanis, M.; Ferber, R.; Pazyuk, E.A.; Stolyarov, A.V.

2002-01-01

Laser induced fluorescence spectra of the C 1 Σ + -X 1 Σ + system of 23 Na 85 Rb and 23 Na 87 Rb have allowed vibrational levels of the electronic ground state up to v '' =76, spanning 99.85% of the potential well to be observed. The ground-state term values have been fitted to a Dunham polynomial expansion, and also to a direct modified Lennard-Jones (MLJ) potential. The analytical MLJ construction allowed us to match previous measured term values for v '' ≤30 with long-range behavior of the potential through the intermediate internuclear distance region covered by the present investigation

Ground state energy values and moments of the anharmonic oscillator

International Nuclear Information System (INIS)

Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.

1981-01-01

It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)

Penn State University ground software support for X-ray missions.

Science.gov (United States)

Townsley, L. K.; Nousek, J. A.; Corbet, R. H. D.

1995-03-01

The X-ray group at Penn State is charged with two software development efforts in support of X-ray satellite missions. As part of the ACIS instrument team for AXAF, the authors are developing part of the ground software to support the instrument's calibration. They are also designing a translation program for Ginga data, to change it from the non-standard FRF format, which closely parallels the original telemetry format, to FITS.

Green function iterative solution of ground state wave function for Yukawa potential

International Nuclear Information System (INIS)

Zhang Zhao

2003-01-01

The newly developed single trajectory quadrature method is applied to solve central potentials. First, based on the series expansion method an exact analytic solution of the ground state for Hulthen potential and an approximate solution for Yukawa potential are obtained respectively. Second, the newly developed iterative method based on Green function defined by quadratures along the single trajectory is applied to solve Yukawa potential using the Coulomb solution and Hulthen solution as the trial functions respectively. The results show that a more proper choice of the trial function will give a better convergence. To further improve the convergence the iterative method is combined with the variational method to solve the ground state wave function for Yukawa potential, using variational solutions of the Coulomb and Hulthen potentials as the trial functions. The results give much better convergence. Finally, the obtained critical screen coefficient is applied to discuss the dissociate temperature of J/ψ in high temperature QGP

Transition by breaking of analyticity in the ground state of Josephson junction arrays as a static signature of the vortex jamming transition

KAUST Repository

Nogawa, Tomoaki

2012-05-22

We investigate the ground state of the irrationally frustrated Josephson junction array with a controlling anisotropy parameter λ that is the ratio of the longitudinal Josephson coupling to the transverse one. We find that the ground state has one-dimensional periodicity whose reciprocal lattice vector depends on λ and is incommensurate with the substrate lattice. Approaching the isotropic point λ=1, the so-called hull function of the ground state exhibits analyticity breaking similar to the Aubry transition in the Frenkel-Kontorova model. We find a scaling law for the harmonic spectrum of the hull functions, which suggests the existence of a characteristic length scale diverging at the isotropic point. This critical behavior is directly connected to the jamming transition previously observed in the current-voltage characteristics by a numerical simulation. On top of the ground state there is a gapless continuous band of metastable states, which exhibit the same critical behavior as the ground state. © 2012 American Physical Society.

Study of electric monopole transitions between the ground state and the first excited O+-state in 40,42,44,48Ca with high resolution inelastic electron scattering

International Nuclear Information System (INIS)

Strottman, D.; Graef, H.D.; Feldmeier, H.; Manakos, P.; Richter, A.; Spamer, E.

1977-11-01

Monopole transitions from the O + 1 ground states to O + 2 excited states at 3.353 MeV ( 40 Ca), 1.837 MeV ( 42 Ca), 1.884 MeV ( 44 Ca) and 4.272 Mev ( 48 Ca) have been investigated with high resolution inelastic electron scattering (FWHM approximately equal to 30 keV) at low momentum transfer (0.29 fm -1 -1 ). The respective monopole matrix elements are (2.53 +- 0.41) fm 2 , (5.24 +- 0.39) fm 2 , (5.45 +- 0.41) fm 2 and (2.28 +- 0.49) fm 2 . These results are used together with known ground state charge radii and the average number of holes in the sd-shell in the ground state to estimate the number of particle-hole excitations in the wavefunctions of th excited O + states. (orig.) [de

The effect of Lyman α self-absorption on population inversions between quantum states 2 and 3 of hydrogen-like ions in recombining plasmas

International Nuclear Information System (INIS)

Tallents, G.J.

