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.)

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.

Electronic structure and nature of the ground state of the mixed-valence binuclear tetra(mu-1,8-naphthyridine-N,N')-bis(halogenonickel) tetraphenylborate complexes: experimental and DFT characterization.

Science.gov (United States)

Bencini, Alessandro; Berti, Elisabetta; Caneschi, Andrea; Gatteschi, Dante; Giannasi, Elisa; Invernizzi, Ivana

2002-08-16

The ground state electronic structure of the mixed-valence systems [Ni(2)(napy)(4)X(2)](BPh(4)) (napy=1,8-naphthyridine; X=Cl, Br, I) was studied with combined experimental (X-ray diffraction, temperature dependence of the magnetic susceptibility, and high-field EPR spectroscopy) and theoretical (DFT) methods. The zero-field splitting (zfs) ground S=3/2 spin state is axial with /D/ approximately 3 cm(-1). The iodide derivative was found to be isostructural with the previously reported bromide complex, but not isomorphous. The compound crystallizes in the monoclinic system, space group P2(1)/n, with a=17.240(5), b=26.200(5), c=11.340(5) A, beta=101.320(5) degrees. DFT calculations were performed on the S=3/2 state to characterize the ground state potential energy surface as a function of the nuclear displacements. The molecules can thus be classified as Class III mixed-valence compounds with a computed delocalization parameter, B=3716, 3583, and 3261 cm(-1) for the Cl, Br, and I derivatives, respectively.

High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.

Science.gov (United States)

Mok, Daniel K W; Chau, Foo-Tim; Lee, Edmond P F; Dyke, John M

2010-02-01

CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X(1)A' and A(1)A'' states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug-cc-pV5Z quality were employed for Ge. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HGeCl. Based on the currently, most systematic CCSD(T) calculations performed in this study, the best theoretical geometrical parameters of the X(1)A' state are r(e)(HGe) = 1.580 +/- 0.001 A, theta(e) = 93.88 +/- 0.01 degrees and r(e)(GeCl) = 2.170 +/- 0.001 A. In addition, Franck-Condon factors including allowance for anharmonicity and Duschinsky rotation between these two states of HGeCl and DGeCl were calculated employing CCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate A(1)A'' --> X(1)A' SVL emission spectra of HGeCl and DGeCl. The iterative Franck-Condon analysis (IFCA) procedure was carried out to determine the equilibrium geometrical parameters of the A(1)A'' state of HGeCl by matching the simulated, and available experimental SVL emission spectra of HGeCl and DGeCl of Tackett et al., J Chem Phys 2006, 124, 124320, using the available, estimated experimental equilibrium (r(e)(z)) structure for the X(1)A' state, while varying the equilibrium geometrical parameters of the A(1)A'' state systematically. Employing the derived IFCA geometry of r(e)(HGe) = 1.590 A, r(e)(GeCl) = 2.155 A and theta(e)(HGeCl) = 112.7 degrees for the A(1)A'' state of HGeCl in the spectral simulation, the simulated absorption and SVL emission spectra of HGeCl and DGeCl agree very well with the available experimental LIF and SVL emission spectra, respectively. Copyright 2009 Wiley Periodicals, Inc.

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

On the Origin of Charge Order in RuCl3

Science.gov (United States)

Berlijn, Tom

RuCl3 has been proposed to be a spin-orbit assisted Mott insulator close to the Kitaev-spin-liquid ground state, an exotic state of matter that could protect information in quantum computers. Recent STM experiments [M. Ziatdinov et al, Nature Communications (in press)] however, show the presence of a puzzling short-range charge order in this quasi two dimensional material. Understanding the nature of this charge order may provide a pathway towards tuning RuCl3 into the Kitaev-spin-liquid ground state. Based on first principles calculations I investigate the possibility that the observed charge order is caused by a combination of short-range magnetic correlations and strong spin-orbit coupling. From a general perspective such a mechanism could offer the exciting possibility of probing local magnetic correlations with standard STM. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Scanning tunneling microscopy study of the possible topological surface states in BiTeCl

International Nuclear Information System (INIS)

Yan, Y J; Ren, M Q; Liu, X; Huang, Z C; Jiang, J; Fan, Q; Miao, J; Xie, B P; Zhang, T; Feng, D L; Xiang, F; Wang, X

2015-01-01

Recently, the non-centrosymmetric bismuth tellurohalides such as BiTeCl are being studied as possible candidates for topological insulators. While some photoemission studies showed that BiTeCl is an inversion asymmetric topological insulator, others showed that it is a normal semiconductor with Rashba splitting. Meanwhile, first-principle calculations have failed to confirm the existence of topological surface states in BiTeCl so far. Therefore, the topological nature of BiTeCl requires further investigation. Here we report a low-temperature scanning tunneling microscopy study on the surface states of BiTeCl single crystals. On the tellurium (Te) -terminated surfaces with relatively low defect density, evidence for topological surface states is observed in the quasi-particle interference patterns, both in the anisotropy of the scattering vectors and the fast decay of the interference near the step edges. Meanwhile, on the samples with much higher defect densities, we observed surface states that behave differently. Our results may help to resolve the current controversy on the topological nature of BiTeCl. (paper)

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.

Evidence for a Field-Induced Quantum Spin Liquid in α-RuCl_{3}.

Science.gov (United States)

Baek, S-H; Do, S-H; Choi, K-Y; Kwon, Y S; Wolter, A U B; Nishimoto, S; van den Brink, Jeroen; Büchner, B

2017-07-21

We report a ^{35}Cl nuclear magnetic resonance study in the honeycomb lattice α-RuCl_{3}, a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that α-RuCl_{3} exhibits a magnetic-field-induced QSL. For fields larger than ∼10  T, a spin gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly with an increasing magnetic field, reaching ∼50  K at 15 T, and is nearly isotropic with respect to the field direction. The unusual rapid increase of the spin gap with increasing field and its isotropic nature are incompatible with conventional magnetic ordering and, in particular, exclude that the ground state is a fully polarized ferromagnet. The presence of such a field-induced gapped QSL phase has indeed been predicted in the Kitaev model.

Evidence for a Field-Induced Quantum Spin Liquid in α -RuCl3

Science.gov (United States)

Baek, S.-H.; Do, S.-H.; Choi, K.-Y.; Kwon, Y. S.; Wolter, A. U. B.; Nishimoto, S.; van den Brink, Jeroen; Büchner, B.

2017-07-01

We report a 35Cl nuclear magnetic resonance study in the honeycomb lattice α -RuCl3 , a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that α -RuCl3 exhibits a magnetic-field-induced QSL. For fields larger than ˜10 T , a spin gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly with an increasing magnetic field, reaching ˜50 K at 15 T, and is nearly isotropic with respect to the field direction. The unusual rapid increase of the spin gap with increasing field and its isotropic nature are incompatible with conventional magnetic ordering and, in particular, exclude that the ground state is a fully polarized ferromagnet. The presence of such a field-induced gapped QSL phase has indeed been predicted in the Kitaev model.

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3

Science.gov (United States)

Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

2016-12-01

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ~0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

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

Evidence for a Field-induced Quantum Spin Liquid in $\\alpha$-RuCl$_3$

OpenAIRE

Baek, S. -H.; Do, S. -H.; Choi, K. -Y.; Kwon, Y. S.; Wolter, A. U. B.; Nishimoto, S.; Brink, Jeroen van den; Büchner, B.

2017-01-01

We report a $^{35}$Cl nuclear magnetic resonance study in the honeycomb lattice, $\\alpha$-RuCl$_3$, a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that $\\alpha$-RuCl$_3$ exhibits a magnetic field-induced QSL. For fields larger than $\\sim 10$ T a spin-gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly...

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...

Study of the Cl2 molecule by the variational cellular method

International Nuclear Information System (INIS)

Rosato, A.; Lima, M.A.P.

1984-01-01

A self-consistent calculation based on the Variational Cellular Method is performed on the Cl 2 molecule. The results obtained for the ground state potential curve and the first excited state, the dissociation energy, the molecular orbital energies and other related parameters are compared with other methods of calculations and with available data and the agreement is satisfatory. (Author) [pt

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...

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

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.

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.

Observation and investigation of the new proton-unbound nuclei {sup 30}Ar and {sup 29}Cl with in-flight decay spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Xu, Xiaodong

2016-06-30

Two-proton (2p) radioactivity is an exotic nuclear decay mode resulting in the simultaneous emission of two protons. The ground-state 2p radioactivity was discovered in the decay of {sup 45}Fe in 2002. Later, this novel decay mode was also found in the decays of {sup 48}Ni, {sup 54}Zn, and {sup 19}Mg. In order to study a promising 2p radioactivity candidate {sup 30}Ar, an experiment was performed at the Fragment Separator of GSI in Darmstadt (Germany). The in-flight decay technique, which is based on the tracking of the in-flight decay products by using the silicon strip detectors, was employed. Several calibration and alignment procedures were performed to achieve the best-possible accuracy of position and angle measurements. In order to determine the angular and half-life resolutions as well as the detection efficiency, the decays of the previously-known 2p emitter {sup 19}Mg were remeasured. The 2p radioactivity of {sup 19}Mg ground state and sequential emission of protons from several known excited states in {sup 19}Mg were confirmed. The deduced 2p decay energies are consistent with previous data. The evidence on a new excited state in {sup 19}Mg at 8.9{sup +0.8}{sub -0.7} MeV above the 2p threshold was found. It was tentatively suggested that this new {sup 19}Mg state decays by sequential emission of protons via two unknown 18Na resonances at 2.5{sup +0.7}{sub -0.3} MeV and 4.0{sup +1.5}{sub -0.6} MeV above the 1p threshold, respectively. Two previously-unknown proton-unbound nuclei {sup 30}Ar and {sup 29}Cl were identified by measuring the trajectories of their in-flight decay products {sup 28}S+p+p and {sup 28}S+p, respectively. The analysis of {sup 28}S-proton angular correlations provided information on the decay energies and structure of the observed states in {sup 30}Ar and {sup 29}Cl. The assigned ground state and first excited state of {sup 29}Cl were found at 1.8{sup +0.1}{sub -0.1} MeV and 2.3{sup +0.1}{sub 0.1} MeV above the one-proton threshold

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.

Fabrication of magnetic biochar as a treatment medium for As(V) via pyrolysis of FeCl3-pretreated spent coffee ground

International Nuclear Information System (INIS)

Cho, Dong-Wan; Yoon, Kwangsuk; Kwon, Eilhann E.; Biswas, Jayanta Kumar; Song, Hocheol

2017-01-01

This study investigated the preparation of magnetic biochar from N 2 - and CO 2 -assisted pyrolysis of spent coffee ground (SCG) for use as an adsorption medium for As(V), and the effects of FeCl 3 pretreatment of SCG on the material properties and adsorption capability of the produced biochar. Pyrolysis of FeCl 3 -pretreated SCG in CO 2 atmosphere produced highly porous biochar with its surface area ∼70 times greater than that produced in N 2 condition. However, despite the small surface area, biochar produced in N 2 showed greater As(V) adsorption capability. X-ray diffraction and X-ray photoelectron spectrometer analyses identified Fe 3 C and Fe 3 O 4 as dominant mineral phases in N 2 and CO 2 conditions, with the former being much more adsorptive toward As(V). The overall results suggest functional biochar can be facilely fabricated by necessary pretreatment to expand the applicability of biochar for specific purposes. - Highlights: • Fabrication of biochar via pyrolysis of FeCl 3 pretreated spent coffee ground. • Mineral phases of Fe 3 O 4 in CO 2 environment and Fe 3 C in N 2 environment. • As(V) adsorption governed by Fe mineral phase rather than porosity.

Study of the structural and electronic properties of YC using DFT: The true ground state is a NiAs-like structure

International Nuclear Information System (INIS)

Abdel-Rahim, G P; Rodríguez M, J A; Moreno-Armenta, M G

2013-01-01

We study the structural and electronic properties of YC in volume using density functional theory (DFT) within the generalized gradient approximation (GGA), using the scheme of Wu-Cohen 2006 and Tran et al. 2007. Several crystal structures were considered: Nickel Arsenide (NiAs), Sodium Chloride (NaCl), Cesium Chloride (CsCl), and zincblende (ZB). A new fact that we present in this paper is the inclusion of the NiAs-like structure, which is the true ground state (GS) for YC. We calculated the density of states (DOS) and the band structure and found that YC is non-magnetic and its behavior is metallic-like. The lattice parameter alatt is 3.69 Å and the c/a = 1.47. Cohesion energy (Ecoh) is −12.90 eV, which is very close to Ecoh of the NaCl structure. Therefore, YC exists in these two structures. Our results with respect to alatt, bulk modulus (B), Ecoh, and the main features of the electronic properties are in good agreement with those found by other researchers. Other researchers found a transition from NaCl to CsCl, but we found a new transition from NiAs to CsCl, where the volume diminishes ∼10% and its transition pressure (PT ∼79 GPa) is very close to the 80 GPa of the former. The contraction can fracture the material if it is worked on near the transition. For pressures before and after the transition, YC maintains non-magnetic and metallic behaviors

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.)

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

Transition probabilities of 36Cl and 36Ar excited states in heavy ion reactions

International Nuclear Information System (INIS)

Costa, G.J.; Alexander, T.K.; Forster, J.S.; McDonald, A.B.; Towner, I.S.

The reactions 2 H( 35 Cl,pγ) and 2 H( 35 Cl,nγ) have been used to determine by the recoil-distance method, the lifetimes of levels in 36 Cl and 36 Ar respectively. Large discrepancies exist in the literature for some lifetimes of 36 Cl levels. Transition rates found for decay of the negative parity states in 36 Ar (4178 (3 - ), 4974 (2 - ) and 5171 (5 - ) keV), are compared whith the Maripuu-Hokken model and RPA and TDA predictions [fr

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

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

Spin dynamics in the high-field phase of quantum-critical S =1/2 TlCuCl sub 3

CERN Document Server

Rueegg, C; Furrer, A; Krämer, K; Güdel, H U; Vorderwisch, P; Mutka, H

2002-01-01

An external magnetic field suppresses the spin-energy gap in singlet ground state S=1/2 TlCuCl sub 3. The system becomes quantum-critical at H sub c approx 5.7 T, where the energy of the lowest Zeeman-split triplet excitation crosses the nonmagnetic ground state. Antiferromagnetic ordering is reported above H sub c , which underlines the three-dimensional nature of the observed quantum phase transition. The intrinsic parameters of S=1/2 TlCuCl sub 3 allow us to access the critical region microscopically by neutron scattering. A substantial study of the spin dynamics in the high-field phase of TlCuCl sub 3 at T=1.5 K up to H=12 T was performed for the first time. The results possibly indicate two dynamical regimes, which can be understood within characteristically renormalized triplet modes and a low-lying dynamics of potentially collective origin. (orig.)

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

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.)

Variables affecting the acceptability of radappertized ground beef products. Effects of food grade phosphates, NaCl, fat level, and grinding methods

International Nuclear Information System (INIS)

Cohen, J.S.; Shults, G.W.; Mason, V.C.; Wierbicki, E.

1977-01-01

A series of experiments was conducted to determine the effect of different variables on the quality of an irradiated ground beef product. Factors studied included: different food-grade phosphates; NaCl content; fat content; and size of grind. The influence of these variables on the cooking loss (moisture retention), shear press values and sensory scores was studied. The addition of phosphates and NaCl was desirable in controlling cooking losses. The most effective phosphate was tetrasodium pyrophosphate. The addition of NaCl decreased the shear press force required to penetrate the beef patty, i.e., it tenderized the product. Phosphate addition did not affect the shear press force. Increased fat content increased the cooking losses, but did not affect the shear press force. Irradiation with sterilizing doses had a marked effect on decreasing the shear press force

Study of the reaction 35Cl(p,γγ)36Ar at the proton energy Esub(p) = 533 keV

International Nuclear Information System (INIS)

Grosswendt, B.

1972-01-01

Triple correlation experiments were carried out on the 35 Cl(p,γγ) 36 Ar reaction at the proton energy of Esub(p) = 533 keV for studies of the 9.025 MeV state in the 36 Ar nucleus. The analysis of the gamma cascades between the 36 Ar states at 9.025 MeV, 1.97 MeV and the ground state resulted in the spin assignment of J 1 =2 + for the proton capture level. Comparison of the 36 Ar level scheme with states in the isobar 36 Cl nucleus indicated that the 2 + state in 36 Ar as measured in this study may be the isobar state analogous with 2 + level at 1.949 MeV in the 36 Cl spectrum. (orig./RF) [de

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.

