Solid-state photoelectrochemical H2 generation with gaseous reactants
International Nuclear Information System (INIS)
Iwu, Kingsley O.; Galeckas, Augustinas; Kuznetsov, Andrej Yu.; Norby, Truls
2013-01-01
Photocurrent and H 2 production were demonstrated in an all solid-state photoelectrochemical cell employing gaseous methanol and water vapour at the photoanode. Open circuit photovoltage of around −0.4 V and short circuit photocurrent of up to 250 μA/cm 2 were obtained. At positive bias, photocurrent generation was limited by the irradiance, i.e., the amount of photogenerated charge carriers at the anode. Time constants and impedance spectra showed an electrochemical capacitance of the cell of about 15 μF/cm 2 in the dark, which increased with increasing irradiance. With only water vapour at the anode, the short circuit photocurrent was about 6% of the value with gaseous methanol and water vapour. The photoanode and electrocatalyst on carbon paper support were affixed to the proton conducting membrane using Nafion ® as adhesive, an approach that yielded photocurrents up to 15 times better than that of a cell assembled by hot-pressing, in spite of the overall cell resistance of the latter being up to five times less than that of the former. This is attributed, at least partially, to reactants being more readily available at the photoanode of the better performing cell
Zrelli, K; Barilero, T; Cavatore, E; Berthoumieux, H; Le Saux, T; Croquette, V; Lemarchand, A; Gosse, C; Jullien, L
2011-04-01
Biological samples exhibit huge molecular diversity over large concentration ranges. Titrating a given compound in such mixtures is often difficult, and innovative strategies emphasizing selectivity are thus demanded. To overcome limitations inherent to thermodynamics, we here present a generic technique where discrimination relies on the dynamics of interaction between the target of interest and a probe introduced in excess. Considering an ensemble of two-state exchanging reactants submitted to temperature modulation, we first demonstrate that the amplitude of the out-of-phase concentration oscillations is maximum for every compound involved in a reaction whose equilibrium constant is equal to unity and whose relaxation time is equal to the inverse of the excitation angular frequency. Taking advantage of this feature, we next devise a highly specific detection protocol and validate it using a microfabricated resistive heater and an epifluorescence microscope, as well as labeled oligonucleotides to model species displaying various dynamic properties. As expected, quantification of a sought for strand is obtained even if interfering reagents are present in similar amounts. Moreover, our approach does not require any separation and is compatible with imaging. It could then benefit some of the numerous binding assays performed every day in life sciences.
Friedrich, Manuel; Stefanelli, Ulisse
2018-06-01
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.
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
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...
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
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
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
The reactants equation of state for the tri-amino-tri-nitro-benzene (TATB) based explosive PBX 9502
Aslam, Tariq D.
2017-07-01
The response of high explosives (HEs), due to mechanical and/or thermal insults, is of great importance for both safety and performance. A major component of how an HE responds to these stimuli stems from its reactant equation of state (EOS). Here, the tri-amino-tri-nitro-benzene based explosive PBX 9502 is investigated by examining recent experiments. Furthermore, a complete thermal EOS is calibrated based on the functional form devised by Wescott, Stewart, and Davis [J. Appl. Phys. 98, 053514 (2005)]. It is found, by comparing to earlier calibrations, that a variety of thermodynamic data are needed to sufficiently constrain the EOS response over a wide range of thermodynamic state space. Included in the calibration presented here is the specific heat as a function of temperature, isobaric thermal expansion, and shock Hugoniot response. As validation of the resulting model, isothermal compression and isentropic compression are compared with recent experiments.
Quantum state specific reactant preparation in a molecular beam by rapid adiabatic passage
Chadwick, Helen; Hundt, P. Morten; van Reijzen, Maarten E.; Yoder, Bruce L.; Beck, Rainer D.
2014-01-01
Highly efficient preparation of molecules in a specific rovibrationally excited state for gas/surface reactivity measurements is achieved in a molecular beam using tunable infrared (IR) radiation from a single mode continuous wave optical parametric oscillator (cw-OPO). We demonstrate that with appropriate focusing of the IR radiation, molecules in the molecular beam crossing the fixed frequency IR field experience a Doppler tuning that can be adjusted to achieve complete population inversion of a two-level system by rapid adiabatic passage (RAP). A room temperature pyroelectric detector is used to monitor the excited fraction in the molecular beam and the population inversion is detected and quantified using IR bleaching by a second IR-OPO. The second OPO is also used for complete population transfer to an overtone or combination vibration via double resonance excitation using two spatially separated RAP processes.
Cvitaš, Marko T; Althorpe, Stuart C
2013-08-14
We extend a recently developed wave packet method for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] to include the Chebyshev propagator. The method uses the further partitioned approach to reactant-product decoupling, which uses artificial decoupling potentials to partition the coordinate space of the reaction into separate reactant, product, and transition-state regions. Separate coordinates and basis sets can then be used that are best adapted to each region. We derive improved Chebyshev partitioning formulas which include Mandelshtam-and-Taylor-type decoupling potentials, and which are essential for the non-unitary discrete variable representations that must be used in 4-atom reactive scattering calculations. Numerical tests on the fully dimensional OH + H2 → H2O + H reaction for J = 0 show that the new version of the method is as efficient as the previously developed split-operator version. The advantages of the Chebyshev propagator (most notably the ease of parallelization for J > 0) can now be fully exploited in state-to-state reactive scattering calculations on 4-atom reactions.
Ground states of quantum spin systems
International Nuclear Information System (INIS)
Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.
1978-07-01
The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume
International Nuclear Information System (INIS)
Fukuto, M.; Kevan, S.D.
1997-01-01
The ability to form an amorphous reaction intermediate by the low temperature interdiffusion of a modulated elemental reactant is shown to be a function of the overall composition as well as elemental layer thicknesses in the niobium-selenium system. For niobium-rich reactants, an amorphous reaction intermediate was observed to form upon low temperature annealing of reactants with modulation thicknesses less than 60 A. Further annealing of the amorphous intermediates led to the crystallization of Nb 2 Se, Nb 5 Se 4 or Nb 3 Se 4 depending upon the overall composition of the amorphous intermediate. Modulated elemental reactants with overall compositions containing more than two-thirds selenium were found to heterogeneously nucleate NbSe 2 at the reacting interfaces. The formation of the thermodynamically expected compounds Nb 2 Se 3 , NbSe 3 , and Nb 2 Se 9 at their respective compositions required extended high temperature annealing to react the dichalcogenide with the remaining elemental reactants. A striking difference between the evolution of the low angle diffraction patterns in these two composition regimes suggests the differences in the reaction kinetics result from a composition dependence of the diffusion coefficients. (orig.)
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.)
Equalization equations in reactant resolution
Indian Academy of Sciences (India)
Unknown
given partitioning of the system in physical or functional space. The most frequently ... Then, the inter-reactant equilibrium is considered. The ... Global equilibrium. Even though the chemical potential in the case of global equilibrium is equalized by definition (see (1)), we repeat here the proof, for the current needs, using.
Cvitaš, Marko T; Althorpe, Stuart C
2011-01-14
We extend to full dimensionality a recently developed wave packet method [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H(2) → H(2)O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.
Cavity optomechanics -- beyond the ground state
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.
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...
Rearrangements in ground and excited states
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;
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.)
Trapping cold ground state argon atoms.
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).
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.)
Rearrangements in ground and excited states
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.
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
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...
Ground states of a spin-boson model
International Nuclear Information System (INIS)
Amann, A.
1991-01-01
Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined
A Model Ground State of Polyampholytes
International Nuclear Information System (INIS)
Wofling, S.; Kantor, Y.
1998-01-01
The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3
Ground-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.
Ground state of high-density matter
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.
Is the ground state of Yang-Mills theory Coulombic?
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...
Is the ground state of Yang-Mills theory Coulombic?
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.
Neutrino ground state in a dense star
International Nuclear Information System (INIS)
Kiers, K.; Tytgat, M.H.
1998-01-01
It has recently been argued that long range forces due to the exchange of massless neutrinos give rise to a very large self-energy in a dense, finite-ranged, weakly charged medium. Such an effect, if real, would destabilize a neutron star. To address this issue we have studied the related problem of a massless neutrino field in the presence of an external, static electroweak potential of finite range. To be precise, we have computed to one loop the exact vacuum energy for the case of a spherical square well potential of depth α and radius R. For small wells, the vacuum energy is reliably determined by a perturbative expansion in the external potential. For large wells, however, the perturbative expansion breaks down. A manifestation of this breakdown is that the vacuum carries a non-zero neutrino charge. The energy and neutrino charge of the ground state are, to a good approximation for large wells, those of a neutrino condensate with chemical potential μ=α. Our results demonstrate explicitly that long-range forces due to the exchange of massless neutrinos do not threaten the stability of neutron stars. copyright 1998 The American Physical Society
On the ground state of Yang-Mills theory
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
International Nuclear Information System (INIS)
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-01-01
Highlights: → The ground state overlap for sets of meson potential trial states is measured. → Non-uniform gluonic distributions are probed via Wilson loop operator. → The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.
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)
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
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)
Classical many-particle systems with unique disordered ground 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.
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.
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
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
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....
On the ground state of Yang-Mills theory
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-08-01
We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.
Ground State Energy of the Modified Nambu-Goto String
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
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.
Approximating the ground state of gapped quantum spin systems
Energy Technology Data Exchange (ETDEWEB)
Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL
2009-01-01
We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.
The 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.)
Theory of ground state factorization in quantum cooperative systems.
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.
Ground-Water Availability in the 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.
Complex nonlinear behaviour of a fixed bed reactor with reactant recycle
DEFF Research Database (Denmark)
Recke, Bodil; Jørgensen, Sten Bay
1999-01-01
The fixed bed reactor with reactant recycle investigated in this paper can exhibit periodic solutions. These solutions bifurcate from the steady state in a Hopf bifurcation. The Hopf bifurcation encountered at the lowest value of the inlet concentration turns the steady state unstable and marks......,that the dynamic behaviour of a fixed bed reactor with reactant recycle is much more complex than previously reported....
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.
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
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.
Probing quantum frustrated systems via factorization of the ground state.
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.
Fast Preparation of Critical Ground States Using Superluminal Fronts
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 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.
Measurement of the ground-state hyperfine splitting of antihydrogen
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.
Coherent Control of Ground State NaK Molecules
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
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.
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
Skocek, Oliver; Uiberacker, Christoph; Jakubetz, Werner
2011-06-30
A computational investigation of HCN → HNC isomerization in the electronic ground state by one- and few-cycle infrared pulses is presented. Starting from a vibrationally pre-excited reagent state, isomerization yields of more than 50% are obtained using single one- to five-cycle pulses. The principal mechanism includes two steps of population transfer by dipole-resonance (DR), and hence, the success of the method is closely linked to the polarity of the system and, in particular, the stepwise change of the dipole moment from reactant to transition state and on to products. The yield drops massively if the diagonal dipole matrix elements are artificially set to zero. In detail, the mechanism includes DR-induced preparation of a delocalized vibrational wavepacket, which traverses the barrier region and is finally trapped in the product well by DR-dominated de-excitation. The excitation and de-excitation steps are triggered by pulse lobes of opposite field direction. As the number of optical cycles is increased, the leading field lobes prepare a vibrational superposition state by off-resonant ladder climbing, which is then subjected to the three steps of the principal isomerization mechanism. DR excitation is more efficient from a preformed vibrational wavepacket than from a molecular eigenstate. The entire process can be loosely described as Tannor-Kosloff-Rice type transfer mechanism on a single potential surface effected by a single pulse, individual field lobes assuming the roles of pump- and dump-pulses. Pre-excitation to a transient wavepacket can be enhanced by applying a separate, comparatively weak few-cycle prepulse, in which the prepulse prepares a vibrational wavepacket. The two-pulse setup corresponds to a double Tannor-Kosloff-Rice control scheme on a single potential surface.
Ground state of the parallel double quantum dot system.
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.
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...
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
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
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)
Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen
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.
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 ...
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.)
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.
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...
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
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.
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
Coherent-state representation for the QCD ground state
International Nuclear Information System (INIS)
Celenza, L.S.; Ji, C.; Shakin, C.M.
1987-01-01
We make use of the temporal gauge to construct a coherent state which is meant to describe the gluon condensate in the QCD vacuum under the assumption that the condensate is in a zero-momentum mode. The state so constructed is a color singlet and will yield finite, nonperturbative vacuum expectation values such as . (This matrix element is found to have a value of about 0.012 GeV 4 in QCD sum-rule studies.)