1978-01-01

The effect in recombining plasmas of Lyman α self-absorption on quasi-steady-state population inversions between quantum states n = 2 and 3 of hydrogen-like ions is theoretically investigated. It is shown how the electron density range over which population inversion is possible diminishes as Lyman α self-absorption increases. The highest degree of absorption which can be tolerated and still achieve an inversion is shown to occur when the thermal limit corresponds to n approximately equal to 4. The results of the computations are related to the conditions to be found in the expansion plume of laser-produced plasmas. (author)

Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

KAUST Repository

Körzdörfer, Thomas

2014-11-18

reliable prediction of the optical absorption spectrum of low-band-gap polymers. We also explain why the use of standard, out-of-the-box range-separation parameters is not recommended for the DFT and/or TD-DFT description of the ground and excited states of extended, pi-conjugated systems. Finally, we highlight a severe drawback of tuned range-separated hybrid functionals by discussing the example of the calculation of bond-length alternation in polyacetylene, which leads us to point out the challenges for future developments in this field.

Solvable model with an extreme AGP ground state: relationships among fermion pairs, pairons, and natural spin geminals

International Nuclear Information System (INIS)

Larson, E.G.

1986-01-01

A model many-fermion Hamiltonian is presented for which the ground state is asymptotically an Antisymmetrized Geminal Powers (AGP) wave function with largest possible greatest eigenvalue for its two-particle reduced density matrix. Closed analytical expressions and plane-wave expansions are presented for the generating geminal of the AGP ground state and for its one-particle reduced density matrix. The natural orbitals for this generating geminal are plane waves. The generating geminal shows intensely local character in its intracule and corresponds to the formation of a quasi-boson from two fermions. One may appropriately modify this generating geminal to introduce zero occupation numbers of its one-particle reduced density matrix and to make all the nonzero occupation numbers of its one-particle reduced density matrix equal, thus making this geminal a generator of an extreme AGP wave function, with an extreme large eigenvalue for its two-particle reduced density matrix. Closed analytical expressions are also given for this modified geminal and for its one-particle reduced density matrix. The similarities and differences of the features of this model and the accepted models of the superconducting ground state of electrons in metals, and the superfluid ground state of liquid He 4 are mentioned

Ground state analysis of magnetic nanographene molecules with modified edge

International Nuclear Information System (INIS)

Gorjizadeh, Narjes; Ota, Norio; Kawazoe, Yoshiyuki

2013-01-01

Highlights: ► Graphene molecules can become ferromagnetic by edge modifications. ► Dihydrogenation of one zigzag edge of rectangular flakes make them ferromagnetic. ► Triangular flakes become high-spin state by dehydrogenization of one zigzag edge. - Abstract: We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree–Fock (HF) methods with Møller–Plesset (MP) correlation energy correction at different levels. Anthracene (C 14 H 10 ) and phenalenyl (C 13 H 9 ), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C 14 H 10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C 13 H 9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges

Ground state properties of exotic nuclei in deformed medium mass region

International Nuclear Information System (INIS)

Manju; Chatterjee, R.; Singh, Jagjit; Shubhchintak

2017-01-01

The dipole moment, size of the nucleus and other ground state properties of deformed nuclei 37 Mg and 31 Ne are presented. Furthermore with this deformed wave function the electric dipole strength distribution for deformed nuclei 37 Mg and 31 Ne is calculated. This will allow us to investigate the two dimensional scaling phenomenon with two parameters: quadrupole deformation and separation energy

Ground state properties of a spin chain within Heisenberg model with a single lacking spin site

International Nuclear Information System (INIS)

Mebrouki, M.

2011-01-01

The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.

Constraining Absorption of Organic Aerosol from Biomass Burning with Observations

Science.gov (United States)

Feng, Y.; Liu, X.

2014-12-01

Biomass burning emissions contribute to a large fraction of global organic aerosol (OA) emissions. In most models, radiative forcing of black carbon (BC) and OA from biomass burning offsets each other to give a small or close to zero total forcing, i.e., an estimate of 0 (-0.2 to +0.2) W m-2 by IPCC-AR5. Recent observational and modeling studies have shown the absorbing part of OA, referred to as "brown" carbon (BrC), to be a significant source of direct absorption of solar radiation thus positive forcing, in particular over regions dominated by biomass burning and biofuel emissions. Here we implement optical treatment for the BrC absorption in the CESM1/CAM5 model, and compare the calculated aerosol spectral absorption with ground-based AERONET and DOE/ARM observations. In this version of CAM5, biomass burning and biofuel OA are treated separately from fossil fuel OA with different imaginary refractive index. Because the absorption of BrC is highly variable and uncertain depending on source, aging, and mixing state, sensitivity studies of BrC refractive index parameterized by fuel type and ratio of BC to OA mass will be examined and the resulting uncertainty in the estimated forcing will be discussed. Preliminary results suggest the simulated wavelength dependence of aerosol absorption, as measured by the absorption Ångström exponent (AAE), increases from 0.9 for non-absorbing OA to 1.2 (or 1.0) for strongly (or moderately) absorbing BrC. The AAE calculated for the strongly absorbing BrC agrees with AERONET spectral observations at 440-870 nm over most regions but overpredicts for the open biomass burning-dominated South America and southern Africa, in which inclusion of moderately absorbing BrC exhibits better agreement.

Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico

International Nuclear Information System (INIS)

Villalba, L.; Colmenero Sujo, L.; Montero Cabrera, M.E.; Cano Jimenez, A.; Renteria Villalobos, M.; Delgado Mendoza, C.J.; Jurado Tenorio, L.A.; Davila Rangel, I.; Herrera Peraza, E.F.

2005-01-01

This paper reports 222 Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited 222 Rn concentrations exceeding 11 Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of 222 Rn found may be entirely attributed to the nature of aquifer rocks

Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.

Science.gov (United States)

Villalba, L; Colmenero Sujo, L; Montero Cabrera, M E; Cano Jiménez, A; Rentería Villalobos, M; Delgado Mendoza, C J; Jurado Tenorio, L A; Dávila Rangel, I; Herrera Peraza, E F

2005-01-01

This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.

Time and angle resolved phonon absorption in the fractional quantum hall regime

International Nuclear Information System (INIS)

Devitt, A.M.

2000-09-01

The work described in this thesis is a study of the phonon absorption by a two-dimensional electron system (2DES) in the fractional quantum Hall regime and also at ν = 1/2. The fractional quantum Hall effect arises in 2DES's in high magnetic fields and is characterised by the quantisation of the transverse or Hall resistance and the vanishing longitudinal conductivity. The filling factor denotes the number of filled Landau levels and the quantum Hall effect occurs when this ratio is at certain rational odd denominator filling factors. The phenomenology of the effect arises due to the existence of an energy gap between the ground state and the lowest excited state. This energy gap is characterised by a deep minimum, or minima, at finite in-plane wavevector. Acoustic phonon absorption is expected to probe the energy gap at wavevectors close to or at the minimum in the dispersion curve. The experiments reported here incorporate the use of a thin film heater to produce a pulse of phonons of which a fraction are absorbed by the 2DES. A fast amplifier and signal averaging board enable detection of small signals due to absorption of phonons. The technique used allows time resolution of the phonon signal which typically takes place over a period of 10 μs or so. The time resolution enables different phonon modes to be studied. By altering the position of the heater relative to the 2DES angular resolution is also possible. The phonon absorption at several different filling factors has been investigated and the energy gaps found are in reasonable agreement with theoretical predictions. The absorption at ν 1/2 has also been investigated. Here the composite fermions are expected to have a well defined Fermi wavevector. The absorption at ν = 1/2 and the fractional quantum Hall states is found to be qualitatively and quantitatively different. We see that the change in electron temperature atν = 1/2 is much less than at ν = 1/3 due to the larger heat capacity. At ν = 1

Ground States of Ultracold Spin-1 Atoms in a Deep Double-Well Optical Superlattice in a Weak Magnetic Field

International Nuclear Information System (INIS)

Zheng Gong-Ping; Qin Shuai-Feng; Wang Shou-Yang; Jian Wen-Tian

2013-01-01

The ground states of the ultracold spin-1 atoms trapped in a deep one-dimensional double-well optical superlattice in a weak magnetic field are obtained. It is shown that the ground-state diagrams of the reduced double-well model are remarkably different for the antiferromagnetic and ferromagnetic condensates. The transition between the singlet state and nematic state is observed for the antiferromagnetic interaction atoms, which can be realized by modulating the tunneling parameter or the quadratic Zeeman energy. An experiment to distinguish the different spin states is suggested. (general)

2nd-order optical model of the isotopic dependence of heavy ion absorption cross sections for radiation transport studies

Science.gov (United States)

Cucinotta, Francis A.; Yan, Congchong; Saganti, Premkumar B.