Proximate Kitaev quantum spin liquid behavior in α-RuCl{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Nagler, Stephen [Quantum Condensed Matter Division, Oak Ridge National Laboratory (United States)

2016-07-01

The magnetic semiconductor α-RuCl{sub 3} is composed of very weakly coupled honeycomb layers of edge-sharing RuCl{sub 6} octahedra. The Ru{sup 3+} ion has 5d electrons in a low spin state, and the system is expected to have an effective J = 1/2 single ion ground state with an interacting spin Hamiltonian containing Kitaev-like terms. Inelastic neutron scattering on powders and single crystals has been used to determine the energy scale of the magnetic interactions and the overall form of the magnetic fluctuations. The results indicate that the Kitaev term is significant. Moreover, detailed measurements of the response show evidence for the fractionalized excitations that are characteristic of the Kitaev Quantum Spin-liquid.

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.

FEBEX bentonite colloid stability in ground water

Energy Technology Data Exchange (ETDEWEB)

Seher, H.; Schaefer, T.; Geckeis, H. [Inst. fuer Nukleare Entsorgung (INE), Forschungszentrum Karlsruhe, 76021 Karlsruhe (Germany)]. e-mail: holger.seher@ine.fzk .de; Fanghaenel, T. [Ruprecht-Karls-Univ. Heidelberg, Physikalisch-Chemisches In st., D-69120 Heidelberg (Germany)

2007-06-15

Coagulation experiments are accomplished to identify the geochemical conditions for the stability of Febex bentonite colloids in granite ground water. The experiments are carried out by varying pH, ionic strength and type of electrolyte. The dynamic light scattering technique (photon correlation spectroscopy) is used to measure the size evolution of the colloids with time. Agglomeration rates are higher in MgCl{sub 2} and CaCl{sub 2} than in NaCl solution. Relative agglomeration rates follow approximately the Schulze-Hardy rule. Increasing agglomeration rates at pH>8 are observed in experiments with MgCl{sub 2} and CaCl{sub 2} which are, however, caused by coprecipitation phenomena. Bentonite colloid stability fields derived from the colloid agglomeration experiments predict low colloid stabilization in granite ground water taken from Aespoe, Sweden, and relatively high colloid stability in Grimsel ground water (Switzerland)

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

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

Raman spectroscopic study of the oxidation state of Eu in molten LiCl-KCl

Energy Technology Data Exchange (ETDEWEB)

Park, Seung; Yun, Jong-Il [KAIST, Daejeon(Korea, Republic of)

2016-10-15

Spectroscopy can provide high reliability for the quantitative analysis of such system. The molar absorptivity of Eu(II) at 325 nm is reported as about 1645 M{sup -1}cm{sup -1}, which is too high to apply to higher concentration. A high-temperature Raman spectroscopy has been set and employed for analyzing the molecular structure and coordination complex and investigating the oxidation state of europium in molten LiCl-KCl. Europium can be present in divalent state while many other lanthanides exist in trivalent state. The thermodynamic properties of europium ions have been studied using electrochemical methods, spectroscopic methods, and EPR technique. Although there has been discrepancy of the reduced amount of europium in previous works, the majority of Eu(III) is thought to be reduced to Eu(II) in molten LiCl-KCl spontaneously at relatively low concentration (< 7.5 × 10{sup -4} M). Raman spectroscopy was employed to investigate the oxidation state of EuClx in LiCl-KCl at 500 .deg. C. The Raman scattering results suggest the majority of trivalent europium is reduced to divalent state with the composition change by vaporization. The Raman bands show highly asymmetric structure, quite different from regular octahedral structure.

Activation measurements for thermal neutrons. Part D. 36Cl measurements in the United States

International Nuclear Information System (INIS)

Straume, Tore; Men, Ping; Marchetti, Alfredo A.; Egbert, Stephen D.; Roberts, James A.; Fujita, Shoichiro; Shizuma, Kiyoshi; Hoshi, Masaharu

2005-01-01

A large number of measurements were performed in the United States of 36 Cl in both granite and concrete samples obtained from various locations and distances in Hiroshima and Nagasaki. These measurements employed accelerator mass spectrometry (AMS) to quantify the number of atoms of 36 Cl per atom of total Cl in the sample. Results of these measurements are presented in this section and discussed in the context of the DS02 dosimetry reevaluation effort for Hiroshima and Nagasaki atomic-bomb survivors. (J.P.N.)

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.

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

Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

KAUST Repository

Wang, Hao; Eyert, Volker; Schwingenschlö gl, Udo

2011-01-01

for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a

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.

Magnetic excitations and exchange interactions in the spin-gap system TlCuCl sub 3

CERN Document Server

Oosawa, A; Kato, T; Kakurai, K; Müller, M; Mikeska, H J

2002-01-01

The magnetic excitations from the gapped ground state in TlCuCl sub 3 have been investigated by means of inelastic neutron scattering experiments. The excitation data were collected along four different directions in the a sup * -c sup * plane. A well-defined single magnetic excitation mode was observed. The lowest excitation occurs at Q=(h,0,l) with integer h and odd l, as observed in KCuCl sub 3. The dispersion relations were analyzed by the cluster-series expansion up to the sixth order, so that the individual exchange interactions were evaluated. It was demonstrated that TlCuCl sub 3 is a strongly coupled spin-dimer system. (orig.)

Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

Science.gov (United States)

Hara, Akito; Awano, Teruyoshi

2017-06-01

Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

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;

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.)

Search for the 36Cl isotope in natural samples by cyclotron or tandem accelerators

International Nuclear Information System (INIS)

Brissaud, I.; Kalifa, J.; Laurnet, H.

1981-01-01

Because of the Half-life of 36 Cl (305.000 years), the measurement of the concentration of 36 Cl/Cl in natural samples is essential to the dating of very old ground waters. Thus, this measurement can provide an unique tool in fundamental research (such as knowledge of slow ground water movements) or in applied research (such as the evaluation of fossil water natural resources... etc...). We are more especially involved in age determination of groundwaters from confined aquifers in regions with presently arid or semi-arid climates where deep aquifers were recharged during post pluvial episodes. Accelerators as mass spectrometers have been used for approximately three years for the detection of different isotopes and especially 36 Cl. As a first step our group has tried to evaluate the possibilities of different accelerators by measuring the concentration 36 Cl/Cl of different samples prepared artificially. Then, we have begun to measure the 36 Cl presence in Sahara ground water samples

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.

Energetic Diagrams and Structural Properties of Monohaloacetylenes HC≡CX (X = F, Cl, Br).

Science.gov (United States)

Khiri, D; Hochlaf, M; Chambaud, G

2016-08-04

Highly correlated electronic wave functions within the Multi Reference Configuration Interaction (MRCI) approach are used to study the stability and the formation processes of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F, Cl, Br) in their electronic ground state. These tetra-atomics can be formed through the reaction of triatomic fragments C2F, C2Cl, and C2Br with a hydrogen atom or of C2H with halogen atoms via barrierless reactions, whereas the reactions between the diatomics [C2 + HX] need to overcome barriers of 1.70, 0.89, and 0.58 eV for X = F, Cl, and Br. It is found that the linear HCCX isomers, in singlet symmetry, are more stable than the singlet C2HX iso-forms by 1.995, 2.083, and 1.958 eV for X = F, Cl, and Br. The very small isomerization barriers from iso to linear forms are calculated 0.067, 0.044, and 0.100 eV for F, Cl, and Br systems. The dissociation energies of the HCCX systems (without ZPE corrections), resulting from the breaking of the CX bond, are calculated to be 5.647, 4.691, and 4.129 eV for X = F, Cl, Br, respectively. At the equilibrium geometry of the X(1)Σ(+) state of HCCX, the vertical excitation energies in singlet and triplet symmetries are all larger than the respective dissociation energies. Stable excited states are found only as (3)A', (3)A″, and (1)A″ monohalovinylidene structures.

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.)

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

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.

Molecular structures and excited states of CpM(CO)(2) (Cp = eta(5)-C(5)H(5); M = Rh, Ir) and [Cl(2)Rh(CO)(2)](-). Theoretical evidence for a competitive charge transfer mechanism.

Science.gov (United States)

Hu, Zhenming; Boyd, Russell J; Nakatsuji, Hiroshi

2002-03-20

Molecular structures and excited states of CpM(CO)(2) (Cp = eta(5)-C(5)H(5); M = Rh, Ir) and [Cl(2)Rh(CO)(2)](-) complexes have been investigated using the B3LYP and the symmetry-adapted cluster (SAC)/SAC-configuration interaction (SAC-CI) theoretical methods. All the dicarbonyl complexes have singlet ground electronic states with large singlet-triplet separations. Thermal dissociations of CO from the parent dicarbonyls are energetically unfavorable. CO thermal dissociation is an activation process for [Cl(2)Rh(CO)(2)](-) while it is a repulsive potential for CpM(CO)(2). The natures of the main excited states of CpM(CO)(2) and [Cl(2)Rh(CO)(2)](-) are found to be quite different. For [Cl(2)Rh(CO)(2)](-), all the strong transitions are identified to be metal to ligand CO charge transfer (MLCT) excitations. A significant feature of the excited states of CpM(CO)(2) is that both MLCT excitation and a ligand Cp to metal and CO charge transfer excitation are strongly mixed in the higher energy states with the latter having the largest oscillator strength. A competitive charge transfer excited state has therefore been identified theoretically for CpRh(CO)(2) and CpIr(CO)(2). The wavelength dependence of the quantum efficiencies for the photoreactions of CpM(CO)(2) reported by Lees et al. can be explained by the existence of two different types of excited states. The origin of the low quantum efficiencies for the C-H/S-H bond activations of CpM(CO)(2) can be attributed to the smaller proportion of the MLCT excitation in the higher energy states.

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.

Regionalization of ground motion attenuation in the conterminous United States

International Nuclear Information System (INIS)

Chung, D.H.; Bernreuter, D.L.

1979-01-01

Attenuation results from geometric spreading and from absorption. The former is almost independent of crustal geology or physiographic region. The latter 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 25 to 50 km. Thus, in the near-field zone, the attenuation in the eastern United States will be similar to that in the western United States. Most of the differences in ground motion can be accounted for by differences in attenuation caused by differences in absorption. The other important factor is that for some Western earthquakes the fault breaks the earth's surface, resulting in larger ground motion. No Eastern earthquakes are known to have broken the earth's surface by faulting. 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. This factor is believed to be of much less significance than differences in absorption in explaining the differences in ground motion between the East and the West. 6 figures

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

Cathodoluminescence imaging and spectroscopy of excited states in InAs self-assembled quantum dots

International Nuclear Information System (INIS)

Khatsevich, S.; Rich, D.H.; Kim, Eui-Tae; Madhukar, A.

2005-01-01

We have examined state filling and thermal activation of carriers in buried InAs self-assembled quantum dots (SAQDs) with excitation-dependent cathodoluminescence (CL) imaging and spectroscopy. The InAs SAQDs were formed during molecular-beam epitaxial growth of InAs on undoped planar GaAs (001). The intensities of the ground- and excited-state transitions were analyzed as a function of temperature and excitation density to study the thermal activation and reemission of carriers. The thermal activation energies associated with the thermal quenching of the luminescence were measured for ground- and excited-state transitions of the SAQDs, as a function of excitation density. By comparing these activation energies with the ground- and excited-state transition energies, we have considered various processes that describe the reemission of carriers. Thermal quenching of the intensity of the QD ground- and first excited-state transitions at low excitations in the ∼230-300-K temperature range is attributed to dissociation of excitons from the QD states into the InAs wetting layer. At high excitations, much lower activation energies of the ground and excited states are obtained, suggesting that thermal reemission of single holes from QD states into the GaAs matrix is responsible for the observed temperature dependence of the QD luminescence in the ∼230-300-K temperature range. The dependence of the CL intensity of the ground-and first excited-state transition on excitation density was shown to be linear at all temperatures at low-excitation density. This result can be understood by considering that carriers escape and are recaptured as excitons or correlated electron-hole pairs. At sufficiently high excitations, state-filling and spatial smearing effects are observed together with a sublinear dependence of the CL intensity on excitation. Successive filling of the ground and excited states in adjacent groups of QDs that possess different size distributions is assumed to

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

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.

The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule

Directory of Open Access Journals (Sweden)

Jing Zhou

2016-03-01

Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.

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.

The equation of state of B2-type NaCl

International Nuclear Information System (INIS)

Ono, S

2010-01-01

The equation of state (EOS) of B2-type NaCl has been investigated to 270 GPa and 3000 K using the first-principles molecular dynamics method and high-pressure experiments in a diamond anvil cell. We used the high-pressure experimental data to determine the compressibility at room temperature, and used the generalized gradient approximation (GGA) and the projector augmented-wave method (PAW) in simulations to calculate the thermal pressure. A Vinet EOS fitted to the room temperature data yielded an isothermal bulk modulus of B T0 = 39.25 GPa and a pressure derivative of B T0 ' = 4.72. The high-temperature data from the first-principles calculations were fitted to the thermal pressure EOS. The resulting calculated parameters of the thermal pressure, αB T (V 0 ,T) and (δB T /δT) V , were 3.28 x 10 -3 (GPa/K) and 4.3 x10 -4 (GPa/K), respectively. A small volume dependence of the thermal pressure of B2-type NaCl was revealed from the analysis of our data. A significant temperature dependence of the calculated Grueneisen parameters was confirmed. This indicates that the conventional approach using the Mie-Grueneisen approximation is likely to have a significant uncertainty in determining the EOS for B2-type NaCl, and that an intrinsic anharmonicity should be considered to analyze the EOS.

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

TETRACHLORO ZINCATE (II) [H2pymo][ZnCl4

African Journals Online (AJOL)

assembly of a hexa-palladium bowl-shaped cluster, ... mimic the properties of conventional porous solids. A number of ... mg (2 mmol) of [H2pymo]Cl were ground ... Figure 2: The anion environment in the structure of [H2pymo]2[ZnCl4]. Figure ...

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.

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

The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS.

Science.gov (United States)

Zhang, Ruohan; Yu, Yuanqin; Steimle, Timothy C; Cheng, Lan

2017-02-14

The B 2 Σ - - X 2 Π 3/2 (0,0) bands of a cold molecular beam sample of gold monoxide, AuO, and gold monosulfide, AuS, have been recorded at high resolution both field free and in the presence of a static electric field. The observed electric field induced splittings and shifts were analyzed to produce permanent electric dipole moments, μ→ el , of 2.94±0.06 D and 2.22±0.05 D for the X 2 Π 3/2 (v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→ el values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→ el are compared to those computed at the coupled-cluster singles and doubles (CCSD) level augmented with a perturbative inclusion of triple excitations (CCSD(T)) level of theory.

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.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

Science.gov (United States)

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.

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

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.

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.

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....

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.

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

Fabrication of magnetic biochar as a treatment medium for As(V) via pyrolysis of FeCl3-pretreated spent coffee ground.

Science.gov (United States)

Cho, Dong-Wan; Yoon, Kwangsuk; Kwon, Eilhann E; Biswas, Jayanta Kumar; Song, Hocheol

2017-10-01

This study investigated the preparation of magnetic biochar from N 2 - and CO 2 -assisted pyrolysis of spent coffee ground (SCG) for use as an adsorption medium for As(V), and the effects of FeCl 3 pretreatment of SCG on the material properties and adsorption capability of the produced biochar. Pyrolysis of FeCl 3 -pretreated SCG in CO 2 atmosphere produced highly porous biochar with its surface area ∼70 times greater than that produced in N 2 condition. However, despite the small surface area, biochar produced in N 2 showed greater As(V) adsorption capability. X-ray diffraction and X-ray photoelectron spectrometer analyses identified Fe 3 C and Fe 3 O 4 as dominant mineral phases in N 2 and CO 2 conditions, with the former being much more adsorptive toward As(V). The overall results suggest functional biochar can be facilely fabricated by necessary pretreatment to expand the applicability of biochar for specific purposes. Copyright © 2017 Elsevier Ltd. All rights reserved.

LASER RADIATION CHARACTERISTICS (BRIEF COMMUNICATIONS): Conversion of KrCl and XeCl laser radiation to the visible spectral range by stimulated Raman scattering in lead vapor

Science.gov (United States)

Evtushenko, Gennadii S.; Mel'chenko, S. V.; Panchenko, Aleksei N.; Tarasenko, Viktor F.

1990-04-01

Conversion of KrCl and XeCl laser radiation by stimulated Raman scattering was achieved in lead vapor. The KrCl laser radiation was converted into three lines in the visible region at λ = 406, 590, and 723 nm by transitions from both the ground and first excited levels of the lead atom. The conversion efficiency of XeCl laser radiation of low spatial coherence was found to be limited by the activation of a competing nonlinear process.

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

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...

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

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.

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

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.

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.

A spin-frustrated trinuclear copper complex based on triaminoguanidine with an energetically well-separated degenerate ground state.