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
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
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.
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
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
Photoionization of furan from the ground and excited electronic 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.
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
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
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
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.
Electronic and ground state properties of ThTe
Energy Technology Data Exchange (ETDEWEB)
Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)
2016-05-06
The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.
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)
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
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.
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
Sideband cooling of micromechanical motion to the quantum ground state.
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.
Study of ground state optical transfer for ultracold alkali dimers
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).
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
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
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.
Ground-State Structures of Ice at High-Pressures
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...
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
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
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
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.
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
Line list for the ground state of CaF
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.
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
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
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
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.
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.
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.
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
Ground-state properties of neutron magic nuclei
Energy Technology Data Exchange (ETDEWEB)
Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Ground 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
Towards 6Li-40K ground state molecules
International Nuclear Information System (INIS)
Brachmann, Johannes Felix Simon
2013-01-01
The production of a quantum gas with strong long - range dipolar interactions is a major scientific goal in the research field of ultracold gases. In their ro - vibrational ground state Li-K dimers possess a large permanent dipole moment, which could possibly be exploited for the realization of such a quantum gas. A production of these molecules can be achieved by the association of Li and K at a Feshbach resonance, followed by a coherent state transfer. In this thesis, detailed theoretical an experimental preparations to achieve state transfer by means of Stimulated Raman Adiabatic Passage (STIRAP) are described. The theoretical preparations focus on the selection of an electronically excited molecular state that is suitable for STIRAP transfer. In this context, molecular transition dipole moments for both transitions involved in STIRAP transfer are predicted for the first time. This is achieved by the calculation of Franck-Condon factors and a determination of the state in which the 6 Li- 40 K Feshbach molecules are produced. The calculations show that state transfer by use of a single STIRAP sequence is experimentally very well feasible. Further, the optical wavelengths that are needed to address the selected states are calculated. The high accuracy of the data will allow to carry out the molecular spectroscopy in a fast and efficient manner. Further, only a comparatively narrow wavelength tuneability of the spectroscopy lasers is needed. The most suitable Feshbach resonance for the production of 6 Li- 40 K molecules at experimentally manageable magnetic field strengths is occurring at 155 G. Experimentally, this resonance is investigated by means of cross-dimensional relaxation. The application of the technique at various magnetic field strengths in the vicinity of the 155 G Feshbach resonance allows a determination of the resonance position and width with so far unreached precision. This reveals the production of molecules on the atomic side of the resonance
Electromagnetic properties of the three-nucleon ground state
International Nuclear Information System (INIS)
Strueve, W.
1985-01-01
The electromagnetic form factors of the three-nucleon ground state are calculated on the base of an exact solution of the Faddeev equations. In a Hilbert space of nucleons and a possible Δ-isobar the effects of a non-perturbative description of the Δ-isobar on the magnetic form factors are studied. Pure nucleonic current operators with two- and three-particle character can be described in the extended Hilbert space by simpler one-body operators. Additionally nonrelativistic meson-exchange corrections due to π and ρ exchange are calculated consistently with the requirements of current conservation. Further relativistic corrections are estimated on selected examples. The calculations yield a total magnetic contribution of the Δ-isobar which is smaller than hitherto assumed, a static approximation of the Δ propagation is proved as inadmissible and must be rejected. Together with the meson-exchange corrections a well agreement with the experimental data at low momentum transfers results. Especially the magnetic moments and magnetization radii can be explained. For higher momentum transfers the results show the importance of further corrections. The regard of selected relativistic corrections leads to a good description of the experimental magnetic form factors. Also by this way the position of the minimum and the height of the second maximum in the 3 He charge form factor can be explained. The comparison with the latest experimental results reveals furthermore unresolved problems in the description of the 3 H charge form factor. (orig.) [de
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.
Anomalous Ground State of the Electrons in Nano-confined Water
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
Derivation of novel human ground state naive pluripotent stem cells.
Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H
2013-12-12
Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation
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.
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)
Optimized RVB states of the 2-d antiferromagnet: ground state and excitation spectrum
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.
Mathematical aspects of ground state tunneling models in luminescence materials
International Nuclear Information System (INIS)
Pagonis, Vasilis; Kitis, George
2015-01-01
Luminescence signals from a variety of natural materials have been known to decrease with storage time at room temperature due to quantum tunneling, a phenomenon known as anomalous fading. This paper is a study of several mathematical aspects of two previously published luminescence models which describe tunneling phenomena from the ground state of a donor–acceptor system. It is shown that both models are described by the same type of integral equation, and two new analytical equations are presented. The first new analytical equation describes the effect of anomalous fading on the dose response curves (DRCs) of naturally irradiated samples. The DRCs in the model were previously expressed in the form of integral equations requiring numerical integration, while the new analytical equation can be used immediately as a tool for analyzing experimental data. The second analytical equation presented in this paper describes the anomalous fading rate (g-Value per decade) as a function of the charge density in the model. This new analytical expression for the g-Value is tested using experimental anomalous fading data for several apatite crystals which exhibit high rate of anomalous fading. The two new analytical results can be useful tools for analyzing anomalous fading data from luminescence materials. In addition to the two new analytical equations, an explanation is provided for the numerical value of a constant previously introduced in the models. - Highlights: • Comparative study of two luminescence models for feldspars. • Two new analytical equations for dose response curves and anomalous fading rate. • The numerical value z=1.8 of previously introduced constant in models explained.
Tricriticality for dimeric Coulomb molecular crystals in ground state
Travěnec, Igor; Šamaj, Ladislav
2017-12-01
We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential. The dimer centers form a two-dimensional rectangular lattice with the aspect ratio α\\in [0, 1] and each dimer is allowed to rotate around its center. The previous numerical simulations, made for the more general Yukawa interaction, indicate that only two basic dimer configurations can appear: either all dimers are parallel or they have two different angle orientations within alternating (checkerboard) sublattices. As the dimer size increases, two second-order phase transitions, related to two kinds of the symmetry breaking in dimer’s orientations, were reported. In this paper, we use a recent analytic method based on an expansion of the interaction energy in Misra functions which converges quickly and provides an analytic derivation of the critical behaviour. Our main result is that there exists a specific aspect ratio of the rectangular lattice α^*=0.714 106 840 000 71\\ldots which divides the space of model’s phases onto two distinct regions. If the lattice aspect ratio α>α* , we recover both types of the second-order phase transitions and find that they are of mean-field type with the critical exponent β = 1/2 . If 0.711 535≤slantα<α* , the phase transition associated with the discontinuity of dimer’s angles on alternating sublattices becomes of first order. For α=α* , the first- and second-order phase transitions meet at the tricritical point, characterized by the different critical index β = 1/4 . Such phenomenon is known from literature about the Landau theory of one-component fields, but in our two-component version the scenario is more complicated: the component which is already in the symmetry-broken state at the tricritical point also interferes and exhibits unexpectedly the mean-field singular
International Nuclear Information System (INIS)
Bakule, Pavel; Sukhorukov, Oleksandr; Matsuda, Yasuyuki; Pratt, Francis; Gumplinger, Peter; Momose, Takamasa; Torikai, Eiko; Fleming, Donald
2009-01-01
Stimulated Raman pumping (SRP) is used to produce H 2 in its first vibrational state, in order to measure, for the first time, the Mu+H 2 *(v=1)→MuH+H reaction rate at room temperature, as a prototypical example of new directions in gas-phase muonium chemistry, utilizing the pulsed muon beam and a new dedicated laser system at the RIKEN/RAL Laboratory. Reported here is a preliminary result but the final results are expected to provide definitive new tests of reaction rate theory on the highly accurate H 3 potential energy surface. The major difficulty in this experiment, compared to the standard SRP process, is to ensure a homogeneous excitation over a volume of several cm 3 and of sufficient intensity to ensure a measurable Mu relaxation rate. The techniques used to accomplish this are described. The experiment utilizes the 2nd harmonic output of a Nd:YAG laser (532 nm) with pulse energies up to 500 mJ at a repetition rate of 25 Hz. Different optical setups have been constructed and tested in order to optimize the number of laser-pumped H 2 molecules and their overlap with the stopping profile of the muon beam in the reaction cell (total volume ∼100x40x4mm 3 ). The first result of this experiment gives a measured relaxation rate due to laser excitation of λ*=0.085±0.051μs -1 , consistent with theory but limited by both low statistics and particularly a high background relaxation rate.
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....
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.
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
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
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
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.
Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics
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
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
Stanis, Ronald J.; Lambert, Timothy N.
2016-12-06
An apparatus of an aspect includes a fuel cell catalyst layer. The fuel cell catalyst layer is operable to catalyze a reaction involving a fuel reactant. A fuel cell gas diffusion layer is coupled with the fuel cell catalyst layer. The fuel cell gas diffusion layer includes a porous electrically conductive material. The porous electrically conductive material is operable to allow the fuel reactant to transfer through the fuel cell gas diffusion layer to reach the fuel cell catalyst layer. The porous electrically conductive material is also operable to conduct electrons associated with the reaction through the fuel cell gas diffusion layer. An electrically conductive polymer material is coupled with the fuel cell gas diffusion layer. The electrically conductive polymer material is operable to limit transfer of the fuel reactant to the fuel cell catalyst layer.
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.
Arsenic in Ground Water of the United States
... Team More Information Arsenic in groundwater of the United States Arsenic in groundwater is largely the result of ... Gronberg (2011) for updated arsenic map. Featured publications United States Effects of human-induced alteration of groundwater flow ...
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
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)
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
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
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
Combustion flame-plasma hybrid reactor systems, and chemical reactant sources
Kong, Peter C
2013-11-26
Combustion flame-plasma hybrid reactor systems, chemical reactant sources, and related methods are disclosed. In one embodiment, a combustion flame-plasma hybrid reactor system comprising a reaction chamber, a combustion torch positioned to direct a flame into the reaction chamber, and one or more reactant feed assemblies configured to electrically energize at least one electrically conductive solid reactant structure to form a plasma and feed each electrically conductive solid reactant structure into the plasma to form at least one product is disclosed. In an additional embodiment, a chemical reactant source for a combustion flame-plasma hybrid reactor comprising an elongated electrically conductive reactant structure consisting essentially of at least one chemical reactant is disclosed. In further embodiments, methods of forming a chemical reactant source and methods of chemically converting at least one reactant into at least one product are disclosed.
Theoretical Grounds of Formation of the Efficient State Economic Policy
Directory of Open Access Journals (Sweden)
Semyrak Oksana S.
2013-12-01
Full Text Available The article conducts historical and analytical analysis of views on the role of state administration in the sphere of economic relations by various economic directions in order to allocate traditional and newest essential reference points of the modern theory of state regulation of economy. It identifies specific features of modern models of economic policy that envisage setting goals by the state, selection of relevant efficient tools and mathematic function, which would describe dependencies between them. It considers the concept of the basic theory of economic policy of Jan Tinbergen, its advantages and shortcomings. It studies prerequisites and conducts analysis of the modern concept of the role of state in economy as a subject of the market. It considers the modern concept of economic socio-dynamics, pursuant to which the main task of the state is maximisation of social usefulness and permanent improvement of the Pareto-optimal. It considers the “socio-dynamic multiplicator” notion, which envisages availability of three main components: social effect from activity of the state, yearning of individuals for creation of something new and availability of formal and informal institutions that united first two elements.
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
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
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
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
Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.
Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo
2010-02-26
This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.
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
Fermionic molecular dynamics for ground states and collisions of nuclei
International Nuclear Information System (INIS)
Feldmeier, H.; Bieler, K.; Schnack, J.
1994-08-01
The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)
Magnetic excitations in intermediate valence semiconductors with singlet ground state
International Nuclear Information System (INIS)
Kikoin, K.A.; Mishchenko, A.S.
1994-01-01
The explanation of the origin inelastic peaks in magnetic neutron scattering spectra of the mixed-valent semiconductor SmB 6 is proposed. It is shown that the excitonic theory of intermediate valence state not only gives the value of the peak frequency but also explains the unusual angular dependence of intensity of inelastic magnetic scattering and describes the dispersion of magnetic excitations in good agreement with experiment
Ground state magnetic properties of Fe nanoislands on Cu(111)
International Nuclear Information System (INIS)
Kishi, Tomoya; David, Melanie; Nakanishi, Hiroshi; Kasai, Hideaki; Dino, Wilson Agerico; Komori, Fumio
2005-01-01
We investigate magnetic properties of Fe nanoislands on Cu(111) in the relaxed structure within the density functional theory. We observe that the nanoislands exhibit the ferromagnetic properties with large magnetic moment. We find that the change in the magnetic moment of each Fe atom is induced by deposition on Cu(111) and structure relaxation of Fe nanoislands. Moreover, we examine the stability of ferromagnetic states of Fe nanoislands by performing the total energy calculations. (author)
Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet
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.