2018-01-01

Heavy ion absorption cross sections play an important role in radiation transport codes used in risk assessment and for shielding studies of galactic cosmic ray (GCR) exposures. Due to the GCR primary nuclei composition and nuclear fragmentation leading to secondary nuclei heavy ions of charge number, Z with 3 ≤ Z ≥ 28 and mass numbers, A with 6 ≤ A ≥ 60 representing about 190 isotopes occur in GCR transport calculations. In this report we describe methods for developing a data-base of isotopic dependent heavy ion absorption cross sections for interactions. Calculations of a 2nd-order optical model solution to coupled-channel solutions to the Eikonal form of the nucleus-nucleus scattering amplitude are compared to 1st-order optical model solutions. The 2nd-order model takes into account two-body correlations in the projectile and target ground-states, which are ignored in the 1st-order optical model. Parameter free predictions are described using one-body and two-body ground state form factors for the isotopes considered and the free nucleon-nucleon scattering amplitude. Root mean square (RMS) matter radii for protons and neutrons are taken from electron and muon scattering data and nuclear structure models. We report on extensive comparisons to experimental data for energy-dependent absorption cross sections for over 100 isotopes of elements from Li to Fe interacting with carbon and aluminum targets. Agreement between model and experiments are generally within 10% for the 1st-order optical model and improved to less than 5% in the 2nd-order optical model in the majority of comparisons. Overall the 2nd-order optical model leads to a reduction in absorption compared to the 1st-order optical model for heavy ion interactions, which influences estimates of nuclear matter radii.

Geospatial Absorption and Regional Effects

Directory of Open Access Journals (Sweden)

IOAN MAC

2009-01-01

Full Text Available The geospatial absorptions are characterized by a specific complexity both in content and in their phenomenological and spatial manifestation fields. Such processes are differentiated according to their specificity to pre-absorption, absorption or post-absorption. The mechanisms that contribute to absorption are extremely numerous: aggregation, extension, diffusion, substitution, resistivity (resilience, stratification, borrowings, etc. Between these mechanisms frequent relations are established determining an amplification of the process and of its regional effects. The installation of the geographic osmosis phenomenon in a given territory (a place for example leads to a homogenization of the geospatial state and to the installation of the regional homogeneity.

Bethe ansatz study for ground state of Fateev Zamolodchikov model

International Nuclear Information System (INIS)

Ray, S.

1997-01-01

A Bethe ansatz study of a self-dual Z N spin lattice model, originally proposed by V. A. Fateev and A. B. Zamolodchikov, is undertaken. The connection of this model to the Chiral Potts model is established. Transcendental equations connecting the zeros of Fateev endash Zamolodchikov transfer matrix are derived. The free energies for the ferromagnetic and the anti-ferromagnetic ground states are found for both even and odd spins. copyright 1997 American Institute of Physics

Experimental and theoretical dipole moments of purines in their ground and lowest excited singlet states

Science.gov (United States)

Aaron, Jean-Jacques; Diabou Gaye, Mame; Párkányi, Cyril; Cho, Nam Sook; Von Szentpály, László

1987-01-01

The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.

Ground-state properties of neutron magic nuclei

Energy Technology Data Exchange (ETDEWEB)

Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)

2017-03-15

A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

Ground states, magnetization plateaus and bipartite entanglement of frustrated spin-1/2 Ising-Heisenberg and Heisenberg triangular tubes

International Nuclear Information System (INIS)

Alécio, Raphael C.; Lyra, Marcelo L.; Strečka, Jozef

2016-01-01

The ground-state phase diagram, magnetization process and bipartite entanglement of the frustrated spin-1/2 Ising-Heisenberg and Heisenberg triangular tube (three-leg ladder) are investigated in a non-zero external magnetic field. The exact ground-state phase diagram of the spin-1/2 Ising-Heisenberg tube with Heisenberg intra-rung and Ising inter-rung couplings consists of six distinct gapped phases, which manifest themselves in a magnetization curve as intermediate plateaus at zero, one-third and two-thirds of the saturation magnetization. Four out of six available ground states exhibit quantum entanglement between two spins from the same triangular unit evidenced by a non-zero concurrence. Density-matrix renormalization group calculations are used in order to construct the ground-state phase diagram of the analogous but purely quantum spin-1/2 Heisenberg tube with Heisenberg intra- and inter-rung couplings, which consists of four gapped and three gapless phases. The Heisenberg tube shows a continuous change of the magnetization instead of a plateau at zero magnetization, while the intermediate one-third and two-thirds plateaus may be present or not in the zero-temperature magnetization curve. - Highlights: • Ground-state properties of Ising-Heisenberg and full Heisenberg spin tubes are studied. • Phases with 1/3 and 2/3 magnetization plateaus are present in both models. • We unveil the region in the parameter space on which inter-rung quantum fluctuations are relevant. • The full Heisenberg tube exhibits quantum bipartite entanglement between intra- as well as inter-rung spins.

State-selective electron capture in collisions of ground and metastable O2+ ions with H(1s)

International Nuclear Information System (INIS)

Cabello, C N; Errea, L F; Fernandez, L; Mendez, L; Macias, A; Rabadan, I; Riera, A

2003-01-01

An ab initio calculation of the electron capture cross sections for collisions of ground and metastable states of O 2+ with H(1s) is presented. For impact energies between 0.125 and 3.4 keV amu -1 , we find good agreement between the cross sections from the ground state ion with the mixed beam experimental data of Phaneuf et al (Phaneuf A, Alvarez I, Meyer F W and Crandall D H 1982 Phys. Rev. A 26 1892)

In Situ Solid-State Reactions Monitored by X-ray Absorption Spectroscopy: Temperature-Induced Proton Transfer Leads to Chemical Shifts.