Science.gov (United States)

Spielberg, Eike T; Gilb, Aksana; Plaul, Daniel; Geibig, Daniel; Hornig, David; Schuch, Dirk; Buchholz, Axel; Ardavan, Arzhang; Plass, Winfried

2015-04-06

We present the synthesis and crystal structure of the trinuclear copper complex [Cu3(saltag)(bpy)3]ClO4·3DMF [H5saltag = tris(2-hydroxybenzylidene)triaminoguanidine; bpy = 2,2'-bipyridine]. The complex crystallizes in the trigonal space group R3̅, with all copper ions being crystallographically equivalent. Analysis of the temperature dependence of the magnetic susceptibility shows that the triaminoguanidine ligand mediates very strong antiferromagnetic interactions (JCuCu = -324 cm(-1)). Detailed analysis of the magnetic susceptibility and magnetization data as well as X-band electron spin resonance spectra, all recorded on both powdered samples and single crystals, show indications of neither antisymmetric exchange nor symmetry lowering, thus indicating only a very small splitting of the degenerate S = (1)/2 ground state. These findings are corroborated by density functional theory calculations, which explain both the strong isotropic and negligible antisymmetric exchange interactions.

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

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

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

Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

KAUST Repository

Wang, Hao

2011-03-01

We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.

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.

Explosive hydrogen brning of 35Cl

International Nuclear Information System (INIS)

Ilidas, C.; Goerres, J.; Ross, J.G.; Scheller, K.W.; Wiescher, M.; Azuma, R.E.; Roters, G.; Trautvetter, H.P.; Evans, H.C.

1994-01-01

Proton threshold states in 36 Ar have been studied via the reactions 35 Cl( 3 He,d) 36 Ar, 32 S( 6 Li,d) 36 Ar, 32 S(α,γ) 36 Ar, 35 Cl(p,γ) 36 Ar and 35 Cl(p,α) 32 S to investigate their influence on a possible SCl reaction cycle in explosive hydrogen burning. Three new states in 36 Ar have been observed in the ( 3 He,d) reaction at E x =8806, 8887 and 8923 keV. Deuteron angular distributions were measured for 14 states near the 35 Cl+p threshold and were analyzed with DWBA calculations. Values of transferred orbital angular momenta, spectroscopic factors and proton partial widths were determined. Gamma-ray spectra have been measured at ten (p,γ) resonances. Three new resonances were observed at E R =311, 416 and 627 keV, corresponding to 36 Ar states at E x =8806, 8909 and 9117 keV, respectively. Excitation and resonance energies, γ-ray branching ratios and resonance strengths are presented. The astrophysical implications of our results for explosive hydrogen burning of 35 Cl are discussed. (orig.)

Atomic-scale observation of structural and electronic orders in the layered compound ?-RuCl3

OpenAIRE

Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

2016-01-01

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, ?-RuCl3. Our local crystal...

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.

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

The effects of Zn doping on magnetic properties of Cu3Bi(SeO3)2O2Cl

Science.gov (United States)

Yang, Pei-Ying; Tseng, Wu-Jyun; Wu, Hung-Cheng; Kakarla, D. Chandrasekhar; Yang, Hung-Duen; Department of Physics, Natl Sun Yat Sen Univ Team

Recently, layered spin-frustrated Cu3Bi(SeO3)2 O2Cl has received considerable research attention due to its unusual magnetic properties. Two inequivalent Cu2 + ions form a pseudo-kagome lattice that invokes spin frustration and anisotropic magnetic properties. In this study, the influence of Zn doping on the complex magnetic properties has been explored. Polycrystalline (Cu1-xZnx) Bi(SeO3)2 O2Cl (0 x 0.5) samples were synthesized using solid-state reaction and characterized by X-ray diffraction and magnetic measurements. The Zn doping strongly modulates the magnetic ground state of the system. The antiferromagnetic transition temperature TN = 24 K and magnetic field-induced hysteresis observed for x = 0 at low field are systematically shifted to lower temperature and reduced with Zn doping. These results can illustrate the insight of the occurrence of field-induced spin-flip type multiferroics in Cu3Bi(SeO3)2 O2Cl.

Electromagnetically induced transparency and absorption due to optical and ground-state coherences in 6Li

International Nuclear Information System (INIS)

Fuchs, J; Duffy, G J; Rowlands, W J; Lezama, A; Hannaford, P; Akulshin, A M

2007-01-01

We present an experimental study of sub-natural width resonances in fluorescence from a collimated beam of 6 Li atoms excited on the D 1 and D 2 lines by a bichromatic laser field. We show that in addition to ground-state Zeeman coherence, coherent population oscillations between ground and excited states contribute to the sub-natural resonances. High-contrast resonances of electromagnetically induced transparency and electromagnetically induced absorption due to both effects, i.e., ground-state Zeeman coherence and coherent population oscillations, are observed

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.

Multiparticle states in the S = 1 chain system CsNiCl₃

DEFF Research Database (Denmark)

Kenzelmann, M.; Cowley, R.A.; Buyers, W.J.L.

2001-01-01

A continuum of magnetic states has been observed by neutron scattering from the spin-1 chain compound CsNiCl3 in its disordered gapped one-dimensional phase. Results using both triple-axis and time-of-flight spectrometers show that around the antiferromagnetic point Q(c) = pi, the continuum lies...

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

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

Determination of chemical states of sulphur 35 obtained from the 35Cl (n, p)35S

International Nuclear Information System (INIS)

Rossi Filho, S.

1980-01-01

The chemical states of sulphur-35 obtained from the 35 Cl(n,p) 35 S reaction by the irradiation of potassium chloride without any previous treatment and with previous heating under vacuum, were determined. The influence of irradiation time and temperature after irradiation was examined. Paper electrophoresis technique was employed for the determination of the chemical states. (Author) [pt

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.

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.

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...

Low Energy Spectrum of Proximate Kitaev Spin Liquid α -RuCl3 by Terahertz Spectroscopy

Science.gov (United States)

Little, Arielle; Wu, Liang; Kelley, Paige; Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Nagler, Stephen; Mandrus, David; Orenstein, Joseph

A Quantum Spin Liquid (QSL) is an ultra-quantum state of matter with no ordered ground state. Recently, a route to a QSL identified by Kitaev has received a great deal of attention. The compound α -RuCl3, in which Ru atoms form a honeycomb lattice, has been shown to possess Kitaev exchange interactions, although a smaller Heisenberg interaction exists and leads to a zig-zag antiferromagnetic state below 7 K. Because of proximity to the exactly-solvable Kitaev spin-liquid model, this material is considered a potential host for Majorana-like modes. In this work, we use time-domain terahertz (THz) Spectroscopy to probe the low-energy excitations of α -RuCl3. We observe the emergence of a sharp magnetic spin-wave absorption peak below the AFM ordering temperature at 7 K on top of a broad continuum that persists up to room temperature. Additionally we report the polarization dependence of the THz absorption, which reveals optical birefringence, indicating the presence of large monoclinic domains.

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

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.

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

The centrifugal sudden distorted wave method for chemical reactions: Application to Cl+HCl → ClH+Cl

International Nuclear Information System (INIS)

Amaee, B.; Connor, J.N.L.; Schatz, G.C.

1987-01-01

The authors describe a method for calculating cross sections for atom plus diatom reactive collisions based on the centrifugal sudden distorted wave (CSDW) approximation. This method is nearly exact at low energies where reactive cross sections are small. Representative CPU times are given for applications of CSDW method to the Cl + HCl → ClH + Cl reaction using CDC 7600, Cyber 176, Cyber 205, Cray XMP and Cray 2 computers. Calculations show that the product HCl molecule is highly rotationally excited, (receiving 40-50% of the available energy) and that the shape of the product rotational distribution is nearly independent of reagent rotational state. The authors also calculated product differential cross sections and find them to be backward peaked at low energies

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

Dissociation dynamics of anionic and excited neutral fragments of gaseous SiCl4 following Cl 2p and Si 2p core-level excitations

International Nuclear Information System (INIS)

Chen, J M; Lu, K T; Lee, J M; Chou, T L; Chen, H C; Chen, S A; Haw, S C; Chen, T H

2008-01-01

The state-selective dissociation dynamics for anionic and excited neutral fragments of gaseous SiCl 4 following Cl 2p and Si 2p core-level excitations were characterized by combining measurements of the photon-induced anionic dissociation, x-ray absorption and UV/visible dispersed fluorescence. The transitions of core electrons to high Rydberg states/doubly excited states in the vicinity of both Si 2p and Cl 2p ionization thresholds of gaseous SiCl 4 lead to a remarkably enhanced production of anionic, Si - and Cl - , fragments and excited neutral atomic, Si*, fragments. This enhancement via core-level excitation near the ionization threshold of gaseous SiCl 4 is explained in terms of the contributions from the Auger decay of doubly excited states, shake-modified resonant Auger decay, or/and post-collision interaction. These complementary results provide insight into the state-selective anionic and excited neutral fragmentation of gaseous molecules via core-level excitation.

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.

Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3

OpenAIRE

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; Brink, Jeroen van den; Hozoi, Liviu

2016-01-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d 5 honeycomb halide ?-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferro...

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.

Nonlinear magnetoelectric effect and magnetostriction in piezoelectric CsCuCl{sub 3} in paramagnetic and antiferromagnetic states

Energy Technology Data Exchange (ETDEWEB)

Kharkovskiy, A. I., E-mail: akharkovskiy@inbox.ru [International Laboratory of High Magnetic Fields and Low Temperatures, Gajowicka 95, 53-421 Wrocław (Poland); L.F. Vereshchagin Institute for High Pressure Physics RAS, 142190 Troitsk, Moscow (Russian Federation); Shaldin, Yu. V. [International Laboratory of High Magnetic Fields and Low Temperatures, Gajowicka 95, 53-421 Wrocław (Poland); Institute for Crystallography RAS, Lenin' s Avenue 59, 119333 Moscow (Russian Federation); Nizhankovskii, V. I. [International Laboratory of High Magnetic Fields and Low Temperatures, Gajowicka 95, 53-421 Wrocław (Poland)

2016-01-07

The direct nonlinear magnetoelectric (ME) effect and the magnetostriction of piezoelectric CsCuCl{sub 3} single crystals were comprehensively studied over a wide temperature range in stationary magnetic fields of up to 14 T. The direct nonlinear ME effect measurements were also performed in pulsed magnetic fields up to 31 T, at liquid helium temperature in the antiferromagnetic (AF) state for the crystallographic direction in which effect has the maximum value. The nonlinear ME effect was quadratic in the paramagnetic state for the whole range of magnetic fields. In the AF state the phase transition between different configurations of spins manifested itself as plateau-like peculiarity on the nonlinear ME effect. The nonlinear ME effect was saturated by the phase transition to the spin-saturated paramagnetic state. Two contributions to the nonlinear ME effects in CsCuCl{sub 3} were extracted from the experimental data: the intrinsic ME effect originated from the magnetoelectric interactions, and the extrinsic one, which resulted from a magnetostriction-induced piezoelectric effect.

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.

Pressure-dependent ground states and fermiology in β- ( BDA-TTP ) 2 M Cl4 ( M=Fe,Ga )

Science.gov (United States)

Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Akutsu, H.; Kikuchi, K.; Tokumoto, M.

2004-07-01

We have investigated pressure- and magnetic-field-dependent electrical transport properties in the charge transfer salts β-(BDA-TTP)2MCl4(M=Fe,Ga) , both of which show a metal-insulator (MI) transition around 120K at ambient pressure. The zero field temperature-pressure phase diagrams of the two compounds are quite similar; the MI transition temperature decreases with pressure, and superconductivity is observed in both the magnetic and non-magnetic compounds above ˜4.5kbar . Likewise, Shubnikov-de Haas effect measurements show nearly identical Fermi surfaces. These similarities suggest that the magnetic interaction J between the conduction electrons and the magnetic moments in β-(BDA-TTP)2FeCl4 is small. Nevertheless, magnetoresistance measurements show remarkable differences and reveal that magnetic interactions with the conduction electrons are still effective in M=Fe compounds.

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

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.)

cap alpha. -transfer reactions /sup 27/Al(/sup 6/Li, d)/sup 31/P, /sup 29/Si(/sup 6/Li, d)/sup 33/S and /sup 31/P(/sup 6/Li, d)/sup 35/Cl at 36 MeV. [Angular distributions, EFR DWBA, spectroscopic strengths

Energy Technology Data Exchange (ETDEWEB)

Eswaran, M A; Gove, H E; Cook, R; Sikora, B [Rochester Univ., NY (USA). Nuclear Structure Research Lab.

1979-08-13

The ..cap alpha..-transfer reactions /sup 27/Al(/sup 6/Li,d)/sup 31/P,/sup 29/Si(/sup 6/Li,d) /sup 33/S and /sup 31/P(Li,d)/sup 35/Cl have been studied at a /sup 6/Li energy of 36 MeV. Absolute cross sections and angular distributions have been measured and an exact finite-range distorted-wave Born approximation analysis assuming a direct cluster transfer has been used to extract from the data ..cap alpha..-particle spectroscopic strengths for levels populated in /sup 31/P, /sup 33/S and /sup 35/Cl in three reactions respectively. The results show that in the case of most of the low-lying excited states of /sup 31/P a single value of L of the transferred ..cap alpha..-particle contributes, though a multiplicity of L-values are allowed by angular momentum selection rules. It is also found that the ..cap alpha..-particle spectroscopic strength of the ground state of /sup 31/P is a factor of 2 more than the strengths of the ground states of /sup 33/S and /sup 35/Cl. The ..cap alpha..-spectroscopic strengths of ground states of these, as well as other odd-A s-d shell nuclei, are compared with the presently available shell model calculations.

Phase diagram of pressure-induced superconductor β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) with localized magnetic moments

Science.gov (United States)

Choi, E. S.; Graf, D.; Tokumoto, T.; Brooks, J. S.; Yamada, Jun-Ichi

2007-03-01

We have investigated transport and magnetization properties of β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) as a function of pressure, temperature and magnetic field. The title material undergoes metal-insulator transitions above 100 K at ambient pressure. The insulating phase is suppressed with pressure and superconductivity eventually appears above Pc= 4.5 kbar (X=Cl) and 13 kbar (X=Br). The general temperature-pressure (TP) phase diagram is similar each other, while higher pressure is required for X=Br compounds to suppress the insulating state and induce the superconductivity. Pressure dependent DC magnetization studies on β-(BDA-TTP)2FeCl4 compound revealed that the AFM ordering persist well above Pc. In spite of similarity of phase diagram between M=Fe and M=Ga compounds, magnetoresistance results show distinct behaviors, which indicates the magnetic interaction with the conduction electrons are still effective. The comparison between X=Cl and X=Br compounds suggests the anion-size effect rather than the existence of localized magnetic moments plays more important role in determining the ground state.

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

Modelling of the evolution of ground waters in a granite system at low temperature: the Stripa ground waters, Sweden

International Nuclear Information System (INIS)

Grimaud, D.; Michard, G.; Beaucaire, C.

1990-01-01

From chemical data on the Stripa ground waters we have tried to model the evolution of the chemical composition of a ground water in a granitic system at low temperature. The existence of two end-member ground water compositions made it possible first, to test the conventional model of a geothermal system according to which an overall equilibrium between the waters and a given mineral assemblage can be defined, and then to show that such a model could be extended to low temperatures (10 o C). Conversely, if we know the mineral assemblage, the equilibration temperature and the charge of the mobile ions (in this case, Cl), the composition of the solution is entirely fixed. In our model of the Stripa ground waters, the existence of two end-member ground water compositions can be explained by an evolution from a ''kaolinite-albite-laumontite'' equilibrium to a ''prehnite-albite-laumontite'' equilibrium, the latter requiring less Al than the former. We have also emphasized the importance of the Cl ion concentrations of the ground waters, because they can be considered as indicators of the degree of reaction progress between rock and water, thus determining the degree of equilibration of the system. (author)

The role of oxidation states in F A1 Tl n+ (n = 1, 3) lasers and CO interactions at the (1 0 0) surface of NaCl: An ab initio study

International Nuclear Information System (INIS)

Shalabi, A.S.; Abdel Aal, S.; Kamel, M.A.; Taha, H.O.; Ammar, H.Y.; Abdel Halim, W.S.

2006-01-01

The oxidation states of Thallium in F A1 Tl +n (n = 1, 3) color centers at the (1 0 0) surface of NaCl play important role in laser light generation and adsorbate-substrate interactions. Double-well potentials at these surfaces are investigated by using quantum mechanical ab initio methods. Quantum clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and ions that were the nearest neighbors to the F A1 Tl +n (n 1, 3) defect site were allowed to relax to equilibrium.The calculated Stokes shifts suggest that laser light generation is sensitive to the oxidation states of Thallium. The relaxed excited states of the defect-containing surface were deep below the lower edge of the conduction bands of the ground state defect-free surface, suggesting that the F A1 Tl +n (n = 1, 3) centers are suitable laser defects. The dependence of the orientational destruction and recording sensitivity on the oxidation state of Thallium is clarified. The Glasner-Tompkins empirical rule is generalized to include the oxidation state of the impurity cation. The adsorption energies of CO and OC over NaCl(1 0 0) was found to be sensitive to the oxidation state of the impurity cation. F A1 Tl +n (n = 1, 3) centers changed the physical adsorption of CO to chemical adsorption. While the artificial flow of charge was significant in the case of Tl +1 impurity, it was negligible in the case of Tl +3 impurity, and the results were explained in terms of the electrostatic potential curves

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.