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)
Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.
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).
g-factor of the ground state of 73Se
International Nuclear Information System (INIS)
Nishimura, Katsuhiko; Ohya, Susumu; Mutsuro, Naoshi
1987-01-01
Nuclear magnetic resonance on oriented 73 Se in an iron host has been observed at about 7mK. From resonance-shift measurement, the magnetic hyperfine-splitting frequency μ M , g-factor and magnetic hyperfine field were derived as μ M =102.61(3)MH z , |g(9/2 + )|=0.188(16) and B HF ( 73 SeFe)=716(81)kG. The experimental values of the g-factors of the g 9/2 neutron states, in the neighborhood of the neutron number 40, are compared with the theoretical values based on the core-polarization model. (author)
Engineering an all-optical route to ultracold molecules in their vibronic ground state
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...
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.
Non-typical fluorescence studies of excited and ground state proton and hydrogen transfer
Gil, Michał; Kijak, Michał; Piwonski, Hubert Marek; Herbich, Jerzy; Waluk, Jacek
2017-01-01
Fluorescence studies of tautomerization have been carried out for various systems that exhibit single and double proton or hydrogen translocation in various environments, such as liquid and solid condensed phases, ultracold supersonic jets, and finally, polymer matrices with single emitters.We focus on less explored areas of application of fluorescence for tautomerization studies, using porphycene, a porphyrin isomer, as an example. Fluorescence anisotropy techniques allow investigations of self-exchange reactions, where the reactant and product are formally identical. Excitation with polarized light makes it possible to monitor tautomerization in single molecules and to detect their three-dimensional orientation. Analysis of fluorescence from single vibronic levels of jet-isolated porphycene not only demonstrates coherent tunneling of two internal protons, but also indicates that the process is vibrational mode-specific. Next, we present bifunctional proton donoracceptor systems, molecules that are able, depending on the environment, to undergo excited state single intramolecular or double intermolecular proton transfer. For molecules that have donor and acceptor groups located in separate moieties linked by a single bond, excited state tautomerization can be coupled to mutual twisting of the two subunits.
Non-typical fluorescence studies of excited and ground state proton and hydrogen transfer
Gil, Michał
2017-02-03
Fluorescence studies of tautomerization have been carried out for various systems that exhibit single and double proton or hydrogen translocation in various environments, such as liquid and solid condensed phases, ultracold supersonic jets, and finally, polymer matrices with single emitters.We focus on less explored areas of application of fluorescence for tautomerization studies, using porphycene, a porphyrin isomer, as an example. Fluorescence anisotropy techniques allow investigations of self-exchange reactions, where the reactant and product are formally identical. Excitation with polarized light makes it possible to monitor tautomerization in single molecules and to detect their three-dimensional orientation. Analysis of fluorescence from single vibronic levels of jet-isolated porphycene not only demonstrates coherent tunneling of two internal protons, but also indicates that the process is vibrational mode-specific. Next, we present bifunctional proton donoracceptor systems, molecules that are able, depending on the environment, to undergo excited state single intramolecular or double intermolecular proton transfer. For molecules that have donor and acceptor groups located in separate moieties linked by a single bond, excited state tautomerization can be coupled to mutual twisting of the two subunits.
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
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.)
Quantum ground state and single-phonon control of a mechanical resonator.
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.
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.
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
Ground water share in supplying domestic water in Khartoum state
International Nuclear Information System (INIS)
Mohammed, M. E. A.
2010-10-01
In this research study of the sources of groundwater from wells and stations that rely on the national authority for urban water in the state of Khartoum, this study includes three areas, namely the Khartoum area, North Khartoum and Omdurman area. This research evaluate and identify the sources of groundwater from wells and stations and find out the productivity of wells and underground stations. The study period were identified from 2004 to 2008 during this commoners were Alabaralgeoffip Knowledge Production and stations from the water. The methods used in this study was to determine the sources of groundwater from wells and stations in the three areas with the knowledge of the percentage in each year and the total amount of water produced from wells and stations in Khartoum, North Khartoum and Omdurman it is clear from this study that the percentage of productivity in the annual increase to varying degrees in floater from 2004 to 2008 and also clear that the Omdurman area depends on groundwater wells over a maritime area of stations based on stations with more and more consumption of Khartoum and the sea. Also been identified on the tank top and bottom of the tank where the chemical properties and physical properties after the identification of these qualities and characteristics have been identified the quantity and quality of water produced from wells and stations. (Author)
Ground state properties of MnB{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Winter, Jan Lennart; Steinki, Nico; Schulze Grachtrup, Dirk; Menzel, Dirk; Suellow, Stefan [Institut fuer Physik der Kondensierten Materie, TU Braunschweig (Germany); Knappschneider, Arno; Albert, Barbara [Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie, TU Darmstadt (Germany)
2016-07-01
Recently, single crystalline MnB{sub 4} was synthesized for the first time, yielding microscale crystals with dimensions of the order of 200 μm. Based on band structure calculations, it was argued that the material is semiconducting as result of a Peierls distortion. Conversely, in a study of polycrystalline material it was concluded that the material is a weakly ferromagnetic metal. To establish if MnB{sub 4} is a semiconductor we have carried out single crystal four point resistivity measurements. For this purpose a setup for measuring microscale samples was developed and characterized. Qualitatively, we find semiconducting behavior (increasing resistivity for decreasing temperature), although a band gap could not be derived because of a non-linear Arrhenius plot. Our data are consistent with MnB{sub 4} being a pseudogap/small gap material as proposed. A pronounced sample dependence of the transport properties points to the presence of impurity states. For the single crystals no ferromagnetic signatures could be obtained, suggesting an extrinsic cause of it in polycrystalline material.
Stability and related properties of vacua and ground states
International Nuclear Information System (INIS)
Wreszinski, Walter F.; Jaekel, Christian D.
2008-01-01
We consider the formal non-relativistic limit (nrl) of the :φ 4 : s+1 relativistic quantum field theory (rqft), where s is the space dimension. Following the work of R. Jackiw [R. Jackiw, in: A. Ali, P. Hoodbhoy (Eds.), Beg Memorial Volume, World Scientific, Singapore, 1991], we show that, for s = 2 and a given value of the ultraviolet cutoff κ, there are two ways to perform the nrl: (i) fixing the renormalized mass m 2 equal to the bare mass m 0 2 ; (ii) keeping the renormalized mass fixed and different from the bare mass m 0 2 . In the (infinite-volume) two-particle sector the scattering amplitude tends to zero as κ → ∞ in case (i) and, in case (ii), there is a bound state, indicating that the interaction potential is attractive. As a consequence, stability of matter fails for our boson system. We discuss why both alternatives do not reproduce the low-energy behaviour of the full rqft. The singular nature of the nrl is also nicely illustrated for s = 1 by a rigorous stability/instability result of a different nature
Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region 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
Construction of ground-state preserving sparse lattice models for predictive materials simulations
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.
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.
Synthesis of new thermoelectrics using modulated elemental reactants
Energy Technology Data Exchange (ETDEWEB)
Hornbostel, M D; Sellinschegg, H; Johnson, D C
1997-07-01
A series of new, metastable ternary crystalline compounds with the skutterudite crystal structure have been synthesized using modulated elemental reactants. The initial reactants are made up of multiple repeats of a {approximately}25 {angstrom} thick unit containing elemental layers of the desired ternary metal, iron and antimony. Low temperature annealing (150 C) results in interdiffusion of the elemental layers to form amorphous reaction intermediates. Annealing these intermediates at temperatures between 200 C and 250 C results in exothermic crystallization of the desired skutterudite crystal structure. Most of the new compounds prepared are only kinetically stable, decomposing exothermically to form thermodynamically more stable mixtures of binary compounds and elements. Low angle x-ray diffraction studies show that the resulting films are exceedingly smooth. These films have an ideal geometry for measuring properties of importance for thermoelectric devices--the Seebeck coefficient and the electrical conductivity. Thermal conductivity can be measured using a modification of the 3{omega} technique of Cahill. Samples can be produced rapidly, allowing for systematic screening and subsequent optimization as a function of composition and doping levels.
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.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
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.
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.
Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model
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.
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
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.
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.
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.
Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling
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.
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
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
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
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....
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
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
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.)
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.)
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.
Trapping cold ground state argon atoms for sympathetic cooling of molecules
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...
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
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
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
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
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.
Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.
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.
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
Energies of the ground state and first excited 0 sup + state in an exactly solvable pairing model
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.)
Predicting Upscaled Behavior of Aqueous Reactants in Heterogeneous Porous Media
Wright, E. E.; Hansen, S. K.; Bolster, D.; Richter, D. H.; Vesselinov, V. V.
2017-12-01
When modeling reactive transport, reaction rates are often overestimated due to the improper assumption of perfect mixing at the support scale of the transport model. In reality, fronts tend to form between participants in thermodynamically favorable reactions, leading to segregation of reactants into islands or fingers. When such a configuration arises, reactions are limited to the interface between the reactive solutes. Closure methods for estimating control-volume-effective reaction rates in terms of quantities defined at the control volume scale do not presently exist, but their development is crucial for effective field-scale modeling. We attack this problem through a combination of analytical and numerical means. Specifically, we numerically study reactive transport through an ensemble of realizations of two-dimensional heterogeneous porous media. We then employ regression analysis to calibrate an analytically-derived relationship between reaction rate and various dimensionless quantities representing conductivity-field heterogeneity and the respective strengths of diffusion, reaction and advection.
Polyimide resin composites via in situ polymerization of monomeric reactants
Cavano, P. J.
1974-01-01
Thermo-oxidatively stable polyimide/graphite-fiber composites were prepared using a unique in situ polymerization of monomeric reactants directly on reinforcing fibers. This was accomplished by using an aromatic diamine and two ester-acids in a methyl alcohol solvent, rather than a previously synthesized prepolymer varnish, as with other A-type polyimides. A die molding procedure was developed and a composite property characterization conducted with high modulus graphite fiber tow. Flexure, tensile, compressive, and shear tests were conducted at temperatures from 72 to 650 F on laminates before and after exposures at the given temperatures in an air environment for times up to 1000 hours. The composite material was determined to be oxidatively, thermally, and hydrolytically stable.
Rayleigh approximation to ground state of the Bose and Coulomb glasses
Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.
2015-01-01
Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417
Electron-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
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.
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.)
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
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
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 ...
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
Ground states and formal duality relations in the Gaussian core model
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
Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores
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.
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
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 ...
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.
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.
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.
Patterns of the ground states in the presence of random interactions : Nucleon systems
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
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
Ground state structures and properties of Si3Hn (n= 1–6) clusters
Indian Academy of Sciences (India)
The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of ...
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
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.
Long-range interactions of excited He atoms with ground-state noble-gas atoms
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
A nonlinear programming approach to lower bounds for the ground-state energy of helium
International Nuclear Information System (INIS)
Porras, I.; Feldmann, D.M.; King, F.W.
1999-01-01
Lower-bound estimates for the ground-state energy of the helium atom are determined using nonlinear programming techniques. Optimized lower bounds are determined for single-particle, radially correlated, and general correlated wave functions. The local nature of the method employed makes it a very severe test of the accuracy of the wave function
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
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.
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
Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well
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.
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.
Global optimization of proteins using a dynamical lattice model: Ground states and energy landscapes
Dressel, F.; Kobe, S.
2004-01-01
A simple approach is proposed to investigate the protein structure. Using a low complexity model, a simple pairwise interaction and the concept of global optimization, we are able to calculate ground states of proteins, which are in agreement with experimental data. All possible model structures of small proteins are available below a certain energy threshold. The exact lowenergy landscapes for the trp cage protein (1L2Y) is presented showing the connectivity of all states and energy barriers.
Czech Academy of Sciences Publication Activity Database
Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín
2008-01-01
Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008
Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.