Science.gov (United States)

Stevens, Joanna S; Walczak, Monika; Jaye, Cherno; Fischer, Daniel A

2016-10-24

The dramatic colour and phase alteration with the solid-state, temperature-dependent reaction between squaric acid and 4,4'-bipyridine has been probed in situ with X-ray absorption spectroscopy. The electronic and chemical sensitivity to the local atomic environment through chemical shifts in the near-edge X-ray absorption fine structure (NEXAFS) revealed proton transfer from the acid to the bipyridine base through the change in nitrogen protonation state in the high-temperature form. Direct detection of proton transfer coupled with structural analysis elucidates the nature of the solid-state process, with intermolecular proton transfer occurring along an acid-base chain followed by a domino effect to the subsequent acid-base chains, leading to the rapid migration along the length of the crystal. NEXAFS thereby conveys the ability to monitor the nature of solid-state chemical reactions in situ, without the need for a priori information or long-range order. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Is the energy density of the ground state of the sine-Gordon model unbounded from below for β2 > 8π?

International Nuclear Information System (INIS)

Faber, M; Ivanov, A N

2003-01-01

We discuss Coleman's theorem concerning the energy density of the ground state of the sine-Gordon model proved in Coleman S (1975 Phys. Rev. D 11 2088). According to this theorem the energy density of the ground state of the sine-Gordon model should be unbounded from below for coupling constants β 2 > 8π. The consequence of this theorem would be the non-existence of the quantum ground state of the sine-Gordon model for β 2 > 8π. We show that the energy density of the ground state in the sine-Gordon model is bounded from below even for β 2 > 8π. This result is discussed in relation to Coleman's theorem (Coleman S 1973 Commun. Math. Phys. 31 259), particle mass spectra and soliton-soliton scattering in the sine-Gordon model

Rabi Oscillations between Ground and Rydberg States with Dipole-Dipole Atomic Interactions

International Nuclear Information System (INIS)

Johnson, T. A.; Urban, E.; Henage, T.; Isenhower, L.; Yavuz, D. D.; Walker, T. G.; Saffman, M.

2008-01-01

We demonstrate Rabi oscillations of small numbers of 87 Rb atoms between ground and Rydberg states with n≤43. Coherent population oscillations are observed for single atoms, while the presence of two or more atoms decoheres the oscillations. We show that these observations are consistent with van der Waals interactions of Rydberg atoms

Stone-ground wood pulp-reinforced polypropylene composites: Water uptake and thermal properties

Directory of Open Access Journals (Sweden)

Joan Pere López

2012-11-01

Full Text Available Two of the drawbacks of using natural-based composites in industrial applications are thermal instability and water uptake capacity. In this work, mechanical wood pulp was used to reinforce polypropylene at a level of 20 to 50 wt. %. Composites were mixed by means of a Brabender internal mixer for both non-coupled and coupled formulations. Differential scanning calorimetry (DSC and thermogravimetric analysis (TGA were used to determine the thermal properties of the composites. The water uptake behavior was evaluated by immersion of the composites in water until an equilibrium state was reached. Results of water absorption tests revealed that the amount of water absorption was clearly dependent upon the fiber content. The coupled composites showed lower water absorption compared to the uncoupled composites. The incorporation of mechanical wood pulp into the polypropylene matrix produced a clear nucleating effect by increasing the crystallinity degree of the polymer and also increasing the temperature of polymer degradation. The maximum degradation temperature for stone ground wood pulp–reinforced composites was in the range of 330 to 345 ºC.

Investigation of electronic states of infinite-layer SrFeO{sub 2} epitaxial thin films by X-ray photoemission and absorption spectroscopies

Energy Technology Data Exchange (ETDEWEB)

Chikamatsu, Akira, E-mail: chikamatsu@chem.s.u-tokyo.ac.jp [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Matsuyama, Toshiya [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Hirose, Yasushi [Department of Chemistry, The University of Tokyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), Kawasaki 213-0012 (Japan); Kumigashira, Hiroshi; Oshima, Masaharu [Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656 (Japan); Hasegawa, Tetsuya [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), Kawasaki 213-0012 (Japan)

2012-01-15

Highlights: Black-Right-Pointing-Pointer Electronic states of infinite-layer SrFeO{sub 2} films have been experimentally observed. Black-Right-Pointing-Pointer Fe 3d states have higher densities of states in the valence-band region. Black-Right-Pointing-Pointer Three peaks derived from Fe 3d states were observed in the conduction-band region. Black-Right-Pointing-Pointer Indirect bandgap value was determined to be 1.3 eV. - Abstract: We investigated the electronic states of a single-crystal SrFeO{sub 2} epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p-3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3-5 eV and 5-8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d{sub xy}, 3d{sub xz} + 3d{sub yz}, and 3d{sub x}{sup 2}{sub -y}{sup 2}. In addition, the indirect bandgap value of the SrFeO{sub 2} film was determined to be 1.3 eV by transmission and absorption spectroscopies.