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.

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.

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

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

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

Science.gov (United States)

Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

2009-03-10

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

Origin of the fast magnetization tunneling in [Ni(hmp)(tBuEtOH)Cl]4

Science.gov (United States)

Lawrence, Jon; Yang, En-Che

2005-03-01

High-frequency (40-360 GHz), angle-dependent EPR data have been collected for single-crystals of [Ni(hmp)(dmb)Cl]4, and [Ni0.02Zn0.98(hmp)(dmb)Cl]4. The all-nickel complex behaves as a single-molecule magnet (SMM) at low temperatures, displaying hysteresis and magnetic quantum tunneling. However, in spite of its high symmetry (S4), the relaxation is found to be very fast. We show that the origin of this behavior is related to a 4^th-order transverse crystal-field interaction, B4^4(S+^4 + S-^4), which produces a significant tunnel-splitting (˜10 MHz) of the ms = ±4 ground state of this S = 4 SMM. The fourth-order (B4^4) and uniaxial (D) crystal-field strengths can be related to the directionality and magnitude of the single-ion interactions (Di and Ei) at the individual Ni^II sites, as determined for the doped crystals. Variable-temperature EPR measurements also reveal the locations of excited spin states (S = 3, 2, etc..), enabling estimates of intra-molecular exchange coupling strengths.

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.

Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

DEFF Research Database (Denmark)

Reynisson, J.; Wilbrandt, R.; Brinck, V.

2002-01-01

. The physical and chemical properties of the excited singlet state of the trioxatriangulenium (TOTA(+)) carbenium ion are investigated by experimental and Computational means. The degeneracy of the lowest excited states is counteracted by Jahn-Teller-type distortion, which leads to vibronic broadening...... of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...... triphenylenes is studied separately. Phosphorescence spectra, triplet lifetimes, and triplet-triplet absorption spectra are provided. In the discussion, TOTA(+) is compared to the unsubstituted xanthenium ion and its 9-phenyl derivative with respect to the excited state properties....

Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach

Science.gov (United States)

Deng, Dan; Lian, Yongqin; Zou, Wenli

2017-11-01

Using the FPD composite approach of Peterson et. al. we calculate the permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) at the equilibrium geometries of their ground states. The dipole moment of PtF is estimated to be 3.421 Debye, being very close to the experimental value of 3.42(6) Debye. This research also suggests the ordering of dipole moments of PtX being proportional to the electronegativity of X.

Identification of anthropogenic and natural inputs of sulfate and chloride into the karstic ground water of Guiyang, SW China: combined delta37Cl and delta34S approach.

Science.gov (United States)

Liu, Cong-Qiang; Lang, Yun-Chao; Satake, Hiroshi; Wu, Jiahong; Li, Si-Liang

2008-08-01

Because of active exchange between surface and groundwater of a karstic hydrological system, the groundwater of Guiyang, the capital city of Guizhou Province, southwest China, has been seriously polluted by anthropogenic inputs of NO3-, SO4(2-), Cl-, and Na+. In this work, delta37Cl of chloride and delta34S variations of sulfate in the karstic surface/groundwater system were studied, with a main focus to identify contaminant sources, including their origins. The surface, ground, rain, and sewage water studied showed variable delta37Cl and delta34S values, in the range of -4.1 to +2.0 per thousand, and -20.4 to +20.9 per thousand for delta37Cl and delta34S (SO4(2-)), respectively. The rainwater samples yielded the lowest delta37Cl values among those observed to date for aerosols and rainwater. Chloride in the Guiyang area rain waters emanated from anthropogenic sources rather than being of marine origin, probably derived from HCl (g) emitted by coal combustion. By plotting 1/SO4(2-) vs delta34S and 1/Cl- vs delta37Cl, respectively, we were able to identify some clusters of data, which were assigned as atmospheric deposition (acid rain component), discharge from municipal sewage, paleo-brine components in clastic sedimentary rocks, dissolution of gypsum mainly in dolomite, oxidation of sulfide minerals in coal-containing clastic rocks, and possibly degradation of chlorine-containing organic matter. We conclude that human activities give a significant input of sulfate and chloride ions, as well as other contaminants, into the studied groundwater system through enhanced atmospheric deposition and municipal sewage, and that multiple isotopic tracers constitute a powerful tool to ascertain geochemical characteristics and origin of complex contaminants in groundwater.

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.

75 FR 37994 - Airworthiness Directives; Bombardier, Inc. Model CL-600-1A11 (CL-600), CL-600-2A12 (CL-601), CL...

Science.gov (United States)

2010-07-01

... provides data for replacement of the accumulators. The commenter requests that stronger language be... numbers 1004 through 1085 inclusive; (2) Bombardier, Inc. CL-600-2A12 (CL-601) airplanes, serial numbers 3001 through 3066 inclusive; and (3) Bombardier, Inc. CL-600-2B16 (CL-601-3A, CL-601-3R, and CL- 604...

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.

Time-domain seismic modeling in viscoelastic media for full waveform inversion on heterogeneous computing platforms with OpenCL

Science.gov (United States)

Fabien-Ouellet, Gabriel; Gloaguen, Erwan; Giroux, Bernard

2017-03-01

Full Waveform Inversion (FWI) aims at recovering the elastic parameters of the Earth by matching recordings of the ground motion with the direct solution of the wave equation. Modeling the wave propagation for realistic scenarios is computationally intensive, which limits the applicability of FWI. The current hardware evolution brings increasing parallel computing power that can speed up the computations in FWI. However, to take advantage of the diversity of parallel architectures presently available, new programming approaches are required. In this work, we explore the use of OpenCL to develop a portable code that can take advantage of the many parallel processor architectures now available. We present a program called SeisCL for 2D and 3D viscoelastic FWI in the time domain. The code computes the forward and adjoint wavefields using finite-difference and outputs the gradient of the misfit function given by the adjoint state method. To demonstrate the code portability on different architectures, the performance of SeisCL is tested on three different devices: Intel CPUs, NVidia GPUs and Intel Xeon PHI. Results show that the use of GPUs with OpenCL can speed up the computations by nearly two orders of magnitudes over a single threaded application on the CPU. Although OpenCL allows code portability, we show that some device-specific optimization is still required to get the best performance out of a specific architecture. Using OpenCL in conjunction with MPI allows the domain decomposition of large models on several devices located on different nodes of a cluster. For large enough models, the speedup of the domain decomposition varies quasi-linearly with the number of devices. Finally, we investigate two different approaches to compute the gradient by the adjoint state method and show the significant advantages of using OpenCL for FWI.

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

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

Science.gov (United States)

Zhao, Bin; Sun, Zhigang; Guo, Hua

2015-06-28

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O → H2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

International Nuclear Information System (INIS)

Zhao, Bin; Guo, Hua; Sun, Zhigang

2015-01-01

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H 2 O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H 2 O → H 2 + OH reaction. The strong enhancement of reactivity by the H 2 O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal

Photoluminescence properties of X5SiO4Cl6:Tb (X = Sr, Ba) green ...

Indian Academy of Sciences (India)

attracted more attention due to their potential applications ... materials were thoroughly mixed and ground in an agate mortar. ... Figure 2. Excitation spectra of Ba5SiO4Cl6:Tb3+ phosphor. spectrum of Tb3+ singly doped phosphor Ba5SiO4Cl6,.

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)

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.

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.

Liquid-vapor equilibrium in LaCl3-LuCl3 and PrCl3-NdCl3 systems

International Nuclear Information System (INIS)

Nisel'son, L.A.; Lyzlov, Yu.N.; Solov'ev, S.I.

1978-01-01

The liquid-vapour equilibrium in the systems LaCl 3 -LuCl 3 and PrCl 3 -NdCl 3 was studied by the boiling-point method. It was established that the system LaCl 3 -LuCl 3 is near-ideal. In the PrCl 3 -NdCl 3 system, a considerable positive deviation from the ideal with the formation of an azeotrope was detected. The azeotrope has a ''smeared-out'' minimum, which falls on a mixture containing approximately 65 mol.% neodymium trichloride. The boiling point of this mixture at a pressure of 1 mm Hg is approximately 975 deg C. The relative volatility coefficients in both systems were studied by the Raleigh distillation method. The presence of the azeotrope in the system PrCl 3 -NdCl 3 is confirmed by the nature of the dependence of the relative volatility coefficient on the composition of the mixture

Probing the conformation of a conserved glutamic acid within the Cl- pathway of a CLC H+/Cl- exchanger.

Science.gov (United States)

Vien, Malvin; Basilio, Daniel; Leisle, Lilia; Accardi, Alessio

2017-04-03

The CLC proteins form a broad family of anion-selective transport proteins that includes both channels and exchangers. Despite extensive structural, functional, and computational studies, the transport mechanism of the CLC exchangers remains poorly understood. Several transport models have been proposed but have failed to capture all the key features of these transporters. Multiple CLC crystal structures have suggested that a conserved glutamic acid, Glu ex , can adopt three conformations and that the interconversion of its side chain between these states underlies H + /Cl - exchange. One of these states, in which Glu ex occupies the central binding site (S cen ) while Cl - ions fill the internal and external sites (S int and S ext ), has only been observed in one homologue, the eukaryotic cmCLC. The existence of such a state in other CLCs has not been demonstrated. In this study, we find that during transport, the prototypical prokaryotic CLC exchanger, CLC-ec1, adopts a conformation with functional characteristics that match those predicted for a cmCLC-like state, with Glu ex trapped in S cen between two Cl - ions. Transport by CLC-ec1 is reduced when [Cl - ] is symmetrically increased on both sides of the membrane and mutations that disrupt the hydrogen bonds stabilizing Glu ex in S cen destabilize this trapped state. Furthermore, inhibition of transport by high [Cl - ] is abolished in the E148A mutant, in which the Glu ex side chain is removed. Collectively, our results suggest that, during the CLC transport cycle, Glu ex can occupy S cen as well as the S ext position in which it has been captured crystallographically and that hydrogen bonds with the side chains of residues that coordinate ion binding to S cen play a role in determining the equilibrium between these two conformations. © 2017 Vien et al.

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.

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.

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

Determination of ground and excited state dipole moments of dipolar laser dyes by solvatochromic shift method.

Science.gov (United States)

Patil, S K; Wari, M N; Panicker, C Yohannan; Inamdar, S R

2014-04-05

The absorption and fluorescence spectra of three medium sized dipolar laser dyes: coumarin 478 (C478), coumarin 519 (C519) and coumarin 523 (C523) have been recorded and studied comprehensively in various solvents at room temperature. The absorption and fluorescence spectra of C478, C519 and C523 show a bathochromic and hypsochromic shifts with increasing solvent polarity indicate that the transitions involved are π→π(∗) and n→π(∗). Onsager radii determined from ab initio calculations were used in the determination of dipole moments. The ground and excited state dipole moments were evaluated by using solvatochromic correlations. It is observed that the dipole moment values of excited states (μe) are higher than corresponding ground state values (μg) for the solvents studied. The ground and excited state dipole moments of these probes computed from ab initio calculations and those determined experimentally are compared and the results are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

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...

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

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.

Science.gov (United States)

Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

2012-05-28

A detailed state-to-state dynamics study was performed to analyze the effects of vibrational excitation and translational energy on the dynamics of the Cl((2)P) + NH(3)(v) gas-phase reaction, effects which are connected to such issues as mode selectivity and Polanyi's rules. This reaction evolves along two deep wells in the entry and exit channels. At low and high collision energies quasi-classical trajectory calculations were performed on an analytical potential energy surface previously developed by our group, together with a simplified model surface in which the reactant well is removed to analyze the influence of this well. While at high energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity by a factor ≈1.1-2.9 with respect to the vibrational ground-state, at low energy the opposite behaviour is found (factor ≈ 0.4-0.9). However, when the simplified model surface is used at low energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Moreover, we find that this reaction exhibits negligible mode selectivity, first because the independent excitation of the N-H symmetric and asymmetric stretch modes, which lie within 200 cm(-1) of each other, leads to reactions with similar reaction probabilities, and second because the vibrational excitation of the reactive N-H stretch mode is only partially retained in the products. For this "late transition-state" reaction, we also find that vibrational energy is more effective in driving the reaction than an equivalent amount of energy in translation, consistent with an extension of Polanyi's rules. Finally, we find that the non-reactive events, Cl((2)P)+NH(3)(v) → Cl((2)P) + NH(3)(v'), lead to a great number of populated vibrational states in the NH(3)(v') product, even starting from the NH(3)(v = 0) vibrational ground state at low energies

Reduction behaviors of Zr for LiCl-KCl-ZrCl4 and LiCl-KCl-ZrCl4-CdCl2

International Nuclear Information System (INIS)

Kim, Si Hyung; Yoon, Jongho; Kim, Gha Young; Kim, Tack Jin; Shim, Joon Bo; Kim, Kwang Rag; Jung, Jae Hoo; Ahn, Do Hee; Paek, Seungwoo

2013-01-01

The reduction potentials of most of the zirconium ions on the solid cathode are smaller (about 0.4V) than that of uranium, and thus zirconium can be recovered prior to uranium during the reduction stage. In the case of a liquid cadmium cathode, which is one of the major cathodes, the reduction potential can be changed because zirconium reacts with the liquid cadmium. Up to now, it has not been well known what the reduction potential of Zr was on the liquid Cd cathode. According to the Cd-Zr phase diagram, there are four intermetallic compounds between cadmium and zirconium. It is easier to use the solid cathode than the liquid cadmium cathode in LiCl-KCl-ZrCl 4 containing CdCl 2 to identify the formation of the Cd-Zr phase. In this study, the reduction behaviors of zirconium were compared in the LiCl-KCl-ZrCl 4 and LiCl-KCl-ZrCl 4 -CdCl 2 solutions when using a solid cathode. The reduction behavior of Zr at a solid W cathode and a Cd-coated W cathode was compared in a LiCl-KCl-ZrCl 4 solution at 500 .deg. C. It was observed from the results using a solid W cathode that Zr 4+ ions were gradually oxidized to Zr 2+ , Zr, and ZrCl during the reduction sweep, but the final oxidation peak of Zr 2+ to Zr 4+ seemed to be unclear during the oxidation sweep. In the case of the Cd-coated W electrode, only a Cd 2 Zr phase was formed at 500 .deg. C, which seemed to be related to the melting point of Cd-Zr intermetallics. Through additional studies at different temperatures, the formation behavior will be studied

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.

Collisional-electron detachment of Cl- on diatomic molecules

International Nuclear Information System (INIS)

Annis, B.K.; Datz, S.

1981-01-01

Recent experimental results for collisional-electron detachment of Cl - by H 2 /D 2 , N 2 , O 2 , NO, and CO are discussed. The emphasis is on angular distributions and energy loss measurements for laboratory energies of a few hundred eV. Evidence for the possibility of bound excited states of N 2 Cl and COCl and the role of target negative-ion resonant states is presented

Analysis of X-ray adsorption edges: L_2,3 edge of FeCl₄^-

Energy Technology Data Exchange (ETDEWEB)

Bagus, Paul S. [Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA; Nelin, Connie J. [Consultant, Austin, Texas 78730, USA; Ilton, Eugene S. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Sassi, Michel J. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Rosso, Kevin M. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA

2017-12-14

We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L_2,3 edge of FeCl₄. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L_2,3 edge and comparison of theoretical predictions for the Fe³⁺ cation and FeCl₄-. The electronic structure is obtained from theoretical wavefunctions for the ground and excited states.

?????????? ?????, ?????????? ??????????? ?? ?????????? ?????????? ????? ? ?????? ???????? ZnCl2 +NH4Cl

OpenAIRE

Kuntyi, Orest; Zozulya, Galyna

2010-01-01

Zinc cementation by magnesium from ZnCl2 + NH4Cl aqueous solutions has been investigated. The amount of magnesium has been established as 0.8?2.0 g per 1 g of conditioned zinc to obtain recovery degree ? 99 %. At low concentrations of Zn2+ ions (0.025?0.1 M ZnCl2) dispersed deposit is formed with nanoparticles of reduced metal; at high concentrations (0.25?0.5 M) coarse-crystalline and fern-shaped deposit is formed. ?????????? ?????????? ????? ??????? ? ?????? ???????? ZnCl2 + NH4Cl. ????????...

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.

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)

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

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....

N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state.

Science.gov (United States)

Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin

2018-02-01

Pentachloropyridine N-oxide, C 5 Cl 5 NO, crystallizes in the monoclinic space group P2 1 /c. In the crystal structure, molecules are linked by C-Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide-N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide-N-oxide interactions and Cl...Cl halogen bonds. For this purpose, Hirshfeld surface analysis and the many-body approach to interaction energy were applied.