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
Ground state shape and crossing of near spherical and deformed bands in 182Hg
International Nuclear Information System (INIS)
Ma, W.C.; Ramayya, A.V.; Hamilton, J.H.; Robinson, S.J.; Barclay, M.E.; Zhao, K.; Cole, J.D.; Zganjar, E.F.; Spejewski, E.H.
1983-01-01
The energy levels of 182 Hg have been identified for the first time through comparison of in-beam studies of the reactions 156 154 Gd( 32 S,4n) 184 182 Hg. Levels up to 12 + in 182 Hg were established from γ-γ coincidence and singles measurement. The data establish that the ground state shape is near spherical, and that the ground band is crossed by a well deformed band at 4 + . In contrast to IBA model predictions that the deformed band will rise in energy in 182 Hg compared to 184 Hg, the energies of the deformed levels in 182 Hg continue to drop. 7 references
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
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.
Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.
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.
Computational Modelling of Thermal Stability in a Reactive Slab with Reactant Consumption
Directory of Open Access Journals (Sweden)
O. D. Makinde
2012-01-01
Full Text Available This paper investigates both the transient and the steady state of a one-step nth-order oxidation exothermic reaction in a slab of combustible material with an insulated lower surface and an isothermal upper surface, taking into consideration reactant consumption. The nonlinear partial differential equation governing the transient reaction-diffusion problem is solved numerically using a semidiscretization finite difference technique. The steady-state problem is solved using a perturbation technique together with a special type of the Hermite-Padé approximants. Graphical results are presented and discussed quantitatively with respect to various embedded parameters controlling the systems. The crucial roles played by the boundary conditions in determining the thermal ignition criticality are demonstrated.
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
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.
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.
Non-Gaussian ground-state deformations near a black-hole singularity
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.
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
Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.
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.
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
Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy
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 $\
Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy
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.
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.
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.
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 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.
Ground-state candidate for the classical dipolar kagome Ising antiferromagnet
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.
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.
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.
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)
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
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
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.
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
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)
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
Induced quadrupolar singlet ground state of praseodymium in a modulated pyrochlore
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.
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
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.
CSIR Research Space (South Africa)
de Clercq, L
2010-09-01
Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...
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.
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
Spin-polarized ground state and exact quantization at ν=5/2
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.
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
The Ground State Energy of a Dilute Bose Gas in Dimension $n\\geq 3$
DEFF Research Database (Denmark)
Aaen, Anders Gottfred
We consider a Bose gas in spatial dimension n≥3 with a repulsive, radially symmetric two-body potential V. In the limit of low density ρ, the ground state energy per particle in the thermodynamic limit is shown to be (n−2)|Sn−1|an−2ρ, where |Sn−1| denotes the surface measure of the unit sphere...... in Rn, and a is the scattering length of V. Furthermore, for smooth and compactly supported two-body potentials, we derive an upper bound to the ground state energy with a correction term (1+γ)8π4a6ρ2|ln(a4ρ)| in 4 dimensions, where 0... dimensions. Finally, we use a grand canonical construction to give a simplified proof of the second order upper bound to the Lee-Huang-Yang formula, a result first obtained by Yau and Yin. We also test this method in 4 dimensions, but with a negative outcome....
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)
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
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.
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
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
International Nuclear Information System (INIS)
Farasat, M; Golzan, M M; Shojaei, S H R; Morini, F; Deleuze, M S
2016-01-01
The electronic structure, electron binding energy spectrum and (e, 2e) momentum distributions of aniline have been theoretically predicted at an electron impact energy of 1.500 keV on the basis of Born–Oppenheimer molecular dynamical simulations, in order to account for thermally induced nuclear motions in the initial electronic ground state. Most computed momentum profiles are rather insensitive to thermally induced alterations of the molecular structure, with the exception of the profiles corresponding to two ionization bands at electron binding energies comprised between ∼10.0 and ∼12.0 eV (band C) and between ∼16.5 and ∼20.0 eV (band G). These profiles are found to be strongly influenced by nuclear dynamics in the electronic ground state, especially in the low momentum region. The obtained results show that thermal averaging smears out most generally the spectral fingerprints that are induced by nitrogen inversion. (paper)
International Nuclear Information System (INIS)
Desplanques, B.
1989-12-01
The concept of nucleon in nuclei has often been referred to in recent literature. What it is used for is rarely precised however. In this paper, it is shown (or reminded) that the nucleon in nuclei is a model dependent object. As an illustration, it is shown that nuclear matter in its ground state may be described to a good approximation, if not exactly, by an independent particle state and that the on-shell G-matrix used in calculating its binding energy gets its effective character from that of those particles. The expression of these particles in terms of free nucleon operators is given
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 properties of 4'-N,N-dimethylaminoflavonol in the ground and excited 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.
Prospects for studies of ground-state proton decays with the Holifield Radioactive Ion Beam Facility
International Nuclear Information System (INIS)
Toth, K.S.
1994-01-01
By using radioactive ions from the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory it should be possible to identify many new ground-state proton emitters in the mass region from Sn to Pb. During this production and search process the limits of stability on the proton-rich side of the nuclidic chart will be delineated for a significant fraction of medium-weight elements and our understanding of the proton-emission process will be expanded and improved
Ground-state triply and doubly heavy baryons in a relativistic three-quark model
International Nuclear Information System (INIS)
Martynenko, A.P.
2008-01-01
Mass spectra of the ground-state baryons consisting of three or two heavy (b or c) and one light (u,d,s) quarks are calculated in the framework of the relativistic quark model and the hyperspherical expansion. The predictions of masses of the triply and doubly heavy baryons are obtained by employing the perturbation theory for the spin-independent and spin-dependent parts of the three-quark Hamiltonian
On the ground state and infrared divergences of Goldstone bosons in two dimensions
International Nuclear Information System (INIS)
Jevicki, A.
1977-01-01
The O(N) invariant Goldstone field theory is studied in two dimensions where rigorous theorems forbid the occurrence of spontaneous symmetry breaking. It is agreed that for computation of the ground state energy at weak coupling it is still the standard Goldstone perturbation expansion that is applicable. This happens due to cancellation of infrared divergences and this fact is demonstrated explicitly at the two-loop level. (Auth.)
Ground state representation of the infinite one-dimensional Heisenberg ferromagnet. Pt. 2
International Nuclear Information System (INIS)
Babbitt, D.; Thomas, L.
1977-01-01
In its ground state representation, the infinite, spin 1/2 Heisenberg chain provides a model for spin wave scattering, which entails many features of the quantum mechanical N-body problem. Here, we give a complete eigenfunction expansion for the Hamiltonian of the chain in this representation, for all numbers of spin waves. Our results resolve the questions of completeness and orthogonality of the eigenfunctions given by Bethe for finite chains, in the infinite volume limit. (orig.) [de
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
Hydrogen-like atom in laser field: Invariant atomic parameters in the ground state
International Nuclear Information System (INIS)
Bondarev, I.V.; Kuten, S.A.
1994-07-01
The invariant atomic parameters (dynamical vector and tensor polarizabilities) of hydrogen-like atom in the ground 1S 1/2 state are calculated analytically by means of the Laplace transform of the radial Schroedinger equation. The obtained analytical expressions have been written in the compact form as a sum of linear and squared combinations of Gauss hypergeometric functions 2 F 1 . The frequency dependence of the invariant atomic parameters is analyzed. (author). 24 refs, 1 fig
International Nuclear Information System (INIS)
Radozycki, T.
1990-01-01
The properties of the virtual cloud around the hydrogen atom in the ground state are studied with the use of quantum field theory methods. The relativistic expression for the electromagnetic energy density around the atom, with the electron spin taken into account, is obtained. The distribution of the angular momentum contained in the cloud and the self-interaction kernel for the electrons bound in atom are also investigated. (author)
Ground-state projection multigrid for propagators in 4-dimensional SU(2) gauge fields
International Nuclear Information System (INIS)
Kalkreuter, T.
1991-09-01
The ground-state projection multigrid method is studied for computations of slowly decaying bosonic propagators in 4-dimensional SU(2) lattice gauge theory. The defining eigenvalue equation for the restriction operator is solved exactly. Although the critical exponent z is not reduced in nontrivial gauge fields, multigrid still yields considerable speedup compared with conventional relaxation. Multigrid is also able to outperform the conjugate gradient algorithm. (orig.)
Penn State University ground software support for X-ray missions.
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.
Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.
Husain, Viqar; Qureshi, Babar
2016-02-12
The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.
Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States
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.
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
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 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.
Emergent Ising degrees of freedom above a double-stripe magnetic ground state
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.
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.
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)
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
Frequency dependent polarizabilities for the ground state of H2, HD, and D2
International Nuclear Information System (INIS)
Rychlewski, J.
1983-01-01
A variation-perturbation method has been employed to calculate the dynamic dipole polarizability for the ground state of the hydrogen molecule. The explicit correlated electronic wave functions were used. The averaged values of α(#betta#) and #betta#(#betta#) for several vibration-rotation states of HD and D 2 are presented. Similar values for H 2 have also been calculated and were used to test the efficiency of the method and the validity of the assumption applied in the present calculation. The agreement of the present theoretical results with the existing experimental data is found to be satisfactory
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.
Studies of photoionization processes from ground-state and excited-state atoms and molecules
International Nuclear Information System (INIS)
Ederer, D.L.; Parr, A.C.; West, J.B.
1982-01-01
Recent triply-differential photoelectron spectroscopy experiments designed for the study of correlation effects in atoms and molecules are described. Final-state symmetry of the n=2 state of helium has been determined. The non-Franck-Condon behavior of vibrational branching ratios and large variations of the angular asymmetry parameter has been observed for shape resonances and autoionizing resonances in CO and other molecules. Recent observations of the photoionization of excited sodium atoms are also described
Quantifying confidence in density functional theory predictions of magnetic ground 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
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
McMahon, Brandon W; Perez, Jesus Paulo L; Yu, Jiang; Boatz, Jerry A; Anderson, Scott L
2014-11-26
A reactant-assisted mechanochemical method was used to produce copious nanoparticles from malleable/ductile metals, demonstrated here for aluminum, iron, and copper. The milling media is intentionally degraded via a reactant-accelerated wear process, where the reactant aids particle production by binding to the metal surfaces, enhancing particle production, and reducing the tendency toward mechanochemical (cold) welding. The mechanism is explored by comparing the effects of different types of solvents and solvent mixtures on the amount and type of particles produced. Particles were functionalized with oleic acid to aid in particle size separation, enhance dispersion in hydrocarbon solvents, and protect the particles from oxidation. For aluminum and iron, the result is air-stable particles, but for copper, the suspended particles are found to dissolve when exposed to air. Characterization was performed using electron microscopy, dynamic light scattering, Fourier transform infrared spectroscopy, solid state nuclear magnetic resonance, and X-ray photoelectron spectroscopy. Density functional theory was used to examine the nature of carboxylic acid binding to the aluminum surface, confirming the dominance of bridging bidentate binding.
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
Hydrochemical and isotopic study of the Botucatu aquifer ground waters in Sao Paulo State
International Nuclear Information System (INIS)
Silva, R.B.G. da.
1983-01-01
The process controlling chemical composition of ground water,its origin and apparent age as well as, the natural flow rate of the water in Botucatu aquifer in state of Sao Paulo, Brazil, have been investigated using hydrochemical and environmental isotopic ( 18 O, 2 H, 13 C, 14 C) Technics. The main recharge process is assumed to be the infiltration of rain water in the aquifer outcrop area. The progressive confining conditions with the increasing depth of the top of the aquifer layer makes the ground water temperature slowly greater. The recent magnesium and sodium bicarbonated waters changes first to sodium bicarbonated and then to sodium chloride-sulfated waters which are oldest found out in the research area(around 30.000 years ago). The mean Darcy permeability estimated on basis of 14 C and hydraulic gradient data is 2.6x10 -5 m/s. 9 maps (author) [pt
Jailaubekov, Askat E.; Song, Sang-Hun; Vengris, Mikas; Cogdell, Richard J.; Larsen, Delmar S.
2010-02-01
The hypothesis that S∗ is a vibrationally-excited ground-state population is tested and discarded for two carotenoid samples: β-carotene in solution and rhodopin glucoside embedded in the light harvesting 2 protein from Rhodopseudomonas acidophila. By demonstrating that the transient absorption signals measured in both systems that are induced by broadband (1000 cm -1) and narrowband (50 cm -1) excitation pulses are near identical and hence bandwidth independent, the impulsive stimulated Raman scattering mechanism proposed as the primary source for S∗ generation is discarded. To support this conclusion, previously published multi-pulse pump-dump-probe signals [17] are revisited to discard secondary mechanisms for S∗ formation.