Ground beetles (Coleoptera, Carabidae) of the Hanford Nuclear Site in south-central Washington State.

Science.gov (United States)

Looney, Chris; Zack, Richard S; Labonte, James R

2014-01-01

Carabidae) collected from the Hanford Nuclear Reservation and Hanford National Monument (together the Hanford Site), which is located in south-central Washington State. The Site is a relatively undisturbed relict of the shrub-steppe habitat present throughout much of the western Columbia Basin before the westward expansion of the United States. Species, localities, months of capture, and capture method are reported for field work conducted between 1994 and 2002. Most species were collected using pitfall traps, although other capture methods were employed. Trapping results indicate the Hanford Site supports a diverse ground beetle community, with over 90% of the 92 species captured native to North America. Four species collected during the study period are newly recorded for Washington State: Bembidion diligens Casey, Calosoma obsoletum Say, Pseudaptinus rufulus (LeConte), and Stenolophus lineola (Fabricius). Based on these data, the Site maintains a diverse ground beetle fauna and, due to its size and diversity of habitats, is an important repository of shrub-steppe biodiversity.

Quantum electrodynamics at strong electric fields. The ground state Lamb shift in hydrogenlike uranium

Energy Technology Data Exchange (ETDEWEB)

Gumberidze, A.; Stoehlker, T. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany)]|[Frankfurt Univ. (Germany). Inst. fuer Kernphysik; Banas, D. [Pedagogical Univ., Kielce (PL). Inst. of Phys.] [and others

2005-05-01

X-ray spectra following radiative recombination of free electrons with bare uranium ions (U{sup 92+}) were measured at the electron cooler of the ESR storage ring. The most intense lines observed in the spectra can be attributed to the characteristic Lyman ground-state transitions and to the recombination of free electrons into the K-shell of the ions. Our experiment was carried out by utilizing the deceleration technique which leads to a considerable reduction of the uncertainties associated with Doppler corrections. This, in combination with the 0 observation geometry, allowed us to determine the ground-state Lamb shift in hydrogen-like uranium (U{sup 91+}) from the observed X-ray lines with an accuracy of 1%. The present result is about 3 times more precise than the most accurate value available up to now and provides the most stringent test of bound-state quantum electrodynamics for one-electron systems in the strong-field regime. (orig.)

Highly macroscopically degenerated single-point ground states as source of specific heat capacity anomalies in magnetic frustrated systems

Science.gov (United States)

Jurčišinová, E.; Jurčišin, M.

2018-04-01

Anomalies of the specific heat capacity are investigated in the framework of the exactly solvable antiferromagnetic spin- 1 / 2 Ising model in the external magnetic field on the geometrically frustrated tetrahedron recursive lattice. It is shown that the Schottky-type anomaly in the behavior of the specific heat capacity is related to the existence of unique highly macroscopically degenerated single-point ground states which are formed on the borders between neighboring plateau-like ground states. It is also shown that the very existence of these single-point ground states with large residual entropies predicts the appearance of another anomaly in the behavior of the specific heat capacity for low temperatures, namely, the field-induced double-peak structure, which exists, and should be observed experimentally, along with the Schottky-type anomaly in various frustrated magnetic system.

Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum

International Nuclear Information System (INIS)

Martin, Richard L.; Kress, Joel D.; Campbell, I. H.; Smith, D. L.

2000-01-01

We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to investigate the excited state electronic properties of molecular tris-(8-hydroxyquinolate)-aluminum, Alq. The calculated molecular results are compared with measurements on dense solid-state films of Alq. We specifically consider: the optical absorption spectrum near the fundamental absorption threshold, the ionization potential, the single-particle energy gap, the static dielectric constant, and the electric-field dependence of the electron mobility. We find that the molecular calculations can describe the optical absorption spectrum near the fundamental absorption threshold without significant corrections for solid-state effects. The energies of the triplet excited states are computed and the lowest triplet is found to lie 0.64 eV below the lowest excited singlet state. In contrast, large dielectric corrections must be included for the molecular calculations to describe the ionization potential and single-particle energy gap. When these dielectric corrections are made, using the calculated molecular polarizability, which accurately gives the measured static dielectric constant, both the ionization potential and single-particle energy gap are well described. The calculated molecular dipole moment can be used to interpret the electric-field dependence of the electron mobility. The solid-state properties, determined from the molecular calculations, are then used in a device model to describe the measured current-voltage characteristics in Alq diodes. (c) 2000 The American Physical Society

First-principles determination of the ground-state structure of Mg(BH4)(2)

DEFF Research Database (Denmark)

Caputo, R.; Tekin, Adem; Sikora, W.