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)

Synthesis, characterization, structure and properties of heterobimetallic complexes [CuNi(μ-OAc) (μ-OH) (μ-OH2) (bpy)2] (BF4)2 and [CuNi(bz)3(bpy)2] ClO4 from 2,2‧ bipyridine

Science.gov (United States)

Kurbah, Sunshine D.; Kumar, A.; Syiemlieh, I.; Dey, A. K.; Lal, R. A.

2018-02-01

Heterobimetallic complexes of the composition [CuNi(bpy)2 (μ-OAc) (μ-OH) (μ-OH2)](BF4)2 (1) and [CuNi(bz)3 (bpy)2]ClO4 (2) were synthesized in moderate yield through solid state reaction and have been characterized by elemental analyses, molar conductance, mass spectra, magnetic moment, EPR, UV-Vis, IR spectroscopies and cyclic voltammetry. The ground state in complex (1) is doublet while that in complex (2), the ground state is a mixture of doublet and quartet, respectively. The structure of the complexes has been established by X-ray crystallography. The electron transfer reactions of the complexes have been investigated by cyclic voltammetry.

Kinetic isotope effects in the gas phase reactions of OH and Cl with CH3Cl, CD3Cl, and 13CH3Cl

Directory of Open Access Journals (Sweden)

A. A. Gola

2005-01-01

Full Text Available The kinetic isotope effects in the reactions of CH3Cl, 13CH3Cl and CD3Cl with OH radicals and Cl atoms were studied in relative rate experiments at 298±2 K and 1013±10 mbar. The reactions were carried out in a smog chamber using long path FTIR detection and the spectroscopic data analyzed employing a non-linear least squares spectral fitting method using measured high-resolution infrared spectra as well as absorption cross sections from the HITRAN database. The reaction rates of 13CH3Cl and CD3Cl with OH and Cl were determined relative to CH3Cl as: kOH+CH3ClkOH+CH3Cl/kOH+13CH3Cl}kOH+13CH3Cl=1.059±0.008, kOH+CH3ClkOH+CH3Cl/kOH+CD3ClkOH+CD3Cl=3.9±0.4, kCl+CH3ClkCl+CH3Cl/kCl+13CH3ClkCl+13CH3Cl =1.070±0.010 and kCl+CH3ClkCl+CH3Cl/kCl+CD3ClkCl+CD3Cl=4.91±0.07. The uncertainties given are 2σ from the statistical analyses and do not include possible systematic errors. The unexpectedly large 13C kinetic isotope effect in the OH reaction of CH3Cl has important implications for the global emission inventory of CH3Cl.

20 Years of ClO Measurements in the Antarctic Lower Stratosphere

Science.gov (United States)

Nedoluha, Gerald E.; Connor, Brian J.; Mooney, Thomas; Barrett, James W.; Parrish, Alan; Gomez, R. Michael; Boyd, Ian; Allen, Douglas R.; Kotkamp, Michael; Kremser, Stefanie;

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

Reactive scattering from oriented molecules: The three-center reaction K+ICl --> KI+Cl, KCl+I

Science.gov (United States)

Loesch, H. J.; Möller, J.

1992-12-01

In a crossed molecular beam experiment, we have measured the angular and time-of-flight (TOF) distributions of the products KCl and KI formed in the reaction K+ICl→KI+Cl, KCl+I at an elevated collision energy of Etr=1.64 eV. Employing the brute force method, we have prepared an oriented ICl beam and studied in addition also the orientation dependence of these distributions. The results are (i) KCl is the dominant product, but also KI is substantially formed with a branching ratio of 4:1; (ii) the double differential reaction cross section in the center-of-mass frame (contour maps) indicates that all products are preferentially forward scattered and constrained to the forward hemisphere; (iii) the KCl flux consists of two distinct components which differ markedly in kinetic energy and dependence on the ICl orientation; there are also indications of the existence of two components of KI; (iv) 65%, 84%, and 64% of the available energy is vested into the internal degrees of freedom for the fast, slow component of KCl and KI, respectively; (v) the existence of two components can be rationalized on the basis of the harpooning mechanism where the jumping electron accesses the ground state or one of the low excited states of the ICl- ion and triggers the subsequent explosion of the ion with more or less kinetic energy of the fragments depending on the initially populated state; (vi) the energies released during dissociation of ICl- in the 2Σ ground state and the first 2Π state are ≤0.19 and ≤1.2 eV, respectively; (vii) the fast KCl component features a negative steric effect suggesting favorable product formation for attacks of K to the I end of ICl, the steric effect of the slow KI component is positive, i.e., attacks to the Cl end form products favorably; the other components exhibit no significant steric effect; (viii) the steric effects can be quantitatively rationalized using the same model as mentioned above; (ix) the magnitude of the steric effect suggests a

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

Chemical effects of nuclear transformations in mixed crystals. 7. Chemical effects of the 35Cl(n,γ)36Cl nuclear reaction in K2ReCl6-K2ReBr6 mixed crystals

International Nuclear Information System (INIS)

Mueller, H.; Diefallah, E.H.M.; Martin, S.

1981-01-01

The solid-state reactions occurring during the moderation of recoiling 36 Cl, produced by the (n,γ) reaction, have been studied in K 2 ReCl 6 -K 2 ReBr 6 mixed crystals. The main reaction products are Re 36 ClCl 5 2- , Re 36 ClBr 5 2- , and 36 Cl - , but the more intimately mixed species Re 36 ClCl/sub n/Br/sub 5-n/ 2- (n = 1, 2, 3, 4) are found in significant amounts. The production of the different recoil-labeled species can be explained by elementary impact models: 6% of the recoils do not leave their original lattice site (primary retetion); between 6% and 23%, dependent upon the mixed-crystal composition, appear as interstitials; 31 to 48% give rise to direct displacement reactions of one halide ligand; and 40% produce larger disruption by substitution of at least two halide ligands. The results have been compared with Roessler's 38 Cl recoil experiments

C-14 and Ar-39 content in a ground water aquifer in the Saarland - comparison of two ground water isotope dating methods

International Nuclear Information System (INIS)

Forster, M.

1984-01-01

For the Ar-39 groundwater ages found an age comparison is made with ground waters investigated for C-14, Kr-85 and H-3 contents. The location of investigation is a sandstone aquifer of Southern Saarland. The underground production of Ar-39 the hydrological applicability. In granite, the average concentration of U, Th, K, and Cl with an average porosity of 1% and complete diffusion of the isotopes Ar-39 and Cl-36 produced underground can be as high as 10 5 % for Ar-39 moderated and 16% Cl-36 moderated in the interstitial water. (DG) [de

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.

Hydrochemistry of the Mahomet Bedrock Valley Aquifer, East-Central Illinois: indicators of recharge and ground-water flow

Science.gov (United States)

Panno, S.V.; Hackley, Keith C.; Cartwright, K.; Liu, Chao-Li

1994-01-01

A conceptual model of the ground-water flow and recharge to the Mahomet Bedrock Valley Aquifer (MVA), east-central Illinois, was developed using major ion chemistry and isotope geochemistry. The MVA is a 'basal' fill in the east-west trending buried bedrock valley composed of clean, permeable sand and gravel to thicknesses of up to 61 m. It is covered by a thick sequence of glacial till containing thinner bodies of interbedded sand and gravel. Ground water from the MVA was found to be characterized by clearly defined geochemical regions with three distinct ground-water types. A fourth ground-water type was found at the confluence of the MVA and the Mackinaw Bedrock Valley Aquifer (MAK) to the west. Ground water in the Onarga Valley, a northeastern tributary of the MVA, is of two types, a mixed cation-SO42- type and a mixed cation-HCO3- type. The ground water is enriched in Na+, Ca2+, Mg2+, and SO42- which appears to be the result of an upward hydraulic gradient and interaction of deeper ground water with oxidized pyritic coals and shale. We suggest that recharge to the Onarga Valley and overlying aquifers is 100% from bedrock (leakage) and lateral flow from the MVA to the south. The central MVA (south of the Onarga Valley) is composed of relatively dilute ground water of a mixed cation-HCO3- type, with low total dissolved solids, and very low concentrations of Cl- and SO42-. Stratigraphic relationships of overlying aquifers and ground-water chemistry of these and the MVA suggest recharge to this region of the MVA (predominantly in Champaign County) is relatively rapid and primarily from the surface. Midway along the westerly flow path of the MVA (western MVA), ground water is a mixed cation-HCO3- type with relatively high Cl-, where Cl- increases abruptly by one to ??? two orders of magnitude. Data suggest that the increase in Cl- is the result of leakage of saline ground water from bedrock into the MVA. Mass-balance calculations indicate that approximately 9.5% of

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

Synthesis, solid-state structure and supramolecularity of [Cu(pyterpy2](ClO42

Directory of Open Access Journals (Sweden)

Mohammed A. Al-Anber

2015-09-01

Full Text Available The copper(II polypyridyl complex [Cu(pyterpy2](ClO42 (3 (pyterpy = 4′-(4-pyridyl-2,2′:6,2″-terpyridine was prepared by the reaction of pyterpy (1 with stoichiometric amounts of [Cu(ClO42·6H2O] (2. The progress of the reaction was controlled by FT-IR and UV–vis spectroscopy. The title complex crystallized in the tetragonal space group I4(1/a with unit cell dimensions of a = 8.6277(1, b = 8.6277(1, c = 57.6398(10 Å, V = 4290.55(12 Å3, and Z = 4. The structure of 3 in the solid-state consists of discrete [Cu(pyterpy2]+ ions with copper(II in a distorted octahedral environment setup by two meridional coordinated tripodal 4′-(4-pyridyl-2,2′:6,2″-terpyridine ligands of which the pyridyl unit stays free. Face-to-face π-interactions between terminal coordinated terpy C5N rings link adjacent [Cu(pyterpy2]2+ units resulting in the formation of a 2D-polymer. The geometrical-to-geometrical centroid distance (d is 3.568 Å.

In Situ Production of Chlorine-36 in the Eastern Snake River Plain Aquifer, Idaho: Implications for Describing Ground-Water Contamination Near a Nuclear Facility

International Nuclear Information System (INIS)

Cecil, L. D.; Knobel, L. L.; Green, J. R.; Frape, S. K.

2000-01-01

The purpose of this report is to describe the calculated contribution to ground water of natural, in situ produced 36Cl in the eastern Snake River Plain aquifer and to compare these concentrations in ground water with measured concentrations near a nuclear facility in southeastern Idaho. The scope focused on isotopic and chemical analyses and associated 36Cl in situ production calculations on 25 whole-rock samples from 6 major water-bearing rock types present in the eastern Snake River Plain. The rock types investigated were basalt, rhyolite, limestone, dolomite, shale, and quartzite. Determining the contribution of in situ production to 36Cl inventories in ground water facilitated the identification of the source for this radionuclide in environmental samples. On the basis of calculations reported here, in situ production of 36Cl was determined to be insignificant compared to concentrations measured in ground water near buried and injected nuclear waste at the INEEL. Maximum estimated 36Cl concentrations in ground water from in situ production are on the same order of magnitude as natural concentrations in meteoric water

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

KAUST Repository

Li, Yuan

2012-09-12

Polycyclic aromatic hydrocarbons with an open-shell singlet biradical ground state are of fundamental interest and have potential applications in materials science. However, the inherent high reactivity makes their synthesis and characterization very challenging. In this work, a convenient synthetic route was developed to synthesize two kinetically blocked heptazethrene (HZ-TIPS) and octazethrene (OZ-TIPS) compounds with good stability. Their ground-state electronic structures were 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, and X-ray crystallographic analysis, assisted by unrestricted symmetry-broken density functional theory (DFT) calculations. All these demonstrated that the heptazethrene derivative HZ-TIPS has a closed-shell ground state while its octazethrene analogue OZ-TIPS with a smaller energy gap exists as an open-shell singlet biradical with a large measured biradical character (y = 0.56). Large two-photon absorption (TPA) cross sections (σ(2)) were determined for HZ-TIPS (σ(2)max = 920 GM at 1250 nm) and OZ-TIPS (σ(2)max = 1200 GM at 1250 nm). In addition, HZ-TIPS and OZ-TIPS show a closely stacked 1D polymer chain in single crystals. © 2012 American Chemical Society.

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

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

Thermal conductivity and expansion enhancement associated with formation of the superionic state in SrCl2

International Nuclear Information System (INIS)

Moore, J.P.; Weaver, F.J.; Graves, R.S.; McElroy, D.L.

1983-01-01

A second-order phase transition in SrCl 2 near 1000 K produces superionic conduction and is often called the Bredig transition. Fine-grained, 99% dense, SrCl 2 samples containing three volume percent TiO 2 to reduce radiant transport were used to measure the differential thermal expansion coefficient (α) by push-rod dilatometry and the thermal conductivity (lambda) by a radial heat flow method. Both properties show maxima near the Bredig transition. The peak α-value is over 75 x 10 -6 K -1 . The data obtained from the radial heat flow method show good agreement with earlier tests at low temperatures, and the high temperature results show a local enhancement of lambda if about 0.06 W/m.K. This enhancement cannot be attributed to electronic or radiant transport, but is due to a new mechanism of thermal diffusion of vacancy-anion interstitial pairs in the superionic state

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.

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.

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)

Large Band Gap of alpha-RuCl3 Probed by Photoemission and Inverse Photoemission Spectroscopy

Science.gov (United States)

Sinn, Soobin; Kim, Choong Hyun; Sandilands, Luke; Lee, Kyungdong; Won, Choongjae; Oh, Ji Seop; Han, Moonsup; Chang, Young Jun; Hur, Namjung; Sato, Hitoshi; Park, Byeong-Gyu; Kim, Changyoung; Kim, Hyeong-Do; Noh, Tae Won

The Kitaev honeycomb lattice model has attracted great attention because of its possibility to stabilize a quantum spin liquid ground state. Recently, it was proposed that alpha-RuCl3 is its material realization and the first 4 d relativistic Mott insulator from an optical spectrum and LDA + U + SO calculations. Here, we present photoemission and inverse photoemission spectra of alpha-RuCl3. The observed band gap is about 1.8 eV, which suggests that the previously assigned optical gap of 0.3 eV is misinterpreted, and that the strong peak at about 1.2 eV in the optical spectrum may be associated with an actual optical gap. Assuming a strong excitonic effect of 0.6 eV in the optical spectrum, all the structures except for the peak at 0.3 eV are consistent with our electronic spectra. When compared with LDA + U + SO calculations, the value of U should be considerably larger than the previous one, which implies that the spin-orbit coupling is not a necessary ingredient for the insulating mechanism of alpha-RuCl3. We also present angle-resolved photoemission spectra to be compared with LDA + U + SO and LDA +DMFT calculations.

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.

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.

Dynamical spin structure factors of α-RuCl3

Science.gov (United States)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-03-01

Honeycomb-lattice magnet α-RuCl3 is considered to be a potential candidate of realizing Kitaev spin liquid, although this material undergoes a phase transition to the zigzag magnetically ordered state at T N ∼ 7 K. Quite recently, inelastic neutron-scattering experiments using single crystal α-RuCl3 have unveiled characteristic dynamical properties. We calculate dynamical spin structure factors of three ab-initio models for α-RuCl3 with an exact numerical diagonalization method. We also calculate temperature dependences of the specific heat by employing thermal pure quantum states. We compare our numerical results with the experiments and discuss characteristics obtained by using three ab-initio models.

Charge transfer and relativistic effects in the low-lying electronic states of CuCl, CuBr and CuI

NARCIS (Netherlands)

Sousa, C; de Jong, W.A.; Broer, R.; Nieuwpoort, WC

1997-01-01

The spectral transitions and the character of the low-lying excited states of the copper halides, CuX (X = Cl, Br, I) are studied by means of two different relativistic computational approaches. One is based on the CASSCF/CASPT2 approach with operators accounting for scalar relativistic effects

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 fabrication of hybrid AgCl/AgI/AgIO3 with improved UV-to-visible photocatalytic performance.

Science.gov (United States)

Xie, Jing; Cao, Yali; Jia, Dianzeng; Li, Yizhao; Wang, Kun; Xu, Hui

2017-09-28

The AgCl/AgI/AgIO 3 composites were synthesized through a one-pot room-temperature in situ solid-state approach with the feature of convenient and eco-friendly. The as-prepared composites exhibit superior photocatalytic performance than pure AgIO 3 for the degradation of methyl orange (MO) under both UV and visible light irradiation. The photodegradation rate toward MO of the AgCl/AgI/AgIO 3 photocatalyst can reach 100% after 12 min irradiation under UV light, or 85.4% after 50 min irradiation under visible light, being significantly higher than AgCl, AgI, AgIO 3 and AgI/AgIO 3 . In addition, the AgCl/AgI/AgIO 3 photocatalyst possesses strong photooxidation ability for the degradation of rhodamine B (RhB), methylene blue (MB), phenol, bisphenol A (BPA) and tetracycline hydrochloride under visible light irradiation. The reactive species capture experiments confirmed that the h + and •O 2- play an essential role during the photocatalytic process under UV light or visible light irradiation. The enhanced effect may be beneficial from the enhanced light adsorption in full spectrum and increased separation efficiency of photogenerated hole-electron pairs, which can be ascribed to the synergistic effect among AgCl, AgI and AgIO 3 nanoplates in AgCl/AgI/AgIO 3 composites.