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.
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.
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.
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.
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
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.
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.
International Nuclear Information System (INIS)
Alberty, R.A.; Oppenheim, I.
1993-01-01
When temperature, pressure, and the partial pressure of a reactant are fixed, the criterion of chemical equilibrium can be expressed in terms of the transformed Gibbs energy G' that is obtained by using a Legendre transform involving the chemical potential of the reactant that is fixed. For reactions of ideal gases, the most natural variables to use in the fundamental equation are T, P', and P B , where P' is the partial pressure of the reactants other than the one that is fixed and P B is the partial pressure of the reactant that is fixed. The fundamental equation for G' yields the expression for the transformed entropy S', and a transformed enthalpy can be defined by the additional Legendre transform H'=G'+TS'. This leads to an additional form of the fundamental equation. The calculation of transformed thermodynamic properties and equilibrium compositions is discussed for a simple system and for a general multireaction system. The change, in a reaction, of the binding of the reactant that is at a specified pressure can be calculated using one of the six Maxwell equations of the fundamental equation in G'
Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe
Radich, A. J.; Garrett, P. E.; Allmond, J. M.; Andreoiu, C.; Ball, G. C.; Bianco, L.; Bildstein, V.; Chagnon-Lessard, S.; Cross, D. S.; Demand, G. A.; Diaz Varela, A.; Dunlop, R.; Finlay, P.; Garnsworthy, A. B.; Hackman, G.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Leach, K. G.; Michetti-Wilson, J.; Orce, J. N.; Rajabali, M. M.; Rand, E. T.; Starosta, K.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wang, Z. M.; Wood, J. L.; Wong, J.; Williams, S. J.; Yates, S. W.
2015-04-01
The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8 π γ -ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+→0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study, B (E 2 ;23+→02+) =78 (13 ) W.u. and B (E 2 ;24+→03+) =53 (12 ) W.u. were determined. The 03+ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te (3He,n )124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.
A grounded theory of young tennis players use of music to manipulate emotional state.
Bishop, Daniel T; Karageorghis, Costas I; Loizou, Georgios
2007-10-01
The main objectives of this study were (a) to elucidate young tennis players' use of music to manipulate emotional states, and (b) to present a model grounded in present data to illustrate this phenomenon and to stimulate further research. Anecdotal evidence suggests that music listening is used regularly by elite athletes as a preperformance strategy, but only limited empirical evidence corroborates such use. Young tennis players (N = 14) were selected purposively for interview and diary data collection. Results indicated that participants consciously selected music to elicit various emotional states; frequently reported consequences of music listening included improved mood, increased arousal, and visual and auditory imagery. The choice of music tracks and the impact of music listening were mediated by a number of factors, including extramusical associations, inspirational lyrics, music properties, and desired emotional state. Implications for the future investigation of preperformance music are discussed.
International Nuclear Information System (INIS)
Savolainen, Janne; Buckup, Tiago; Hauer, Juergen; Jafarpour, Aliakbar; Serrat, Carles; Motzkus, Marcus; Herek, Jennifer L.
2009-01-01
Ultrafast relaxation of a carotenoid in an artificial light-harvesting complex has been studied by transient absorption spectroscopy. The transient signal amplitudes at several wavelengths as well as the amplitudes of the underlying species associated spectra (SAS) are analysed for several excitation energies ranging over more than two orders of magnitude (10 nJ/pulse up to 3000 nJ/pulse). Our analysis shows that the contribution from the so-called S* signal on the long-wavelength side of the first allowed S 0 → S 2 transition has a markedly different excitation energy dependence and saturation behaviour than the electronic excited state S 1 . These observations are modelled and explained in terms of a two-photon excitation of a vibrationally hot ground state via an impulsive stimulated Raman scattering (ISRS). The experimental observations of the varying pulse energy dependencies of different excited state species are supported by an analysis based on a density-matrix formalism
Ground-water recharge in the arid and semiarid southwestern 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
High Fidelity Preparation of a Single Atom in Its 2D Center of Mass Ground State
Sompet, Pimonpan; Fung, Yin Hsien; Schwartz, Eyal; Hunter, Matthew D. J.; Phrompao, Jindaratsamee; Andersen, Mikkel F.
2017-04-01
Complete control over quantum states of individual atoms is important for the study of the microscopic world. Here, we present a push button method for high fidelity preparation of a single 85Rb atom in the vibrational ground state of tightly focused optical tweezers. The method combines near-deterministic preparation of a single atom with magnetically-insensitive Raman sideband cooling. We achieve 2D cooling in the radial plane with a ground state population of 0.85, which provides a fidelity of 0.7 for the entire procedure (loading and cooling). The Raman beams couple two sublevels (| F = 3 , m = 0 〉 and | F = 2 , m = 0 〉) that are indifferent to magnetic noise to first order. This leads to long atomic coherence times, and allows us to implement the cooling in an environment where magnetic field fluctuations prohibit previously demonstrated variations. Additionally, we implement the trapping and manipulation of two atoms confined in separate dynamically reconfigurable optical tweezers, to study few-body dynamics.
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.
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.
Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3
Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen
2015-03-01
The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.
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.)
Isospin mixing in the ground state of sup 5 sup 2 Mn
Schuurmans, P; Phalet, T; Severijns, N; Vereecke, B; Versyck, S
2000-01-01
The presence of isospin mixing into the ground state of sup 5 sup 2 Mn was studied via anisotropic positron emission from nuclei. With this method the isospin forbidden Fermi-component in the Gamow-Teller dominated beta decay was determined. It is shown that sample purity and the control of positron scattering is of vital importance. Comparison between theory and experiment shows that shell model calculations of the isospin mixing probability deviate by a factor three to seven from experiment. For more recent Hartree-Fock-RPA based calculations the difference is over two orders of magnitude.
Directory of Open Access Journals (Sweden)
Zhigang Hu
2014-01-01
Full Text Available In this paper, we apply the method of the Nehari manifold to study the fractional differential equation (d/dt((1/2 0Dt-β(u′(t+(1/2 tDT-β(u′(t= f(t,u(t, a.e. t∈[0,T], and u0=uT=0, where 0Dt-β, tDT-β are the left and right Riemann-Liouville fractional integrals of order 0≤β<1, respectively. We prove the existence of a ground state solution of the boundary value problem.
Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation
International Nuclear Information System (INIS)
Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio
2003-01-01
We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse
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
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)
Existence of a ground state for the confined hydrogen atom in non-relativistic QED
International Nuclear Information System (INIS)
Amour, Laurent; Faupin, Jeremy
2008-01-01
We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literature, we explain how to verify some properly chosen binding conditions which lead to the existence of a ground state for our model, and for all values of the fine-structure constant
Ground-state properties of a dilute homogeneous Bose gas of hard disks in two dimensions
International Nuclear Information System (INIS)
Mazzanti, F.; Polls, A.; Fabrocini, A.
2005-01-01
The energy and structure of a dilute hard-disks Bose gas are studied in the framework of a variational many-body approach based on a Jastrow correlated ground-state wave function. The asymptotic behaviors of the radial distribution function and the one-body density matrix are analyzed after solving the Euler equation obtained by a free minimization of the hypernetted chain energy functional. Our results show important deviations from those of the available low density expansions, already at gas parameter values x∼0.001. The condensate fraction in 2D is also computed and found generally lower than the 3D one at the same x
Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties
Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo-Wei; Wu, Jishan
2014-01-01
Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.
Topological Invariants and Ground-State Wave functions of Topological Insulators on a Torus
Directory of Open Access Journals (Sweden)
Zhong Wang
2014-01-01
Full Text Available We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric θ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.
Resonant Ion Pair Formation in Electron Collisions with Ground State Molecular Ions
International Nuclear Information System (INIS)
Zong, W.; Dunn, G.H.; Djuric, N.; Greene, C.H.; Neau, A.; Zong, W.; Larsson, M.; Al-Khalili, A.; Neau, A.; Derkatch, A.M.; Vikor, L.; Shi, W.; Rosen, S.; Le Padellec, A.; Danared, H.; Ugglas, M. af
1999-01-01
Resonant ion pair formation from collisions of electrons with ground state diatomic molecular ions has been observed and absolute cross sections measured. The cross section for HD + is characterized by an abrupt threshold at 1.9thinspthinspeV and 14 resolved peaks in the range of energies 0≤E≤14 eV . The dominant mechanism responsible for the structures appears to be resonant capture and stabilization, modified by two-channel quantum interference. Data on HF + show structure correlated with photoionization of HF and with dissociative recombination of electrons with this ion. copyright 1999 The American Physical Society
Light-cone distribution amplitudes of the ground state bottom baryons in HQET
Energy Technology Data Exchange (ETDEWEB)
Ali, A.; Wang, W. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Hambrock, C. [Technische Univ. Dortmund (Germany); Parkhomenko, A.Ya. [P.G. Demidov Yaroslavl State Univ., Yaroslavl (Russian Federation)
2012-12-15
We provide the definition of the complete set of light-cone distribution amplitudes (LCDAs) for the ground state heavy bottom baryons with the spin-parities J{sup P}=1/2{sup +} and J{sup P}=3/2{sup +} in the heavy quark limit. We present the renormalization effects on the twist-2 light-cone distribution amplitudes and use the QCD sum rules to compute the moments of twist-2, twist-3, and twist-4 LCDAs. Simple models for the heavy baryon distribution amplitudes are analyzed with account of their scale dependence.
The ground state energy of a bound polaron in the presence of a magnetic field
Energy Technology Data Exchange (ETDEWEB)
Zorkani, I [International Centre for Theoretical Physics, Trieste (Italy); Belhissi, R [Faculte des Sciences Dhar Mahraz, Fes (Morocco). Dept. de Physique
1995-09-01
A theoretical calculation for the ground state energy of a bound polaron as a function of the magnetic field is presented. The theory is based on a variational approach using a trial wave function proposed by Devreese et al. in the absence of the magnetic field. It was shown that his function is adequate for all electron - phonon coupling {alpha} and all parameter {gamma}{sub 0} which is the ratio between the L.O. phonon energy and the Colombian one. Analytical results are obtained in the weak coupling limit. (author). 27 refs, 4 figs, 1 tab.
Positive ground state solutions to Schrodinger-Poisson systems with a negative non-local term
Directory of Open Access Journals (Sweden)
Yan-Ping Gao
2015-04-01
Full Text Available In this article, we study the Schrodinger-Poisson system $$\\displaylines{ -\\Delta u+u-\\lambda K(x\\phi(xu=a(x|u|^{p-1}u, \\quad x\\in\\mathbb{R}^3, \\cr -\\Delta\\phi=K(xu^{2},\\quad x\\in\\mathbb{R}^3, }$$ with $p\\in(1,5$. Assume that $a:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ and $K:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ are nonnegative functions and satisfy suitable assumptions, but not requiring any symmetry property on them, we prove the existence of a positive ground state solution resolved by the variational methods.
Simulations of ground state fluctuations in mean-field Ising spin glasses
International Nuclear Information System (INIS)
Boettcher, Stefan
2010-01-01
The scaling of fluctuations in the distribution of ground state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the extremal optimization heuristic across a range of different models on sparse and dense graphs. These models exhibit very diverse behaviors, and an asymptotic extrapolation is often complicated by higher-order corrections in size. The clearest picture, in fact, emerges from the study of graph bipartitioning, a combinatorial optimization problem closely related to spin glasses. Asides from two-spin interactions with discrete bonds, we also consider problems with Gaussian bonds and three-spin interactions, which behave quite differently
Ground state solutions for Choquard type equations with a singular potential
Directory of Open Access Journals (Sweden)
Tao Wang
2017-02-01
Full Text Available This article concerns the Choquard type equation $$ -\\Delta u+V(xu=\\Big(\\int_{\\mathbb{R}^N}\\frac{|u(y|^p}{|x-y|^{N-\\alpha}}dy\\Big |u|^{p-2}u,\\quad x\\in \\mathbb{R}^N, $$ where $N\\geq3$, $\\alpha\\in ((N-4_+,N$, $2\\leq p <(N+\\alpha/(N-2$ and V(x is a possibly singular potential and may be unbounded below. Applying a variant of the Lions' concentration-compactness principle, we prove the existence of ground state solution of the above equations.
Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties
Sun, Zhe
2014-08-08
Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.