2009-01-01

The ground-state structure of magnesium tetrahydroborate, Mg(BH4)(2), is still under debate. The experimentally and theoretically proposed structures mismatch, and even among the computationally determined structures a disagreement still exists. The main debated question is related to the lattice...

Centrifugal stretching along the ground state band of 168Hf

International Nuclear Information System (INIS)

Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.

2009-01-01

The lifetimes of the J π =4 + , 6 + , 8 + , and 10 + levels along the ground state band in 168 Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in 168 Hf were populated using the 124 Sn( 48 Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus 168 Hf. The data agree with the predictions from the geometrical confined β-soft (CBS) rotor model that involves centrifugal stretching in a soft potential

Specific absorption rate analysis of broadband mobile antenna with negative index metamaterial

Science.gov (United States)

Alam, Touhidul; Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2016-03-01

This paper presents a negative index metamaterial-inspired printed mobile wireless antenna that can support most mobile applications such as GSM, UMTS, Bluetooth and WLAN frequency bands. The antenna consists of a semi-circular patch, a 50Ω microstrip feed line and metamaterial ground plane. The antenna occupies a very small space of 37 × 47 × 0.508 mm3, making it suitable for mobile wireless application. The perceptible novelty shown in this proposed antenna is that reduction of specific absorption rate using the negative index metamaterial ground plane. The proposed antenna reduced 72.11 and 75.53 % of specific absorption rate at 1.8 and 2.4 GHz, respectively.

Field Biogeochemical Measurements in Support of Remote Sensing Signatures and Characterization of Permafrost Terrain: Integrated Technologies for Delineating Permafrost and Ground-State Conditions

Science.gov (United States)

2015-03-01

Characterization of Permafrost Terrain Integrated Technologies for Delineating Permafrost and Ground-State Conditions En gi ne er R es ea rc h an d...Signatures and Characterization of Permafrost Terrain Integrated Technologies for Delineating Permafrost and Ground-State Conditions Robyn A. Barbato...Center-Directed Research Project, “Integrated Technologies for Delineating Permafrost and Ground-State Conditions” ERDC TR-15-1 ii Abstract This

Ground-based eye-safe networkable micro-pulse differential absorption and high spectral resolution lidar for water vapor and aerosol profiling in the lower troposphere

Science.gov (United States)

Repasky, K. S.; Spuler, S.; Hayman, M. M.; Bunn, C. E.

2017-12-01

Atmospheric water vapor is a greenhouse gas that is known to be a significant driver of weather and climate. Several National Research Council (NRC) reports have highlighted the need for improved water vapor measurements that can capture its spatial and temporal variability as a means to improve weather predictions. Researchers at Montana State University (MSU) and the National Center for Atmospheric Research (NCAR) have developed an eye-safe diode laser based micro-pulse differential absorption lidar (MP-DIAL) for water vapor profiling in the lower troposphere. The MP-DIAL is capable of long term unattended operation and is capable of monitoring water vapor in the lower troposphere in most weather conditions. Two MP-DIAL instruments are currently operational and have been deployed at the Front Range Air Pollution and Photochemistry Experiment (FRAPPE), the Plains elevated Convection at Night (PECAN) experiment, the Perdigão experiment, and the Land Atmosphere Feedback Experiment (LAFE). For each of these field experiments, the MP-DIAL was run unattended and provided near-continuous water vapor profiles, including periods of bright daytime clouds, from 300 m above the ground level to 4 km (or the cloud base) with 150 m vertical resolution and 5 minute temporal resolution. Three additional MP-DIAL instruments are currently under construction and will result in a network of five eye-safe MP-DIAL instruments for ground based weather and climate research experiments. Taking advantage of the broad spectral coverage and modularity or the diode based architecture, a high spectral resolution lidar (HSRL) measurement capabilities was added to the second MP-DIAL instrument. The HSRL capabilities will be operational during the deployment at the LAFE field experiment. The instrument architecture will be presented along with examples of data collected during recent field experiments.

Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state

KAUST Repository

Sun, Zhe; Huang, Kuo-Wei; Wu, Jishan

2011-01-01

A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.

Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state

KAUST Repository

Sun, Zhe

2011-08-10

A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.