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

High 36Cl/Cl ratios in Chernobyl groundwater

International Nuclear Information System (INIS)

Roux, Céline; Le Gal La Salle, Corinne; Simonucci, Caroline; Van Meir, Nathalie; Fifield, L. Keith; Diez, Olivier; Bassot, Sylvain

2014-01-01

After the explosion of the Chernobyl Nuclear Power Plant in April 1986, contaminated material was buried in shallow trenches within the exclusion zone. A 90 Sr plume was evidenced downgradient of one of these trenches, trench T22. Due to its conservative properties, 36 Cl is investigated here as a potential tracer to determine the maximal extent of the contamination plume from the trench in groundwater. 36 Cl/Cl ratios measured in groundwater, trench soil water and leaf leachates are 1–5 orders of magnitude higher than the theoretical natural 36 Cl/Cl ratio. This contamination occurred after the Chernobyl explosion and currently persists. Trench T22 acts as an obvious modern point source of 36 Cl, however other sources have to be involved to explain such contamination. 36 Cl contamination of groundwater can be explained by dilution of trench soil water by uncontaminated water (rainwater or deep groundwater). With a plume extending further than that of 90 Sr, radionuclide which is impacted by retention and decay processes, 36 Cl can be considered as a suitable tracer of contamination from the trench in groundwater provided that modern release processes of 36 Cl from trench soil are better characterized. - Highlights: • High 36 Cl/Cl ratios measured in the Chernobyl Pilot Site groundwater. • Trench T22 acts as a modern source of groundwater contamination by 36 Cl but other sources are involved. • Contamination results from dilution of a contaminated “T22” soil water with rainwater. • Processes involved in the modern release need to be investigated

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.

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

Beta decay of /sup 39/Cl

International Nuclear Information System (INIS)

Wang, G.; Warburton, E.K.; Alburger, D.E.

1987-01-01

The β decay of /sup 39/Cl, produced in the /sup 37/Cl(t,p)/sup 39/Cl reaction at E/sub t/ = 3.1 MeV, has been investigated with a Ge-NaI(Tl) Compton-suppression γ-ray spectrometer. Nineteen γ-ray transitions were observed, including 10 previously known. Precision energy measurements were carried out on six of the strongest lines. In the proposed decay scheme a weak new β-ray branch is established to the 2950-keV level of /sup 39/Ar, and the populations of /sup 39/Ar levels at 2093 and 2433 keV are accounted for by γ-ray decays from higher excited states. Spin-parity assignments are given

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

Raman spectra of the system TeCl4-SbCl5

International Nuclear Information System (INIS)

Brockner, W.; Demiray, A.F.

1980-01-01

Raman spectra of the solid and molten TeCl 4 . SbCl 5 addition compound and of some TeCl 4 -SbCl 5 mixtures have been recorded. Two modifications of the crystalline TeCl 4 -SbCl 5 compound have been found. The structure of the melt can be described by the equilibrium TeCl 3 + + SbCl 6 - reversible TeCl 4 + SbCl 5 lying on the left side. Mixtures with other stoichiometry contain the 1:1 adduct only and excess TeCl 4 or SbCl 5 , respectively. Such melts are built up by the ionic species TeCl 3 + and SbCl 6 - also and TeCl 4 or SbCl 5 according to stoichiometry. (author)

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.

A hydrochemical investigation using 36Cl/Cl in groundwaters

International Nuclear Information System (INIS)

Metcalfe, Richard

2003-03-01

This report describes 36 Cl studies which were undertaken during the H14 financial year. The results of this study suggest that, if 36 Cl data can be obtained for groundwaters at spatial scales comparable with, or smaller than, the spatial scales of the variability in in-situ 36 Cl production in the host rock, the data could potentially be useful for interpreting groundwater origins and flow paths. Four groundwater samples and one onsen water sample from the Tono area were collected for 36 Cl analysis. The groundwater samples came from boreholes MSB-2 and MSB-4 in the MIU Construction Site, whereas the onsen water was taken from Oniiwa Onsen (Komatsuya). In addition, a single sample from borehole HDB-1 at Horonobe was also sent for analysis. Supporting rock chemical data and wireline geophysical data have also been evaluated, to provide a basis for interpreting the 36 Cl data. Rock analyses and spectral gamma wireline data were used to estimate theoretical limiting equilibrium 36 Cl/Cl ratios in the rock. These have been compared with the compositions measured for groundwater samples, enabling a judgement to be made as to: whether the waters have resided for long enough in the rock to approach equilibrium (> c. 1.5 Ma); the spatial scales of mixing of the dissolved Cl in the groundwater. The estimates of in-situ 36 Cl/Cl production made with the newly available rock chemical data and wireline geophysical data have enabled 36 Cl data obtained previously from MIU-4, KNA-6 and DH-12 during H12 and H13 to be interpreted more confidently. In particular it seems that 36 Cl/Cl ratios measured previously in groundwater samples from MIU-4 are not in equilibrium with in-situ production in the granite. Furthermore, they imply that the Cl is homogenised, at least on the scale of the upper half of borehole. In contrast, the data from DH-12 imply that the Cl could be in equilibrium with in-situ 36 Cl production in the granite, which would be consistent with a relatively long

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

Molecular beam electric deflection of the tetrahalides CF4, CCl4, SiF4, SiCl4, GeCl4, TiF4, TiCl4, VF4, and VCl4

International Nuclear Information System (INIS)

Muenter, A.A.; Dyke, T.R.; Falconer, W.E.; Klemperer, W.

1975-01-01

Using molecular beam electric deflection, the temperature dependence of polar behavior has been studied for the molecules CF 4 , CCl 4 , SiF 4 , SiCl 4 , GeCl 4 , TiF 4 TiCl 4 , VF 4 , VF 4 , and VCl 4 . A number of these molecules show polar behavior consistent with a vibrationally induced dipole moment for states with one or both of the triply degenerate vibrations excited. In four of the tetrachloride species, the presence of a vibrationally induced dipole moment was confirmed by the change in polar behavior with isotopic substituion of the Cl atoms. The deflection behavior of the transition metal tetrahalides varied from nonpolar in VCl 4 to very polar in TiF 4

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.

Stark effect-dependent of ground-state donor binding energy in InGaN/GaN parabolic QWW

International Nuclear Information System (INIS)

El Ghazi, Haddou; Zorkani, Izeddine; Jorio, Anouar

2013-01-01

Using the finite-difference method within the quasi-one-dimensional effective potential model and effective mass approximation, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wires (PQWWs) subjected to external electric field is investigated. An effective radius of a cylindrical QWW describing the strength of the lateral confinement is introduced. The results show that (i) the position of the largest electron probability density in x–y plane is located at a point and it is pushed along the negative sense by the electric field directed along the positive sense, (ii) the ground-state binding energy is largest for the impurity located at this point and starts to decrease when the impurity is away from this point, (iii) the ground-state binding energy decreases with increase in the external electric field and effective radius, and (iv) the Stark-shift increases with the increase of the external electric field and the effective radius

Patterns of the ground states in the presence of random interactions : Nucleon systems

NARCIS (Netherlands)

Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O

We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the

The influence of nonlocal hybridization on ground-state properties of the Falicov-Kimball model

International Nuclear Information System (INIS)

Farkasovsky, Pavol

2005-01-01

The density matrix renormalization group is used to examine effects of nonlocal hybridization on ground-state properties of the Falicov-Kimball model (FKM) in one dimension. Special attention is devoted to the problem of hybridization-induced insulator-metal transition. It is shown that the picture of insulator-metal transitions found for the FKM with nonlocal hybridization strongly differs from one found for the FKM without hybridization (as well as with local hybridization). The effect of nonlocal hybridization is so strong that it can induce the insulator-metal transition, even in the half-filled band case where the ground states of the FKM without hybridization are insulating for all finite Coulomb interactions. Outside the half-filled band case the metal-insulator transition driven by pressure is found for finite values of nonlocal hybridization

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

Energy Technology Data Exchange (ETDEWEB)

Gelin, Maxim F.; Domcke, Wolfgang [Department of Chemistry, Technische Universität München, D-85747 Garching (Germany); Rao, B. Jayachander [Departamento de Química and Centro de Química, Universidade de Coimbra, 3004-535 Coimbra (Portugal)

2016-05-14

We give a detailed theoretical analysis of the simplest variant of femtosecond stimulated Raman spectroscopy, where a picosecond Raman pump pulse and a femtosecond Raman probe pulse are applied resonantly to a chromophore in thermal equilibrium in the ground electronic state. We demonstrate that this technique is capable of the detection of dephasing-free Raman-like lines revealing vibrational modes not only in the electronic ground state but also in the excited electronic state of the chromophore. The analytical results obtained with simplifying assumptions for the shape of the laser pulses are substantiated by numerical simulations with realistic laser pulses, employing the equation-of-motion phase-matching approach.

Influence of ground state correlations on the properties of the first 2+ and 3- states in some Sm isotopes

International Nuclear Information System (INIS)

Navrotskaya-Rybarska, V.; Stoyanova, O.; Stoyanov, Ch.

1980-01-01

The influence of ground state correlations and of their coupling with the phonon amplitudes on the properties of the first collective states is investigated in some Sm isotopes. Equations for the eXcited state energies are derived using the variational principle. Formulae for the gap and quasiparticle energies are given. The numerical calculations are performed for sup(144-150)Sm. The energies of the 2 + - and 3 - - states and the B(E2) and B(E3) electric transition probability values are presented. The effects studied are shown to be small for sup(144-146)Sm but the collectivity of the 2sub(1)sup(+) and 3sub(1)sup(-) states decreases strongly for 150 Sm [ru

Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy

Energy Technology Data Exchange (ETDEWEB)

Bonilla, F.J., E-mail: fbonilla@cicenergigune.com; Lacroix, L.-M.; Blon, T., E-mail: thomas.blon@insa-toulouse.fr

2017-04-15

Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10–50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states. - Highlights: • The <111> vortex is numerically determined in nanocubes of cubic anisotropy. • It constitutes an intermediate state in the single-domain limit. • Such a vortex can only be stabilized in perfect or slightly deformed nanocuboids. • It exists in nanocuboids made of materials with zero or positive cubic anisotropy. • The associated magnetization reversal is described by a rotation of the vortex axis.

The magnetic structure on the ground state of the equilateral triangular spin tube

International Nuclear Information System (INIS)

Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko

2016-01-01

The ground state of the frustrated equilateral triangular spin tube CsCrF_4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by "1"9F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.

Characterization of design ground motion for the central and eastern United States: licensing implications

International Nuclear Information System (INIS)

Litehiser, J.; Carrato, P.

2005-01-01

For the first time in decades several US utilities are exploring the possibility of building new Nuclear Power Plant (NPP) generating capacity in the Central and Eastern United States (CEUS). Among the many topics that must be considered to license a nuclear plant (NPP) is appropriate design to mitigate the potential effects of vibratory ground motion from earthquakes. Agreement on seismic design ground motion was not always easy during licensing of the last generation of NPPs. Therefore, over the last few decades both industry and the United States Nuclear Regulatory Commission (USNRC) have worked to find ground motion criteria that recognize and overcome earlier licensing difficulties. Such criteria should be stable and easily implemented. Important and complementary programs under the direction of the Lawrence Livermore National Laboratory (LLNL) and the Electric Power Research Institute (EPRI) were part of this effort, and these studies resulted in probabilistic seismic hazard assessments (PSHAs) for a number of CEUS NPP sites. These results and the concepts underlying them are now incorporated into both USNRC regulation and regulatory guidance. Nevertheless, as the utilities and the NRC begin a renewed licensing dialog, issues of regulatory interpretation of earthquake ground motion design criteria have emerged. These issues are as fundamental as the shape and amplitude of ground motion design response spectra and as significant as the impact of these spectra on structural design. Successful and timely resolution of these issues will significantly impact the future of nuclear power in the US. The purpose of this paper is to briefly describe some of these issues and the approaches that have been proposed for their resolution. (authors)

High (36)Cl/Cl ratios in Chernobyl groundwater.

Science.gov (United States)

Roux, Céline; Le Gal La Salle, Corinne; Simonucci, Caroline; Van Meir, Nathalie; Fifield, L Keith; Diez, Olivier; Bassot, Sylvain; Simler, Roland; Bugai, Dmitri; Kashparov, Valery; Lancelot, Joël

2014-12-01

After the explosion of the Chernobyl Nuclear Power Plant in April 1986, contaminated material was buried in shallow trenches within the exclusion zone. A (90)Sr plume was evidenced downgradient of one of these trenches, trench T22. Due to its conservative properties, (36)Cl is investigated here as a potential tracer to determine the maximal extent of the contamination plume from the trench in groundwater. (36)Cl/Cl ratios measured in groundwater, trench soil water and leaf leachates are 1-5 orders of magnitude higher than the theoretical natural (36)Cl/Cl ratio. This contamination occurred after the Chernobyl explosion and currently persists. Trench T22 acts as an obvious modern point source of (36)Cl, however other sources have to be involved to explain such contamination. (36)Cl contamination of groundwater can be explained by dilution of trench soil water by uncontaminated water (rainwater or deep groundwater). With a plume extending further than that of (90)Sr, radionuclide which is impacted by retention and decay processes, (36)Cl can be considered as a suitable tracer of contamination from the trench in groundwater provided that modern release processes of (36)Cl from trench soil are better characterized. Copyright © 2014 Elsevier Ltd. All rights reserved.

Management of ground water and evolving hydrogeologic studies in New Jersey : a heavily urbanized and industrialized state in the northeastern United States

Science.gov (United States)

Leahy, P. Patrick

1985-01-01

New Jersey is the most densely populated and one of the most industrialized states in the United States. An abundance of freshwater and proximity to major northeastern metropolitan centers has facilitated this development. Pumpage of freshwater from all aquifers in the State in 1980 was 730 million gallons per day (2.76 million cubic meters per day).Management and efficient development of the ground-water resources of the State are the responsibility of the New Jersey Department of Environmental Protection. Laws have been enacted and updated by the State legislature to manage water allocation and to control the disposal of hazardous wastes. Present resource management is guided by the New Jersey Water-Supply Master Plan of 1981. Funding for management activities is partially derived from the sale of state-approved bonds.Effective planning and regional management require accurate and up-to-date hydrologic information and analyses. The U.S. Geological Survey, in cooperation with the New Jersey Geological Survey, is conducting three intensive ground-water studies involving the collection and interpretation of hydrologic data to meet the urgent water-management needs of New Jersey. These studies are part of a long-term cooperative program and are funded through the Water-Supply Bond Act of 1981. They began in 1983 and are scheduled to be completed in 1988.The project areas are situated in the New Jersey part of the Atlantic Coastal Plain in and near Atlantic City, Camden, and South River. They range in size from 400 to 1,200 mil (1,040 to 3,120 km2). The studies are designed to define the geology, hydrology, and geochemistry of the local ground-water systems. The results of these studies will enable the State to address more effectively major problems in these areas such as declining water levels, overpumping, saltwater intrusion, and ground-water contamination resulting from the improper disposal of hazardous wastes.Specific objectives of these studies by the U

Reactions UF{sub 4} - ClF, UF{sub 4} - ClF{sub 3}, UF{sub 5} - ClF, UF{sub 5} - ClF{sub 3}; Reactions UF{sub 4} - ClF, UF{sub 4} - ClF{sub 3}, UF{sub 5} - ClF, UF{sub 5} - ClF{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Luce, M; Benoit, R; Hartmanshenn, O [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1968-07-01

The reaction between ClF{sub 3} and UF{sub 4} is partially explained by the study of the reactions of the three systems: UF{sub 4}-ClF, UF{sub 5}-ClF and UF{sub 5}-ClF{sub 3}. The analytical techniques used are: the micro-sublimation, the infra-red spectroscopy and the thermogravimetry. The origin of the by-products is indicated. (authors) [French] La reaction entre ClF{sub 3} et UF{sub 4} est partiellement expliquee grace a l'etude des reactions des trois systemes UF{sub 4}-ClF, UF{sub 5}-ClF et UF{sub 5}-ClF{sub 3}. Les techniques analytiques utilisees sont: la micro-sublimation, la spectroscopie infrarouge et la thermogravimetrie. L'origine des sous-produits est indiquee. (auteurs)

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

DEFF Research Database (Denmark)

Olsen, Thomas; Thygesen, Kristian Sommer

2014-01-01

We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...