Ground-State Band and Deformation of the Z = 102 Isotope N 254
International Nuclear Information System (INIS)
Reiter, P.; Khoo, T.L.; Lister, C.J.; Seweryniak, D.; Ahmad, I.; Alcorta, M.; Carpenter, M.P.; Cizewski, J.A.; Davids, C.N.; Gervais, G.; Greene, J.P.; Henning, W.F.; Janssens, R.V.; Lauritsen, T.; Siem, S.; Sonzogni, A.A.; Sullivan, D.; Uusitalo, J.; Wiedenhoever, I.; Amzal, N.; Butler, P.A.; Chewter, A.J.; Greenlees, P.T.; Herzberg, R.; Jones, G.D.; Cizewski, J.A.; Ding, K.Y.; Fotiades, N.; Fox, J.D.; Korten, W.; Leino, M.; Vetter, K.; Siem, S.
1999-01-01
The ground-state band of the Z=102 isotope 254 No has been identified up to spin 14, indicating that the nucleus is deformed. The deduced quadrupole deformation, β=0.27 , is in agreement with theoretical predictions. These observations confirm that the shell-correction energy responsible for the stability of transfermium nuclei is partly derived from deformation. The survival of 254 No up to spin 14 means that its fission barrier persists at least up to that spin. copyright 1999 The American Physical Society
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
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)
Directory of Open Access Journals (Sweden)
R. Vlijm, I. S. Eliëns, J. -S. Caux
2016-10-01
Full Text Available Pumping a finite energy density into a quantum system typically leads to `melted' states characterized by exponentially-decaying correlations, as is the case for finite-temperature equilibrium situations. An important exception to this rule are states which, while being at high energy, maintain a low entropy. Such states can interestingly still display features of quantum criticality, especially in one dimension. Here, we consider high-energy states in anisotropic Heisenberg quantum spin chains obtained by splitting the ground state's magnon Fermi sea into separate pieces. Using methods based on integrability, we provide a detailed study of static and dynamical spin-spin correlations. These carry distinctive signatures of the Fermi sea splittings, which would be observable in eventual experimental realizations. Going further, we employ a multi-component Tomonaga-Luttinger model in order to predict the asymptotics of static correlations. For this effective field theory, we fix all universal exponents from energetics, and all non-universal correlation prefactors using finite-size scaling of matrix elements. The correlations obtained directly from integrability and those emerging from the Luttinger field theory description are shown to be in extremely good correspondence, as expected, for the large distance asymptotics, but surprisingly also for the short distance behavior. Finally, we discuss the description of dynamical correlations from a mobile impurity model, and clarify the relation of the effective field theory parameters to the Bethe Ansatz solution.
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.
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...
Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H
2013-10-07
The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.
Calculation of the ground and excited states of the Ne2 molecule by the variational cellular method
International Nuclear Information System (INIS)
Dias, A.M.; Rosato, A.
1981-07-01
The potential curves for the ground state 1 Σ + sub(g) and for the first singlet excited state 1 Σ + sub (u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 Σ + sub (u) are calculated. (Author) [pt
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....
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
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)
Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State
Sun, Zhe
2014-08-19
ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the ground state. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical ground state and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption
Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach
Energy Technology Data Exchange (ETDEWEB)
Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E., E-mail: stepanov@depni.sinp.msu.ru [Moscow State University, Faculty of Physics (Russian Federation); Tretyakova, T. Yu. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)
2015-12-15
Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the ground state multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.
A comparative icMRCI study of some NO+, NO and NO- electronic ground state properties
International Nuclear Information System (INIS)
Polak, R.; Fiser, J.
2004-01-01
Potential energy, electric field gradient (EFG) at both nuclei, and electric dipole moment functions for the electronic ground states of NO + , NO and NO - were calculated at the internally contracted multireference configuration interaction (icMRCI) level using augmented correlation-consistent basis sets. The changes in the EFG's with internuclear separation R were used to interpret the character of bonding in the triad of NO species. The vibrational dependences of the electric properties were estimated and the EFG's were employed to determine the 14 N nuclear quadrupole coupling constants. The effects of the choice of the basis set and reference configuration space were investigated. While the results obtained for NO + and NO served primarily to assess the quality of calculations by comparison with available experimental and theoretical data, new information was obtained on NO - , including electric property functions and some notions about the existence of metastable states
Electronic and structural ground state of heavy alkali metals at high pressure
Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.
2015-02-01
Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.
Effects of ground state correlations on the structure of odd-mass 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 quasiparticle and phonon operators, used to describe them, are built of fermions and as a consequence they are not ideal bosons. The correct treatment of this problem requires calculation of the exact commutators between the quasiparticle and phonon operators and in this way to take into account the Pauli principle corrections. In addition to the correlations due to the quasiparticle interaction in the ground-state influence the single-particle fragmentation as well. In this article, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned above. As an illustration of our approach, calculations of the structure of the low-lying states in the odd-mass nuclei 131-137 Ba have been performed
Ground state and elementary excitations of a model valence-fluctuation system
International Nuclear Information System (INIS)
Brandow, B.H.
1979-01-01
The nature of the valence fluctuation problem is described, and motivations are given for an Anderson-lattice model Hamiltonian. A simple trial wave function is posed for the ground state, and the variational problem is solved. This demonstrates clearly that there is no Kondo-like divergence; the present concentrated Kondo problem is thus more simple mathematically than the sngle-impurity problem. Elementary excitations are studies by the Green's function techniques of Zubarev and Hubbard. Quenching of local moments and a large specific heat are found at low temperatures. The quasi-particle spectrum exhibits a gap, but epsilon/sub F/ does not lie in this gap. The insulation-like feature of SmB 6 , SmS, and TmSe at very low temperatures is explained in terms of a strongly reduced mobility for states near the gap, and reasons are given why this feature is not observed in other valence-fluctuation compounds. 73 references
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
Energy Technology Data Exchange (ETDEWEB)
Ellis, J. Michael; Altman, Michael D.; Cash, Brandon; Haidle, Andrew M.; Kubiak, Rachel L.; Maddess, Matthew L.; Yan, Youwei; Northrup, Alan B. (Merck)
2016-12-08
Optimization of a series of highly potent and kinome selective carbon-linked carboxamide spleen tyrosine kinase (Syk) inhibitors with favorable drug-like properties is described. A pervasive Ames liability in an analogous nitrogen-linked carboxamide series was obviated by replacement with a carbon-linked moiety. Initial efforts lacked on-target potency, likely due to strain induced between the hinge binding amide and solvent front heterocycle. Consideration of ground state and bound state energetics allowed rapid realization of improved solvent front substituents affording subnanomolar Syk potency and high kinome selectivity. These molecules were also devoid of mutagenicity risk as assessed via the Ames test using the TA97a Salmonella strain.
Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo
2012-11-13
The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.
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
The use of quadratic forms in the calculation of ground state electronic structures
International Nuclear Information System (INIS)
Keller, Jaime; Weinberger, Peter
2006-01-01
There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches
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.
Electron pumping of the ground state of 21Ne. Transfers and multiple diffusion processes
International Nuclear Information System (INIS)
Stoeckel, F.; Lombardi, M.
1978-01-01
The electron-pumping process of the ground state of 21 Ne has been studied. It is demonstrated how in a neon cell at a pressure of 10 -4 to 10 -2 torr, a high frequency discharge can create a nuclear spin alignment in the fundamental level (I=3/2) when the excited levels are themselves aligned. The nuclear alignment is observed by monitoring the change of the linear polarization of several optical transitions during the magnetic resonance of the fundamental level. Various transfers of the alignments are investigated and a detailed study of the influence of the multiple diffusion is carried out. The multiple diffusion produces a depolarization and a relaxation of the nuclear spin. A theoretical calculation has been made for a two-level system with a J=1 radiative level and a J=0 ground state. Experimentally a relaxation time of the nuclear alignment varying from 37 ms to 240 ms is observed when the neon pressure decreases from 10 -2 to 10 -4 torr [fr
Climate-driven ground-level ozone extreme in the fall over the Southeast United States.
Zhang, Yuzhong; Wang, Yuhang
2016-09-06
Ground-level ozone is adverse to human and vegetation health. High ground-level ozone concentrations usually occur over the United States in the summer, often referred to as the ozone season. However, observed monthly mean ozone concentrations in the southeastern United States were higher in October than July in 2010. The October ozone average in 2010 reached that of July in the past three decades (1980-2010). Our analysis shows that this extreme October ozone in 2010 over the Southeast is due in part to a dry and warm weather condition, which enhances photochemical production, air stagnation, and fire emissions. Observational evidence and modeling analysis also indicate that another significant contributor is enhanced emissions of biogenic isoprene, a major ozone precursor, from water-stressed plants under a dry and warm condition. The latter finding is corroborated by recent laboratory and field studies. This climate-induced biogenic control also explains the puzzling fact that the two extremes of high October ozone both occurred in the 2000s when anthropogenic emissions were lower than the 1980s and 1990s, in contrast to the observed decreasing trend of July ozone in the region. The occurrences of a drying and warming fall, projected by climate models, will likely lead to more active photochemistry, enhanced biogenic isoprene and fire emissions, an extension of the ozone season from summer to fall, and an increase of secondary organic aerosols in the Southeast, posing challenges to regional air quality management.
The magnetic ground state and relationship to Kitaev physics in α-RuCl3
Banerjee, Arnab
The 2D Kitaev candidate alpha-RuCl3 consists of stacked honeycomb layers weakly coupled by Van der Waals interactions. Here we report the measurements of bulk properties and neutron diffraction in both powder and single crystal samples. Our results show that the full three dimensional magnetic ground state is highly pliable with at least two dominant phases corresponding to two different out-of-plane magnetic orders. They have different Neel temperatures dependent on the stacking of the 2D layers, such as a broad magnetic transition at TN = 14 K as observed in phase-pure powder samples, or a sharp magnetic transition at a lower TN = 7 K as observed in homogeneous single crystals with no evidence for stacking faults. The magnetic refinements of the neutron scattering data will be discussed, which in all cases shows the in-plane magnetic ground state is the zigzag phase common in Kitaev related materials including the honeycomb lattice Iridates. Inelastic neutron scattering in all cases shows that this material consistently exhibit strong two-dimensional magnetic fluctuations leading to a break-down of the classical spin-wave picture. Work performed at ORNL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.
International Nuclear Information System (INIS)
Morini, Filippo; Deleuze, Michael Simon; Watanabe, Noboru; Kojima, Masataka; Takahashi, Masahiko
2015-01-01
The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b 1 , 6a 1 , 4b 2 , and 1a 2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A 1 , B 1 , and B 2 symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing
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)
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.
Liquid Water Transport in the Reactant Channels of Proton Exchange Membrane Fuel Cells
Banerjee, Rupak
Water management has been identified as a critical issue in the development of PEM fuel cells for automotive applications. Water is present inside the PEM fuel cell in three phases, i.e. liquid phase, vapor phase and mist phase. Liquid water in the reactant channels causes flooding of the cell and blocks the transport of reactants to the reaction sites at the catalyst layer. Understanding the behavior of liquid water in the reactant channels would allow us to devise improved strategies for removing liquid water from the reactant channels. In situ fuel cell tests have been performed to identify and diagnose operating conditions which result in the flooding of the fuel cell. A relationship has been identified between the liquid water present in the reactant channels and the cell performance. A novel diagnostic technique has been established which utilizes the pressure drop multiplier in the reactant channels to predict the flooding of the cell or the drying-out of the membrane. An ex-situ study has been undertaken to quantify the liquid water present in the reactant channels. A new parameter, the Area Coverage Ratio (ACR), has been defined to identify the interfacial area of the reactant channel which is blocked for reactant transport by the presence of liquid water. A parametric study has been conducted to study the effect of changing temperature and the inlet relative humidity on the ACR. The ACR decreases with increase in current density as the gas flow rates increase, removing water more efficiently. With increase in temperature, the ACR decreases rapidly, such that by 60°C, there is no significant ACR to be reported. Inlet relative humidity of the gases does change the saturation of the gases in the channel, but did not show any significant effect on the ACR. Automotive powertrains, which is the target for this work, are continuously faced with transient changes. Water management under transient operating conditions is significantly more challenging and has not
Electron impact excitation cross sections and rates from the ground state of atomic calcium
Samson, A M
2001-01-01
New R-matrix calculations are presented for electron excitation of atomic calcium. The target state expansion includes 22 states: 4s sup 2 sup 1 S; 4snl sup 1 sup , sup 3 L, where nl is 3d, 4p, 5s, 5p, 4d and 4f; 3d4p sup 1 sup , sup 3 P,D,F; and 4p sup 2 sup 3 P, sup 1 D, sup 1 S terms. The calculation is in LS coupling, and configuration interaction involving 3p subshell correlation is included. Electron impact excitation cross sections from the 4s sup 2 ground state to the next 10 states are tabulated for low energies, and thermally averaged effective collision strengths are tabulated over a range of electron temperatures from 1000 to 10,000 K. Comparisons are made with previous cross sections calculations for the 4s sup 2 -4s4p sup 3 P deg. transition; excellent agreement is found with experimentally derived rates for 4s sup 2 -4s4p sup 1 P deg
Scattering Properties of Ground-State 23Na Vapor Using Generalized Scattering Theory
Al-Harazneh, A. A.; Sandouqa, A. S.; Joudeh, B. R.; Ghassib, H. B.