Direct Structural and Chemical Characterization of the Photolytic Intermediates of Methylcobalamin Using Time-Resolved X-ray Absorption Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Subramanian, Ganesh; Zhang, Xiaoyi; Kodis, Gerdenis; Kong, Qingyu; Liu, Cunming; Chizmeshya, Andrew; Weierstall, Uwe; Spence, John

2018-04-05

Cobalt−carbon bond cleavage is crucial to most natural and synthetic applications of the cobalamin class of compounds, and here we present the first direct electronic and geometric structural characteristics of intermediates formed following photoexcitation of methylcobalamin (MeCbl) using time-resolved X-ray absorption spectroscopy (XAS). We catch transients corresponding to two intermediates, in the hundreds of picoseconds and a few microseconds. Highlights of the picosecond intermediate, which is reduced in comparison to the ground state, are elongation of the upper axial Co−C bond and relaxation of the corrin ring. This is not so with the recombining photocleaved products captured at a few microseconds, where the Co−C bond almost (yet not entirely) reverts to its ground state configuration and a substantially elongated lower axial Co−NIm bond is observed. The reduced cobalt site here confirms formation of methyl radical as the photoproduct.

Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico

Energy Technology Data Exchange (ETDEWEB)

Villalba, L. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Colmenero Sujo, L. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Instituto Tecnologico de Chihuahua II, Ave. de las Industrias 11101, Chihuahua, Chih. (Mexico); Montero Cabrera, M.E. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico)]. E-mail: elena.montero@cimav.edu.mx; Cano Jimenez, A. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Renteria Villalobos, M. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Delgado Mendoza, C.J. [Facultad de Ciencias Quimicas, Universidad Autonoma de Chihuahua, Ciudad Universitaria S/N, Chihuahua, Chih. (Mexico); Jurado Tenorio, L.A. [Facultad de Ciencias Quimicas, Universidad Autonoma de Chihuahua, Ciudad Universitaria S/N, Chihuahua, Chih. (Mexico); Davila Rangel, I. [Centro Regional de Estudios Nucleares, Universidad Autonoma de Zacatecas, Cipres 20, Zacatecas, Zac. (Mexico); Herrera Peraza, E.F. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico)

2005-07-01

This paper reports {sup 222}Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited {sup 222}Rn concentrations exceeding 11 Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of {sup 222}Rn found may be entirely attributed to the nature of aquifer rocks.

Transitions in midwestern ground water law

International Nuclear Information System (INIS)

Bowman, J.A.; Clark, G.R.

1989-01-01

The evolution of ground-water law in eight states in the Midwest (Illinois, Indiana, Iowa, Michigan, Minnesota, Missouri, Ohio, and Wisconsin) is examined, and a review of transitions in ground-water doctrines is presented. Two underlying themes in changing ground-water management are communicated. First, ground-water law is evolving from private property rules of capture based on the absolute ownership doctrines to rules requiring conservation and sharing of ground water as a public resource. Second, in both courts and state legislatures, a proactive role of ground-water management is emerging, again, with an emphasis on sharing. Both of these trends are apparent in the Midwest. In the last decade midwestern states have (1) seen significant shifts in court decisions on ground-water use with greater recognition of the reciprocal or mutually dependent nature of ground-water rights, and (2) seen increased legislative development of comprehensive ground-water management statutes that emphasize the reciprocal liabilities of ground-water use. These trends are examined and ground-water management programs discussed for eight states in the Midwest

Tuning the hybridization and magnetic ground state of electron and hole doped CeOs2Al10 : An x-ray spectroscopy study

Science.gov (United States)

Chen, Kai; Sundermann, Martin; Strigari, Fabio; Kawabata, Jo; Takabatake, Toshiro; Tanaka, Arata; Bencok, Peter; Choueikani, Fadi; Severing, Andrea

2018-04-01

Here we present linear and circular polarized soft x-ray absorption spectroscopy (XAS) data at the Ce M4 ,5 edges of the electron (Ir) and hole-doped (Re) Kondo semiconductor CeOs2Al10 . Both substitutions have a strong impact on the unusual high Néel temperature TN=28.5 K, and also the direction of the ordered moment in case of Ir. The substitution dependence of the linear dichroism is weak thus validating the crystal-field description of CeOs2Al10 being representative for the Re and Ir substituted compounds. The impact of electron and hole doping on the hybridization between conduction and 4 f electrons is related to the amount of f0 in the ground state and reduction of x-ray magnetic circular dichroism. A relationship of c f -hybridization strength and enhanced TN is discussed. The direction and doping dependence of the circular dichroism strongly supports the idea of strong Kondo screening along the crystallographic a direction.

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

Science.gov (United States)

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.