20 years of ClO measurements in the Antarctic lower stratosphere

Science.gov (United States)

Nedoluha, Gerald E.; Connor, Brian J.; Mooney, Thomas; Barrett, James W.; Parrish, Alan; Gomez, R. Michael; Boyd, Ian; Allen, Douglas R.; Kotkamp, Michael; Kremser, Stefanie; Deshler, Terry; Newman, Paul; Santee, Michelle L.

2016-08-01

We present 20 years (1996-2015) of austral springtime measurements of chlorine monoxide (ClO) over Antarctica from the Chlorine Oxide Experiment (ChlOE1) ground-based millimeter wave spectrometer at Scott Base, Antarctica, as well 12 years (2004-2015) of ClO measurements from the Aura Microwave Limb Sounder (MLS). From August onwards we observe a strong increase in lower stratospheric ClO, with a peak column amount usually occurring in early September. From mid-September onwards we observe a strong decrease in ClO. In order to study interannual differences, we focus on a 3-week period from 28 August to 17 September for each year and compare the average column ClO anomalies. These column ClO anomalies are shown to be highly correlated with the average ozone mass deficit for September and October of each year. We also show that anomalies in column ClO are strongly anti-correlated with 30 hPa temperature anomalies, both on a daily and an interannual timescale. Making use of this anti-correlation we calculate the linear dependence of the interannual variations in column ClO on interannual variations in temperature. By making use of this relationship, we can better estimate the underlying trend in the total chlorine (Cly = HCl + ClONO2 + HOCl + 2 × Cl2 + 2 × Cl2O2 + ClO + Cl). The resultant trends in Cly, which determine the long-term trend in ClO, are estimated to be -0.5 ± 0.2, -1.4 ± 0.9, and -0.6 ± 0.4 % year-1, for zonal MLS, Scott Base MLS (both 2004-2015), and ChlOE (1996-2015) respectively. These trends are within 1σ of trends in stratospheric Cly previously found at other latitudes. The decrease in ClO is consistent with the trend expected from regulations enacted under the Montreal Protocol.

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.

Studies of the effects of TiCl3 in LiBH4/CaH2/TiCl3 reversible hydrogen storage system

International Nuclear Information System (INIS)

Liu Dongan; Yang Jun; Ni Jun; Drews, Andy

2012-01-01

Highlights: ► We systematically studied the effects of TiCl 3 in LiBH 4 /CaH 2 /TiCl 3 hydrogen storage system. ► It is found that adding 0.25 TiCl 3 produces fully reversible hydrogen absorption and desorption and a lower desorption temperature. ► LiCl experiences four different states, i.e. “formed-solid solution-molten solution-precipitation”, in the whole desorption process of the system. ► The incorporation of LiCl into LiBH 4 forms more viscous molten LiBH 4 ·LiCl, leading to fast kinetics. ► The precipitation and re-incorporation of LiCl into LiBH 4 lead to a fully reversible complex hydrogen storage system. - Abstract: In the present study, the effects of TiCl 3 on desorption kinetics, absorption/desorption reversibility, and related phase transformation processes in LiBH 4 /CaH 2 /TiCl 3 hydrogen storage system was studied systematically by varying its concentration (x = 0, 0.05, 0.15 and 0.25). The results show that LiCl forms during ball milling of 6LiBH 4 /CaH 2 /xTiCl 3 and that as temperature increases, o-LiBH 4 transforms into h-LiBH 4 , into which LiCl incorporates, forming solid solution of LiBH 4 ·LiCl, which melts above 280 °C. Molten LiBH 4 ·LiCl is more viscous than molten LiBH 4 , preventing the clustering of LiBH 4 and the accompanied agglomeration of CaH 2 , and thus preserving the nano-sized phase arrangement formed during ball milling. Above 350 °C, the molten solution LiBH 4 ·LiCl further reacts with CaH 2 , precipitating LiCl. The main hydrogen desorption reaction is between molten LiBH 4 ·LiCl and CaH 2 and not between molten LiBH 4 and CaH 2 . This alters the hydrogen reaction thermodynamics and lowers the hydrogen desorption temperature. In addition, the solid–liquid nano-sized phase arrangement in the nano-composites improves the hydrogen reaction kinetics. The reversible incorporation/precipitation of LiCl at the hydrogen reaction temperature and during temperature cycling makes the 6LiBH 4 /CaH 2 /0.25TiCl 3

Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region States

Science.gov (United States)

2017-06-09

ravaged by a brutal armed conflict. In comparison to the three past presidents, Joseph Kabila has managed to restore political stability and calm to much...DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region

Nuclear resonant scattering evidence of the phase co-existence during structural phase transformation in [Fe(H{sub 2}O){sub 6}](ClO{sub 4}){sub 2}

Energy Technology Data Exchange (ETDEWEB)

Vanko, Gy. [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble (France); Research Group for Nuclear Techniques in Structural Chemistry, Hungarian Academy of Sciences at Eoetvoes L. University, P.O. Box 32, H-1518 Budapest (Hungary); Bottyan, L. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Deak, L. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Fetzer, Cs. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Juhasz, G. [Department of Nuclear Chemistry, Eoetvoes L. University, P.O. Box 32, H-1518 Budapest (Hungary); Leupold, O. [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble (France); Institut fuer Experimentalphysik, Universitaet Hamburg, Luruper Chaussee 149, D-22761 Hamburg (Germany); Molnar, B. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Rueter, H.D. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Szilagyi, E. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary); Nagy, D.L. [KFKI Research Institute for Particle and Nuclear Physics, P.O. Box 49, H-1525 Budapest (Hungary)]. E-mail: nagy@rmki.kfki.hu

2005-09-29

The phase transition associated with orbital-ground-state inversion of high-spin Fe{sup 2+} in [Fe(H{sub 2}O){sub 6}](ClO{sub 4}){sub 2} was studied with nuclear resonant forward scattering of synchrotron radiation (SR). The sudden change in the {sup 57}Fe{sup 2+} quadrupole interaction results in a change of the quantum-beat frequencies. Quantum-beat patterns taken at the phase transition of [Fe(H{sub 2}O){sub 6}](ClO{sub 4}){sub 2} are in accordance with mainly coherent rather than with incoherent sums of the scattering amplitudes of the high- and low-quadrupole-interaction phases, a fact supporting the real co-existence of the two phases.

Comparison of dynamic properties of ground- and excited-state emission in p-doped InAs/GaAs quantum-dot lasers

Energy Technology Data Exchange (ETDEWEB)

Arsenijević, D., E-mail: dejan@sol.physik.tu-berlin.de; Schliwa, A.; Schmeckebier, H.; Stubenrauch, M.; Spiegelberg, M.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Mikhelashvili, V. [Department of Electrical Engineering and The Russell Berrie Nanotechnology Institute, Technion, Haifa 32000 (Israel); Eisenstein, G. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Department of Electrical Engineering and The Russell Berrie Nanotechnology Institute, Technion, Haifa 32000 (Israel)

2014-05-05

The dynamic properties of ground- and excited-state emission in InAs/GaAs quantum-dot lasers operating close to 1.31 μm are studied systematically. Under low bias conditions, such devices emit on the ground state, and switch to emission from the excited state under large drive currents. Modification of one facet reflectivity by deposition of a dichroic mirror yields emission at one of the two quantum-dot states under all bias conditions and enables to properly compare the dynamic properties of lasing from the two different initial states. The larger differential gain of the excited state, which follows from its larger degeneracy, as well as its somewhat smaller nonlinear gain compression results in largely improved modulation capabilities. We demonstrate maximum small-signal bandwidths of 10.51 GHz and 16.25 GHz for the ground and excited state, respectively, and correspondingly, large-signal digital modulation capabilities of 15 Gb/s and 22.5 Gb/s. For the excited state, the maximum error-free bit rate is 25 Gb/s.

Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

Science.gov (United States)

Sims, James S

2017-12-28

In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

Hyperfine-resolved transition frequency list of fundamental vibration bands of H35Cl and H37Cl

Science.gov (United States)

Iwakuni, Kana; Sera, Hideyuki; Abe, Masashi; Sasada, Hiroyuki

2014-12-01

Sub-Doppler resolution spectroscopy of the fundamental vibration bands of H35Cl and H37Cl has been carried out from 87.1 to 89.9 THz. We have determined the absolute transition frequencies of the hyperfine-resolved R(0) to R(4) transitions with a typical uncertainty of 10 kHz. We have also yielded six molecular constants for each isotopomer in the vibrational excited state, which reproduce the determined frequencies with a standard deviation of about 10 kHz.

Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

Science.gov (United States)

Ran, Shi-Ju

2016-05-01

In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

Liquid 4He: Modified LOCV ground-state energy calculations

International Nuclear Information System (INIS)

Skjetne, B.; Ostgaard, E.

1996-01-01

The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

Study of the stability of the ground states and K-isomeric states of 250Fm and 254102 against spontaneous fission

International Nuclear Information System (INIS)

Lazarev, Yu.A.; Lobanov, Yu.V.; Sagajdak, R.N.; Utenkov, V.K.; Kharitonov, Yu.P.; Shirokovskij, I.V.; Tret'yakova, S.P.; Oganessyan, Yu.Ts.

1988-01-01

By employing the 249 Cf( 4 He, 3n) and 208 Pb( 48 Ca,2n) reactions, experiments to study the stability against spontaneous fission of the nuclides 250 Fm and 254 102 as well as of the two-quasi-particle (2 q-p) K isomers 250 Fm (T 1/2 =1,8±0,1 s) and 254 102 (T 1/2 =0,28±0,04 s) have been performed. The groundstate spontaneous fission of the two nuclides has been discovered and the corresponding branching ratios b sf and partial half-lives T sf , respectively, have been determined to be: (6,9±1,0)x10 -5 , 0,83±0,15 yr for 250 Fm; (1,7±0,5)x10 -3 , (3,2±0,9)x10 4 s for 254 102. As a by-product of these studies, new data about cross sections of the 206,208 Pb( 48 Ca,xn) reactions have been obtained. Experiments designed to search for the spontaneous fission of the 2 q-p K-isometric states in 250 Fm and 254 102 have not revealed the effect in question. The lower limits of the ratios of the partial spontaneous fission half-lives for the 2 q-p K-isomeric states to those for the respective ground states, T * sf /T sf , have been established to be≥10 -1 for 250m Fm/ 250 Fm and ≥5x10 -3 for 254m 102/ 254 102. This means that the stability of the 2 q-p K-isomeric states in 250 Fm and 254 102 against spontaneous fission is practically not inferior to that of the ground states of these nuclei. In accord with the experimental findings, the theoretical estimates of T * sf /T sf made in the present paper show that, due to the influence of the specialization and blocking effects on the potential energy and the effective mass associated with fission, spontaneous fission from 2 q-p K-isomeric states cannot be facilitated but, on the contrary, should be essentially hindered compared with ground-state spontaneous fission

Application of the random phase approximation to some atoms with ns2 ground state configurations

International Nuclear Information System (INIS)

Wright, L.A.

1975-01-01

Atomic bound state properties such as excitation energies and oscillator strengths were calculated by the Random Phase Approximation (RPA), also known as the Time Dependent Hartree-Fock Approximation (TDHFA). The RPA is equivalent to describing excited states as the creation of particle-hole pairs and the application to atoms is important for two reasons: the wide range of densities in an atom will cause the physical interpretation and mathematical approximations to be much different than with a uniform density system, such as an electron gas; this method could detect the existence of collective states in atoms similar to those responsible for the giant dipole resonances in nuclei. The method is shown to be superior to the H-F method in three basic ways: (1) The RPA contains explicit correlations between the excited and ground states. These are not included in the H-F theory. One can apply this method to large atoms since only these correlations are explicitly included. (2) The RPA calculates excitation energies directly without recourse to highly correlated ground state wavefunctions. This is in contrast to the method of configuration mixing which is known to have slow convergence properties. (3) Oscillator strengths and photoionization cross sections can be calculated by finding the eigenvectors corresponding excitation energy eigenvalues. The strength of the RPA is that the excitation energies and oscillator strengths, which are relative quantities, are calculated directly. The results for the oscillator strengths show an improvement of up to 45 percent over the H-F values and an improvement over the RPA done with Hartree wavefunctions by as much as 65 percent. The work was limited to atoms with an ns 2 ground state configuration. These atoms were He, Be, Mg and Ca

Search for 12 C+ 12 C clustering in 24 Mg ground state

Indian Academy of Sciences (India)

Home; Journals; Pramana – Journal of Physics; Volume 88; Issue 2. Search for 12C+12C clustering in 24Mg ground state. B N JOSHI ARUN K JAIN D C BISWAS B V JOHN Y K GUPTA L S DANU R P VIND G K PRAJAPATI S MUKHOPADHYAY A SAXENA. Regular Volume 88 Issue 2 February 2017 Article ID 29 ...

Search for 12 C+ 12 C clustering in 24 Mg ground state

Indian Academy of Sciences (India)

In the backdrop of many models, the heavy cluster structure of the ground state of 24 Mg has been probed experimentally for the first time using the heavy cluster knockout reaction 24 Mg( 12 C, 212 C) 12 C in thequasifree scattering kinematic domain. In the ( 12 C, 212 C) reaction, the direct 12 C-knockout cross-section was ...

On the Calculation of Quantum Mechanical Ground States from Classical Geodesic Motion on Certain Spaces of Constant Negative Curvature

CERN Document Server

Tomaschitz, R

1989-01-01

We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are bounded and recurrent in both directions of the time evolution a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schrodinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories.

Prospects for transferring 87Rb84Sr dimers to the rovibrational ground state based on calculated molecular structures

Science.gov (United States)

Chen, Tao; Zhu, Shaobing; Li, Xiaolin; Qian, Jun; Wang, Yuzhu

2014-06-01

Using fitted model potential curves of the ground and lowest three excited states yielded by the relativistic Kramers-restricted multireference configuration interaction method with 19 electrons correlated, we theoretically investigate the rovibrational properties including the number of vibrational state and diagonally distributed Franck-Condon factors for a 87Rb84Sr molecule. Benefiting from a turning point at about v'=20 for the Franck-Condon factors between the ground state and spin-orbit 2(Ω=1/2) excited state, we choose |2(Ω=1/2),v'=21,J'=1> as the intermediate state in the three-level model to theoretically analyze the possibility of performing stimulated Raman adiabatic passage to transfer weakly bound RbSr molecules to the rovibrational ground state. With 1550 nm pump laser (2 W/cm2) and 1342 nm dump laser (10 mW/cm2) employed and appropriate settings of pulse time length (about 300 μs), we have formalistically achieved a round-trip transfer efficiency of 60%, namely 77% for one-way transfer. The results demonstrate the possibility of producing polar 87Rb84Sr molecules efficiently in a submicrokelvin regime, and further provide promising directions for future theoretical and experimental studies on alkali-alkaline(rare)-earth dimers.

The resonating group method three cluster approach to the ground state 9 Li nucleus structure

International Nuclear Information System (INIS)

Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.

1994-01-01

The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs

Quantum communication for satellite-to-ground networks with partially entangled states

International Nuclear Information System (INIS)

Chen Na; Quan Dong-Xiao; Pei Chang-Xing; Yang-Hong

2015-01-01

To realize practical wide-area quantum communication, a satellite-to-ground network with partially entangled states is developed in this paper. For efficiency and security reasons, the existing method of quantum communication in distributed wireless quantum networks with partially entangled states cannot be applied directly to the proposed quantum network. Based on this point, an efficient and secure quantum communication scheme with partially entangled states is presented. In our scheme, the source node performs teleportation only after an end-to-end entangled state has been established by entanglement swapping with partially entangled states. Thus, the security of quantum communication is guaranteed. The destination node recovers the transmitted quantum bit with the help of an auxiliary quantum bit and specially defined unitary matrices. Detailed calculations and simulation analyses show that the probability of successfully transferring a quantum bit in the presented scheme is high. In addition, the auxiliary quantum bit provides a heralded mechanism for successful communication. Based on the critical components that are presented in this article an efficient, secure, and practical wide-area quantum communication can be achieved. (paper)

Application of Stochastic variational method with correlated Ground States to coulombic systems

Energy Technology Data Exchange (ETDEWEB)

Usukura, Junko; Suzuki, Yasuyuki [Niigata Univ. (Japan); Varga, K.

1998-07-01

Positronium molecule, Ps{sub 2} has not been found experimentally yet, and it has been believed theoretically that Ps{sub 2} has only one bound state with L = 0. We predicted the existence of new bound state of Ps{sub 2}, which is the excited state with L = 1 and comes from Pauli principle, by Stochastic variational method. There are two decay mode with respect to Ps{sub 2}(P); one is pair annihilation and another is electric dipole (E1) transition to the ground state. While it is difficult to tell {gamma}-ray caused by annihilation of Ps{sub 2} from that of Ps since both of them have same energy, Energy (4.94 eV) of the photon emitted in E1 transition is specific enough to distinguish from other spectra. Then the excited state is one of clues to observe Ps{sub 2}. (author)

The crystal structure of TeCl3+AuCl4-

International Nuclear Information System (INIS)

Jones, P.G.; Jentsch, D.; Schwarzmann, E.