2018-04-01
The scattering properties of ground-state 23Na vapor are investigated within the framework of the Galitskii-Migdal-Feynman formalism. Viewed as a generalized scattering theory, this formalism is used to calculate the medium phase shifts. The scattering properties of the system—the total, viscosity, spin-exchange, and average cross sections—are then computed using these phase shifts according to standard recipes. The total cross section is found to exhibit the Ramsauer-Townsend effect as well as resonance peaks. These peaks are caused by the large difference between the potentials for electronic spin-singlet and spin-triplet states. They represent quasi-bound states in the system. The results obtained for the complex spin-exchange cross sections are particularly highlighted because of their importance in the spectroscopy of the Na2 dimer. So are the results for the scattering lengths pertaining to both singlet and triplet states. Wherever possible, comparison is made with other published results.
Properties of the {sup 7}He ground state from {sup 8}He neutron knockout
Energy Technology Data Exchange (ETDEWEB)
Aksyutina, Yu. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Johansson, H.T. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Aumann, T.; Boretzky, K. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Borge, M.J.G. [Instituto Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Chatillon, A. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Chulkov, L.V. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Kurchatov Institute, RU-123182 Moscow (Russian Federation); Cortina-Gil, D. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); University of Santiago de Compostela, 15706 Santiago de Compostela (Spain); Pramanik, U. Datta [Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Emling, H. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Forssen, C. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Fynbo, H.O.U. [Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Geissel, H.; Ickert, G. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Jonson, B. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden)], E-mail: bjn@fy.chalmers.se; Kulessa, R. [Instytut Fizyki, Universytet Jagiellonski, PL-30-059 Krakow (Poland); Langer, C. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lantz, M. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); LeBleis, T. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lindahl, A.O. [Institutionen foer Fysik, University of Gothenburg, S-412 96 Goeteborg (Sweden)] (and others)
2009-08-24
The unbound nucleus {sup 7}He, produced in neutron-knockout reactions with a 240 MeV/u {sup 8}He beam in a liquid-hydrogen target, has been studied in an experiment at the ALADIN-LAND setup at GSI. From an R-matrix analysis the resonance parameters for {sup 7}He as well as the spectroscopic factor for the {sup 6}He(0{sup +}) + n configuration in its ground-state have been obtained. The spectroscopic factor is 0.61 confirming that {sup 7}He is not a pure single-particle state. An analysis of {sup 5}He data from neutron-knockout reactions of {sup 6}He in a carbon target reveals the presence of an s-wave component at low energies in the {alpha}+n relative energy spectrum. A possible low-lying exited state in {sup 7}He observed in neutron knockout data from {sup 8}He in a carbon target and tentatively interpreted as a I{sup {pi}}=1/2{sup -} state, could not be observed in the present experiment. Possible explanations of the shape difference between the {sup 7}He resonance obtained in the two knockout reactions are discussed in terms of target-dependence or different reaction mechanisms at relativistic energies.
High-field magnetoconductance in La-Sr manganites of FM and AFM ground states
Jirák, Zdeněk; Kaman, Ondřej; Knížek, Karel; Levinský, Petr; Míšek, Martin; Veverka, Pavel; Hejtmánek, Jiří
2018-06-01
Large-grain La1-xSrxMnO3 ceramic samples of compositions x = 0.45 and 0.55, representing the ferromagnetic (FM) and A-type antiferromagnetic (AFM) ground states, were produced via classical sintering at 1500 °C of cold-pressed sol-gel prepared single-phase nanoparticles. Using the same precursors, nanogranular forms of both manganite ceramics were prepared by fast spark plasma sintering at low temperature of 900 °C, which limits the growth of crystal grains. The magnetotransport of both the bulk and nanogranular forms was investigated in a broad range of magnetic fields up to 130 kOe and analyzed on the basis of detailed magnetic measurements. Both the large-grain and nanogranular systems with x = 0.45, possessing a pure FM state with similar Curie tempereature TC ≈ 345 K), show nearly the same conductivity enhancement in external fields when expressed relatively to the zero-field values. This positive magnetoconductance (MC) can be separated into two terms: (i) the hysteretic low-field MC that reflects the field-induced orientation of magnetic moments of individual grains, and (ii) the high-field MC that depends linearly on external field. In the case of large-grain ceramics with x = 0.55, a partially ordered FM state formed below TC = 264 K is replaced by pure A-type AFM ground state below 204 K. This A-type AFM state is characterized by positive magnetoconductance that is essentially of quadratic dependence on external field in the investigated range up to 130 kOe. On contrary, the nanogranular product with x = 0.55 exhibits a mixed FM/AFM state at low temperatures, and, as a consequence, its magnetotransport combines the features of FM and A-type AFM systems, in which the quadratic term is much enhanced and clearly dominates at high fields. For interpretation of observed behaviors, the theory of grain-boundary tunneling is revisited.
Decadal-scale changes of pesticides in ground water of the United States, 1993-2003
Bexfield, L.M.
2008-01-01
Pesticide data for ground water sampled across the United States between 1993-1995 and 2001-2003 by the U.S. Geological Survey National Water-Quality Assessment Program were evaluated for trends in detection frequency and concentration. The data analysis evaluated samples collected from a total of 362 wells located in 12 local well networks characterizing shallow ground water in agricultural areas and six local well networks characterizing the drinking water resource in areas of variable land use. Each well network was sampled once during 1993-1995 and once during 2001-2003. The networks provide an overview of conditions across a wide range of hydrogeologic settings and in major agricultural areas that vary in dominant crop type and pesticide use. Of about 80 pesticide compounds analyzed, only six compounds were detected in ground water from at least 10 wells during both sampling events. These compounds were the triazine herbicides atrazine, simazine, and prometon; the acetanilide herbicide metolachlor; the urea herbicide tebuthiuron; and an atrazine degradate, deethylatrazine (DEA). Observed concentrations of these compounds generally were spikes. In wells yielding detectable concentrations of atrazine, DEA, and prometon, concentrations were significantly lower (?? = 0.1) in 2001-2003 than in 1993-1995, whereas detection frequency of these compounds did not change significantly. Trends in atrazine concentrations at shallow wells in agricultural areas were found to be consistent overall with recent atrazine use data. Copyright ?? 2008 by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America. All rights reserved.
Tondra, Mark; Nordman, Catherine A.; Lange, Erik H.; Reed, Daniel; Jander, Albrect; Akou, Seraphin; Daughton, James
2001-09-01
Micro Unattended Ground Sensor Networks will likely employ magnetic sensors, primarily for discrimination of objects as opposed to initial detection. These magnetic sensors, then, must fit within very small cost, size, and power budgets to be compatible with the envisioned sensor suites. Also, a high degree of sensitivity is required to minimize the number of sensor cells required to survey a given area in the field. Solid state magnetoresistive sensors, with their low cost, small size, and ease of integration, are excellent candidates for these applications assuming that their power and sensitivity performance are acceptable. SDT devices have been fabricated into prototype magnetic field sensors suitable for use in micro unattended ground sensor networks. They are housed in tiny SOIC 8-pin packages and mounted on a circuit board with required voltage regulation, signal amplification and conditioning, and sensor control and communications functions. The best sensitivity results to date are 289 pT/rt. Hz at 1 Hz, and and 7 pT/rt. Hz at f > 10 kHz. Expected near term improvements in performance would bring these levels to approximately 10 pT/rt Hz at 1 Hz and approximately 1 pT/rt. Hz at > 1 kHz.
Ground Motion Prediction Equations for the Central and Eastern United States
Seber, D.; Graizer, V.
2015-12-01
New ground motion prediction equations (GMPE) G15 model for the Central and Eastern United States (CEUS) is presented. It is based on the modular filter based approach developed by Graizer and Kalkan (2007, 2009) for active tectonic environment in the Western US (WUS). The G15 model is based on the NGA-East database for the horizontal peak ground acceleration and 5%-damped pseudo spectral acceleration RotD50 component (Goulet et al., 2014). In contrast to active tectonic environment the database for the CEUS is not sufficient for creating purely empirical GMPE covering the range of magnitudes and distances required for seismic hazard assessments. Recordings in NGA-East database are sparse and cover mostly range of Mindustry (Vs=2800 m/s). The number of model predictors is limited to a few measurable parameters: moment magnitude M, closest distance to fault rupture plane R, average shear-wave velocity in the upper 30 m of the geological profile VS30, and anelastic attenuation factor Q0. Incorporating anelastic attenuation Q0 as an input parameter allows adjustments based on the regional crustal properties. The model covers the range of magnitudes 4.010 Hz) and is within the range of other models for frequencies lower than 2.5 Hz
[The sanitary and hygienic state of solid garbage burial grounds in the stages of a life cycle].
Zomarev, A M; Vaĭsman, Ia I; Zaĭtseva, T A; Glushankova, I S
2010-01-01
The purpose of the study was to assess the sanitary-and-hygienic state of solid garbage (SG) burial grounds in the Perm Territory in different stage of a life cycle. This paper presents the results of the study of deposited waste, forming dump soil, and SG ground emissions by general sanitary and sanitary-microbiological parameters and their effect on environmental objects. The performed studies of the sanitary-and-hygienic situation on some grounds of the Perm Territory suggest that there is a need for setting up a system for sanitary-and-monitoring of SG ground and for elaborating engineering, organizational, and prophylactic measures to assure the sanitary-and-hygienic safety of objects and to control the quality and quantity of waste to be buried and the currents of emissions (ground body degassing, filtrating sewage drainage and purification).
Analysis spectral shapes from California and central United States ground motion
International Nuclear Information System (INIS)
1994-01-01
The objective of this study is to analyze the spectral shapes from earthquake records with magnitudes and distances comparable to those that dominate seismic hazard at Oak Ridge, in order to provide guidance for the selection of site-specific design-spectrum shapes for use in Oak Ridge. The authors rely heavily on California records because the number of relevant records from the central and eastern United States (CEUS) is not large enough for drawing statistically significant conclusions. They focus on the 0.5 to 10-Hz frequency range for two reasons: (1) this is the frequency range of most engineering interest, and (2) they avoid the effect of well-known differences in the high-frequency energy content between California and CEUS ground motions
Classical ground states of Heisenberg and X Y antiferromagnets on the windmill lattice
Jeevanesan, Bhilahari; Orth, Peter P.
2014-10-01
We investigate the classical Heisenberg and planar (X Y ) spin models on the windmill lattice. The windmill lattice is formed out of two widely occurring lattice geometries: a triangular lattice is coupled to its dual honeycomb lattice. Using a combination of iterative minimization, heat-bath Monte Carlo simulations, and analytical calculations, we determine the complete ground-state phase diagram of both models and find the exact energies of the phases. The phase diagram shows a rich phenomenology due to competing interactions and hosts, in addition to collinear and various coplanar phases, also intricate noncoplanar phases. We briefly outline different paths to an experimental realization of these spin models. Our extensive study provides a starting point for the investigation of quantum and thermal fluctuation effects.
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-15
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the relative margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network's Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Nuclear level densities with pairing and self-consistent ground-state shell effects
Arnould, M
1981-01-01
Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).