1986-01-01

TeCl 3 + AuCl 4 - crystallizes in the triclinic space group Panti 1 with a=7.564(2), b=7.720(3), c=8.964(3) A, α=78.26(3), β=88.84(3), γ=89.35(3) 0 , Z=2. The structure was refined to R 0.041 for 1380 reflections. The cation polyhedron, including secondary Te...Cl interactions, is a square pyramid with mean Te-Cl 2.294, Te...Cl 3.028 A. The secondary interactions link the ions to form centrosymmetric (TeCl 3 .AuCl 4 ) 2 dimers. (orig.)

Spectroscopic diagnostics of the vibrational population in the ground state of H2 and D2 molecules

International Nuclear Information System (INIS)

Fantz, U.; Heger, B.

1998-01-01

A diagnostic method has been evaluated for measuring the relative vibrational ground-state population of molecular hydrogen and deuterium. It is based on the analysis of the diagonal Fulcher bands · 3 Π u →a 3 Σ g + ) and the Franck-Condon principle of excitation. The validity of the underlying assumptions was verified by experiments in microwave discharges and the method is recommended for application in divertor plasmas in controlled fusion experiments. By attributing a vibrational temperature T vib to the ground-state electronic level (X 1 Σ g + ) and assuming population via the Franck-Condon principle, the upper Fulcher state vibrational distribution can be derived theoretically with T vib as parameter. Comparison with experimentally derived upper-state population gives the corresponding T vib of the ground state. The Franck-Condon factors for the · 3 Π 1 Σ g + and · 3 Π u →a 3 Σ g + transitions have been calculated for both hydrogen and deuterium from molecular constants using the FCFRKR code. The method has been applied to low pressure H 2 /He and D 2 /He microwave plasmas, showing good agreement of experimentally and theoretically derived upper Fulcher state vibrational distributions. The vibrational temperatures range from 3200 K to 6800 K for H 2 and 2600 K to 4000 K for D 2 · depending on molecular density, pressure and electron temperature, but indicating nearly the same vibrational population for H 2 and D 2 for comparable plasma conditions. (author)

High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

International Nuclear Information System (INIS)

Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam; Singh, Chandan K.; Kabir, Mukul; Thakur, Gohil S.; Haque, Zeba; Gupta, L. C.; Ganguli, Ashok K.

2016-01-01

CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

Energy Technology Data Exchange (ETDEWEB)

Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam, E-mail: goutam@iisermohali.ac.in [Department of Physical Sciences, Indian Institute of Science Education and Research Mohali, Sector 81, S. A. S. Nagar, Manauli PO 140306 (India); Singh, Chandan K.; Kabir, Mukul [Department of Physics, Indian Institute of Science Education and Research, Pune 411008 (India); Thakur, Gohil S.; Haque, Zeba; Gupta, L. C. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Ganguli, Ashok K. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Institute of Nano Science & Technology, Mohali 160064 (India)

2016-06-13

CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

Energy Technology Data Exchange (ETDEWEB)

Chen, Guang-Ping [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Zhi-Yuan [The School of Physics and Mech-tronic Engineering, Sichuan University of Art and Science, DaZhou 635000 (China); Dong, Biao [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Wang, Lin-Xue [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); Zhang, Shou-Gang, E-mail: szhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China)

2015-10-02

We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail.

Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

International Nuclear Information System (INIS)

Chen, Guang-Ping; Zhang, Zhi-Yuan; Dong, Biao; Wang, Lin-Xue; Zhang, Xiao-Fei; Zhang, Shou-Gang

2015-01-01

We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail

Chlorine cycling and fates of 36Cl in terrestrial environments

OpenAIRE

Bastviken, David; Svensson, Teresia; Sandén, Per; Kylin, Henrik

2013-01-01

Chlorine-36 (36Cl), a radioisotope of chlorine (Cl) with a half-life of 301,000 years, is present in some types of nuclear waste and is disposed in repositories for radioactive waste. As the release of 36Cl from such repositories to the near surface environment has to be taken into account it is of interest to predict possible fates of 36Cl under various conditions as a part of the safety assessments of repositories for radioactive waste. This report aims to summarize the state of the art kno...

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.

On the calculation of quantum mechanical ground states from classical geodesic motion on certain spaces of constant negative curvature

International Nuclear Information System (INIS)

Tomaschitz, R.

1989-01-01

We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are recurrent in both directions of the time evolution t → +∞, t → -∞ a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schroedinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories. (orig.)

Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

International Nuclear Information System (INIS)

Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco

2014-01-01

We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength

Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size

Science.gov (United States)

2018-03-01

SiC with Computational Cell Size by Ariana Beste and DeCarlos E Taylor Approved for public release; distribution is unlimited...Laboratory Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size by Ariana Beste...Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

Lifetime measurements of the first 2+ states in 104,106Zr: Evolution of ground-state deformations

Directory of Open Access Journals (Sweden)

F. Browne

2015-11-01

Full Text Available The first fast-timing measurements from nuclides produced via the in-flight fission mechanism are reported. The lifetimes of the first 2+ states in 104,106Zr nuclei have been measured via β-delayed γ-ray timing of stopped radioactive isotope beams. An improved precision for the lifetime of the 21+ state in 104Zr was obtained, τ(21+=2.90−20+25 ns, as well as a first measurement of the 21+ state in 106Zr, τ(21+=2.60−15+20 ns, with corresponding reduced transition probabilities of B(E2;21+→0g.s.+=0.39(2 e2b2 and 0.31(1 e2b2, respectively. Comparisons of the extracted ground-state deformations, β2=0.39(1 (104Zr and β2=0.36(1 (106Zr with model calculations indicate a persistence of prolate deformation. The data show that 104Zr is the most deformed of the neutron-rich Zr isotopes measured so far.

Improvement of pre-treatment method for 36Cl/Cl measurement of Cl in natural groundwater by AMS

International Nuclear Information System (INIS)

Nakata, Kotaro; Hasegawa, Takuma

2011-01-01

Estimation of 36 Cl/Cl by accelerator mass spectrometry (AMS) is a useful method to trace hydrological processes in groundwater. For accurate estimation, separation of SO 4 2- from Cl - in groundwater is required because 36 S affects AMS measurement of 36 Cl. Previous studies utilized the difference in solubility between BaSO 4 and BaCl 2 (BaSO 4 method) to chemically separate SO 4 2- from Cl - . However, the accuracy of the BaSO 4 method largely depends on operator skill, and consequently Cl - recovery is typically incomplete (70-80%). In addition, the method is time consuming (>1 week), and cannot be applied directly to dilute solutions. In this study, a method based on ion-exchange column chromatography (column method) was developed for separation of Cl - and SO 4 2- . Optimum conditions were determined for the diameter and height of column, type and amount of resin, type and concentration of eluent, and flow rate. The recovery of Cl - was almost 100%, which allowed complete separation from SO 4 2- . The separation procedure was short ( 4 methods, and then analyzed by AMS to estimate 36 S counts and 36 Cl/Cl values. 36 S counts in samples processed by the column method were stable and lower than those from the BaSO 4 method. The column method has the following advantages over the BaSO 4 method: (1) complete and stable separation of Cl - and SO 4 2- , (2) less operator influence on results, (3) short processing time ( - , and (5) concentration of Cl - and separation from SO 4 2- in the one system for dilute solutions.

Long-range interactions of excited He atoms with ground-state noble-gas atoms

KAUST Repository

Zhang, J.-Y.; Qian, Ying; Schwingenschlö gl, Udo; Yan, Z.-C.

2013-01-01

The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition

Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2

Directory of Open Access Journals (Sweden)

Ekkehard Krüger

2016-09-01

Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

Mid-infrared picosecond pump-dump-probe and pump-repump-probe experiments to resolve a ground-state intermediate in cyanobacterial phytochrome Cph1.

Science.gov (United States)

van Wilderen, Luuk J G W; Clark, Ian P; Towrie, Michael; van Thor, Jasper J

2009-12-24

Multipulse picosecond mid-infrared spectroscopy has been used to study photochemical reactions of the cyanobacterial phytochrome photoreceptor Cph1. Different photophysical schemes have been discussed in the literature to describe the pathways after photoexcitation, particularly, to identify reaction phases that are linked to photoisomerisation and electronic decay in the 1566-1772 cm(-1) region that probes C=C and C=O stretching modes of the tetrapyrrole chromophore. Here, multipulse spectroscopy is employed, where, compared to conventional visible pump-mid-infrared probe spectroscopy, an additional visible pulse is incorporated that interacts with populations that are evolving on the excited- and ground-state potential energy surfaces. The time delays between the pump and the dump pulse are chosen such that the dump pulse interacts with different phases in the reaction process. The pump and dump pulses are at the same wavelength, 640 nm, and are resonant with the Pr ground state as well as with the excited state and intermediates. Because the dump pulse additionally pumps the remaining, partially recovered, and partially oriented ground-state population, theory is developed for estimating the fraction of excited-state molecules. The calculations take into account the model-dependent ground-state recovery fraction, the angular dependence of the population transfer resulting from the finite bleach that occurs with linearly polarized intense femtosecond optical excitation, and the partially oriented population for the dump field. Distinct differences between the results from the experiments that use a 1 or a 14 ps dump time favor a branching evolution from S1 to an excited state or reconfigured chromophore and to a newly identified ground-state intermediate (GSI). Optical dumping at 1 ps shows the instantaneous induced absorption of a delocalized C=C stretching mode at 1608 cm(-1), where the increased cross section is associated with the electronic ground-state

20 years of ClO measurements in the Antarctic lower stratosphere

Directory of Open Access Journals (Sweden)

G. E. Nedoluha

2016-08-01

Full Text Available We present 20 years (1996–2015 of austral springtime measurements of chlorine monoxide (ClO over Antarctica from the Chlorine Oxide Experiment (ChlOE1 ground-based millimeter wave spectrometer at Scott Base, Antarctica, as well 12 years (2004–2015 of ClO measurements from the Aura Microwave Limb Sounder (MLS. From August onwards we observe a strong increase in lower stratospheric ClO, with a peak column amount usually occurring in early September. From mid-September onwards we observe a strong decrease in ClO. In order to study interannual differences, we focus on a 3-week period from 28 August to 17 September for each year and compare the average column ClO anomalies. These column ClO anomalies are shown to be highly correlated with the average ozone mass deficit for September and October of each year. We also show that anomalies in column ClO are strongly anti-correlated with 30 hPa temperature anomalies, both on a daily and an interannual timescale. Making use of this anti-correlation we calculate the linear dependence of the interannual variations in column ClO on interannual variations in temperature. By making use of this relationship, we can better estimate the underlying trend in the total chlorine (Cly  =  HCl + ClONO2 + HOCl + 2  ×  Cl2 + 2  ×  Cl2O2 + ClO + Cl. The resultant trends in Cly, which determine the long-term trend in ClO, are estimated to be −0.5 ± 0.2, −1.4 ± 0.9, and −0.6 ± 0.4 % year−1, for zonal MLS, Scott Base MLS (both 2004–2015, and ChlOE (1996–2015 respectively. These trends are within 1σ of trends in stratospheric Cly previously found at other latitudes. The decrease in ClO is consistent with the trend expected from regulations enacted under the Montreal Protocol.

Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions

International Nuclear Information System (INIS)

Zhang Yong-Hu; Zhang Xian-Zhou; Tang Li-Yan; Shi Ting-Yun; Mitroy Jim

2012-01-01

The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S 1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σ n f (2) gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)

Composite model approach to the 2He4 nucleus ground state

International Nuclear Information System (INIS)

Mehrotra, I.; Agarwal, B.K.

1986-12-01

Assuming that the nucleons are (πμ) composite systems the helium nucleus is compared to a molecule consisting of four hydrogen-like atoms where pions are like nuclei and muons are like electrons. Ground state energy of 2 He 4 nucleus has been estimated in the framework of valence-bond method. Good agreement with the experimental value can be obtained if it is assumed that μ + μ - coupling is 3% stronger than the μ ± μ ± coupling. (author). 11 refs, 1 tab

Fast Ground State Manipulation of Neutral Atoms in Microscopic Optical Traps

International Nuclear Information System (INIS)

Yavuz, D.D.; Kulatunga, P.B.; Urban, E.; Johnson, T.A.; Proite, N.; Henage, T.; Walker, T.G.; Saffman, M.

2006-01-01

We demonstrate Rabi flopping at MHz rates between ground hyperfine states of neutral 87 Rb atoms that are trapped in two micron sized optical traps. Using tightly focused laser beams we demonstrate high fidelity, site specific Rabi rotations with cross talk on neighboring sites separated by 8 μm at the level of 10 -3 . Ramsey spectroscopy is used to measure a dephasing time of 870 μs, which is ≅5000 times longer than the time for a π/2 pulse

Does the ground-state resonance of 10Li overlap neutron threshold

International Nuclear Information System (INIS)

McVoy, K.W.; Van Isacker, P.

1994-01-01

Recent measurements suggest that the ground state of 10 Li is a resonance which may well be wide enough to overlap the (n + 9 Li) threshold. In this context we recall some of the curious properties of resonances located near threshold and entered from a non-decay channel, including their asymmetry and the fact that the peak observed in the cross section occurs at neither the R-matrix nor the S-matrix energy, but rather between the two. Because of these and other complications, it does not seem likely that either the l-value of the resonance or the energy of the corresponding state can accurately be determined form the shape of the resonance peak alone. (authors). 5 refs., 4 figs., 2 tabs

Evaluation of upper and lower bounds to energy eigenvalues in Shoenberg's perturbation-theory ground state by means of partitioning technique

International Nuclear Information System (INIS)

Logrado, P.G.; Vianna, J.D.M.

Upper and lower bounds for the energy eigenvalues is Schoenberg's perturbation-theory ground state are studied. After a review of the characteristic features of the partitioning techniques the perturbative expansion proposed by Schoenberg is generated from an exact operator equation. The upper and lower bounds for the ground state eigenvalue are derived by using reaction and wave operators concepts, the bracketing function and operator inequalities. (Author) [pt

Ground-state energy of the interacting Bose gas in two dimensions: An explicit construction

International Nuclear Information System (INIS)

Beane, Silas R.

2010-01-01

The isotropic scattering phase shift is calculated for nonrelativistic bosons interacting at low energies via an arbitrary finite-range potential in d space-time dimensions. Scattering on a (d-1)-dimensional torus is then considered, and the eigenvalue equation relating the energy levels on the torus to the scattering phase shift is derived. With this technology in hand, and focusing on the case of two spatial dimensions, a perturbative expansion is developed for the ground-state energy of N identical bosons which interact via an arbitrary finite-range potential in a finite area. The leading nonuniversal effects due to range corrections and three-body forces are included. It is then shown that the thermodynamic limit of the ground-state energy in a finite area can be taken in closed form to obtain the energy per particle in the low-density expansion by explicitly summing the parts of the finite-area energy that diverge with powers of N. The leading and subleading finite-size corrections to the thermodynamic limit equation of state are also computed. Closed-form results--some well known, others perhaps not--for two-dimensional lattice sums are included in an Appendix.

Magnetic anisotropy in the Kitaev model systems Na2IrO3 and RuCl3

Science.gov (United States)

Chaloupka, Jiří; Khaliullin, Giniyat

2016-08-01

We study the ordered moment direction in the extended Kitaev-Heisenberg model relevant to honeycomb lattice magnets with strong spin-orbit coupling. We utilize numerical diagonalization and analyze the exact cluster ground states using a particular set of spin-coherent states, obtaining thereby quantum corrections to the magnetic anisotropy beyond conventional perturbative methods. It is found that the quantum fluctuations strongly modify the moment direction obtained at a classical level and are thus crucial for a precise quantification of the interactions. The results show that the moment direction is a sensitive probe of the model parameters in real materials. Focusing on the experimentally relevant zigzag phases of the model, we analyze the currently available neutron-diffraction and resonant x-ray-diffraction data on Na2IrO3 and RuCl3 and discuss the parameter regimes plausible in these Kitaev-Heisenberg model systems.

Determination of the equilibrium constant of FeZrCl6 formation from FeCl3 and ZrCl4

International Nuclear Information System (INIS)

Berdonosov, S.S.; Kharisov, B.I.; Nikitin, M.I.

1992-01-01

Equilibrium pressures of chlorine formed in the course of reaction FeCl 3 +ZrCl 4 ↔ FeZrCl 6 +0.5 Cl 2 were determined at the temperatures of 250-325 deg C. The values of equilibrium constant K p of the reaction mentioned at the temperatures of 250, 275, 300 and 325 deg were calculated, taking into consideration the determined values of p Cl2 and literature data on equilibrium pressures of ZrCl 4 and FeCl 3 vapours

The Ground State Energy of a Dilute Bose Gas in Dimension $n\\geq 3$

DEFF Research Database (Denmark)

Aaen, Anders Gottfred