Ground state magnetization of conduction electrons in graphene with Zeeman effect
Energy Technology Data Exchange (ETDEWEB)
Escudero, F., E-mail: federico.escudero@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Ardenghi, J.S., E-mail: jsardenhi@gmail.com [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Sourrouille, L., E-mail: lsourrouille@yahoo.es [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Jasen, P., E-mail: pvjasen@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina)
2017-05-01
In this work we address the ground state magnetization in graphene, considering the Zeeman effect and taking into account the conduction electrons in the long wavelength approximation. We obtain analytical expressions for the magnetization at T=0 K, where the oscillations given by the de Haas van Alphen (dHvA) effect are present. We find that the Zeeman effect modifies the magnetization by introducing new peaks associated with the spin splitting of the Landau levels. These peaks are very small for typical carrier densities in graphene, but become more important for higher densities. The obtained results provide insight of the way in which the Zeeman effect modifies the magnetization, which can be useful to control and manipulate the spin degrees of freedom. - Highlights: • The magnetization has peaks whenever the last energy level changes discontinuously. • The peaks amplitude depends on the electron density. • The Zeeman effect introduces new peaks in the magnetization.
Ground state depletion – A step towards mid-IR lasing of doped silver halides
Energy Technology Data Exchange (ETDEWEB)
Tsur, Yuval, E-mail: yuvaltsu@post.tau.ac.il [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel); Goldring, Sharone [Applied Physics Division, Soreq NRC, Yavne 81800 (Israel); Galun, Ehud [DDR& D, Ministry of Defense (Israel); Katzir, Abraham [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel)
2016-07-15
We show for the first time ground state absorption saturation in a doped silver halide crystal (AgCl{sub x}Br{sub 1−x}), specifically with cobalt. Spectroscopic studies showed absorption bands in the 1.4–2.5 μm region and emission bands in the 3.8–5.0 μm region, with a 1.5 ms lifetime at low temperatures. Absorption saturation indicates a good low and room temperature lasing feasibility at 4.1 μm. In addition, a comparison of cobalt, nickel and iron as dopants is presented. These doped silver halide crystals can be extruded to form optical fibers, possibly introducing a new family of fiber lasers for the middle infrared.
Ground states of linear rotor chains via the density matrix renormalization group
Iouchtchenko, Dmitri; Roy, Pierre-Nicholas
2018-04-01
In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.
A Continuous Family of Equilibria in Ferromagnetic Media are Ground States
Su, Xifeng; de la Llave, Rafael
2017-09-01
We show that a foliation of equilibria (a continuous family of equilibria whose graph covers all the configuration space) in ferromagnetic transitive models are ground states. The result we prove is very general, and it applies to models with long range and many-body interactions. As an application, we consider several models of networks of interacting particles including models of Frenkel-Kontorova type on Z^d and one-dimensional quasi-periodic media. The result above is an analogue of several results in the calculus of variations (fields of extremals) and in PDE's. Since the models we consider are discrete and long range, new proofs need to be given. We also note that the main hypothesis of our result (the existence of foliations of equilibria) is the conclusion (using KAM theory) of several recent papers. Hence, we obtain that the KAM solutions recently established are minimizers when the interaction is ferromagnetic and transitive (these concepts are defined later).
Orbital physics in sulfur spinels: ordered, liquid and glassy ground states
International Nuclear Information System (INIS)
Buettgen, N; Hemberger, J; Fritsch, V; Krimmel, A; Muecksch, M; Nidda, H-A Krug von; Lunkenheimer, P; Fichtl, R; Tsurkan, V; Loidl, A
2004-01-01
Measurements of magnetization M(T, H), heat capacity C(T), NMR lineshift K(T) and linewidth Δ(T), neutron scattering S(Q, ω, T) and broadband dielectric spectroscopy ε(ω, T) provide experimental evidence of the different orbital ground states in the cubic sulfur spinels under investigation. In all compounds, the tetrahedrally coordinated Jahn-Teller ions Fe 2+ are characterized by a degeneracy of the orbital degrees of freedom. Particularly, we found a long-range orbital ordering in polycrystalline (PC) FeCr 2 S 4 , and a glassy freezing of the orbital degrees of freedom in FeCr 2 S 4 (single crystals) (SCs). In contrast, FeSc 2 S 4 belongs to the rare class of spin-orbital liquids, where quantum fluctuations accompanying the glassy freezing of the orbitals suppress long-range magnetic order
Uniqueness of non-linear ground states for fractional Laplacians in R
DEFF Research Database (Denmark)
Frank, Rupert L.; Lenzmann, Enno
2013-01-01
We prove uniqueness of ground state solutions Q = Q(|x|) ≥ 0 of the non-linear equation (−Δ)sQ+Q−Qα+1=0inR,where 0 fractional Laplacian in one dimension. In particular, we answer affirmatively an open question...... recently raised by Kenig–Martel–Robbiano and we generalize (by completely different techniques) the specific uniqueness result obtained by Amick and Toland for s=12 and α = 1 in [5] for the Benjamin–Ono equation. As a technical key result in this paper, we show that the associated linearized operator L...... + = (−Δ) s +1−(α+1)Q α is non-degenerate; i.e., its kernel satisfies ker L + = span{Q′}. This result about L + proves a spectral assumption, which plays a central role for the stability of solitary waves and blowup analysis for non-linear dispersive PDEs with fractional Laplacians, such as the generalized...
Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter
2016-03-08
The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.
International Nuclear Information System (INIS)
Pucello, N.; D'Agostino, G.; Pisacane, F.
1997-01-01
A genetic algorithm for the optimization of the ground-state structure of a metallic cluster has been developed and ported on a SIMD-MIMD parallel platform. The SIMD part of the parallel platform is represented by a Quadrics/APE100 consisting of 512 floating point units, while the MIMD part is formed by a cluster of workstations. The proposed algorithm is composed by a part where the genetic operators are applied to the elements of the population and a part which performs a further local relaxation and the fitness calculation via Molecular Dynamics. These parts have been implemented on the MIMD and on the SIMD part, respectively. Results have been compared to those generated by using Simulated Annealing
Energy Technology Data Exchange (ETDEWEB)
Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: baba@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)
2015-12-28
We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.
Measurement of the ground state spectroscopic quadrupole moments of 191Os and 193Os
International Nuclear Information System (INIS)
Ernst, H.; Hagn, E.; Zech, E.
1979-01-01
Radioactive 191 Os and 193 Os nuclei have been aligned in an Os single crystal at temperatures down to 4 mK. From the temperature dependence of the γ-anisotropy the quadrupole frequencies vsub(Q) = e 2 qQ/h have been determined as vsub(Q)( 191 OsOs) = -278+-9 MHz and vsub(Q)( 193 OsOs) = -96+-15 MHz. With the known electric field gradient for OsOs of eq = (-4.54+-0.24) x 10 17 V/cm 2 the ground state spectroscopic quadrupole moments are deduced to be Q( 191 Os) = +2.53+-0.16 b and Q( 193 Os) = +0.87+-0.15 b. (orig.)
Long-range interactions of excited He atoms with ground-state noble-gas atoms
Zhang, J.-Y.
2013-10-09
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 operators. The large-n expansions for the sums over the He oscillator strength divided by the corresponding transition energy are presented for these series. Using the expansions, the C6 coefficients for the systems involving He(131,3S) and He(131,3P) are calculated and found to be in good agreement with directly calculated values.
Prediction of new ground-state crystal structure of T a2O5
Yang, Yong; Kawazoe, Yoshiyuki
2018-03-01
Tantalum pentoxide (T a2O5 ) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground-state crystal structure of T a2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary algorithm, we identify a triclinic phase of T a2O5 , which is energetically much more stable than any phases or structural models reported previously. Characterization of the static and dynamical properties of the phase reveals the common features shared with previous metastable phases of T a2O5 . In particular, we show that the d spacing of ˜3.8 Å found in the x-ray diffraction patterns of many previous experimental works is actually the radius of the second Ta-Ta coordination shell as defined by radial distribution functions.
The ground state magnetic moment and susceptibility of a two electron Gaussian quantum dot
Boda, Aalu; Chatterjee, Ashok
2018-04-01
The problem of two interacting electrons moving in a two-dimensional semiconductor quantum dot with Gaussian confinement under the influence of an external magnetic field is studied by using a method of numerical diagonalization of the Hamiltonian matrix with in the effective-mass approximation. The energy spectrum is calculated as a function of the magnetic field. We find the ground state magnetic moment and the magnetic susceptibility show zero temperature diamagnetic peaks due to exchange induced singlet-triplet oscillations. The position and the number of these peaks depend on the size of the quantum dot and also strength of the electro-electron interaction. The theory is applied to a GaAs quantum dot.
Degenerate Ground State in a Mesoscopic YBa2Cu3O
International Nuclear Information System (INIS)
Il'ichev, E.; Grajcar, M.; Hlubina, R.; IJsselsteijn, R. P. J.; Hoenig, H. E.; Meyer, H.-G.; Golubov, A.; Amin, M. H. S.; Zagoskin, A. M.; Omelyanchouk, A. N.
2001-01-01
We have measured the current-phase relationship I (var-phi) of symmetric 45 degree YBa 2 Cu 3 O 7-x grain boundary Josephson junctions. Substantial deviations of the Josephson current from conventional tunnel-junction behavior have been observed: (i) The critical current exhibits, as a function of temperature T , a local minimum at a temperature T * . (ii) At T∼T * , the first harmonic of I(var-phi) changes sign. (iii) For T * , the second harmonic of I(var-phi) is comparable to the first harmonic, and (iv) the ground state of the junction becomes degenerate. The results are in good agreement with a microscopic model of Josephson junctions between d -wave superconductors
Strongly correlated quasi-one-dimensional bands: Ground states, optical absorption, and phonons
International Nuclear Information System (INIS)
Campbell, D.K.; Gammel, J.T.; Loh, E.Y. Jr.
1989-01-01
Using the Lanczos method for exact diagonalization on systems up to 14 sites, combined with a novel ''phase randomization'' technique for extracting more information from these small systems, we investigate several aspects of the one-dimensional Peierls-Hubbard Hamiltonian, in the context of trans-polyacetylene: the dependence of the ground state dimerization on the strength of the electron-electron interactions, including the effects of ''off-diagonal'' Coulomb terms generally ignored in the Hubbard model; the phonon vibrational frequencies and dispersion relations, and the optical absorption properties, including the spectrum of absorptions as a function of photon energy. These three different observables provide considerable insight into the effects of electron-electron interactions on the properties of real materials and thus into the nature of strongly correlated electron systems. 29 refs., 11 figs
Atomic mass and characteristic constant of nuclear ground state (CENPL.MCC). Pt. 1
International Nuclear Information System (INIS)
Su Zongdi; Ma Lizhen; Zhou Chunmei; Ge Zhigang
1994-01-01
Atomic mass and characteristic constants for nuclear ground states are basic data for nuclear physics, and necessary ones for basic researches, theoretical calculations, as well as many applied researches. The atomic mass of exotic nuclei quite far from the valley stability are also very important for astrophysics researches. The above-requirement is paid attention to in our setting up this file. The recent and as many as possible data (such as the half-lives of the new nuclides 202 Pt, 208 Hg and 185 Hf and the mass excess of 199 Ir, which were produced and distinguished by Chinese scientists) have been collected, and put into the computer-based data file in brief table format. (1 fig.)
Analytical model of ground-state lasing phenomenon in broadband semiconductor quantum dot lasers
Korenev, Vladimir V.; Savelyev, Artem V.; Zhukov, Alexey E.; Omelchenko, Alexander V.; Maximov, Mikhail V.
2013-05-01
We introduce an analytical approach to the description of broadband lasing spectra of semiconductor quantum dot lasers emitting via ground-state optical transitions of quantum dots. The explicit analytical expressions describing the shape and the width of lasing spectra as well as their temperature and injection current dependences are obtained in the case of low homogeneous broadening. It is shown that in this case these dependences are determined by only two dimensionless parameters, which are the dispersion of the distribution of QDs over the energy normalized to the temperature and loss-to-maximum gain ratio. The possibility of optimization of laser's active region size and structure by using the intentionally introduced disorder is also carefully considered.
Ground-state hyperfine splitting for Rb, Cs, Fr, Ba+, and Ra+
Ginges, J. S. M.; Volotka, A. V.; Fritzsche, S.
2017-12-01
We have systematically investigated the ground-state hyperfine structure for alkali-metal atoms 87Rb,133Cs, and 211Fr and alkali-metal-like ions +135Ba and +225Ra, which are of particular interest for parity violation studies. The quantum electrodynamic one-loop radiative corrections have been rigorously evaluated within an extended Furry picture employing core-Hartree and Kohn-Sham atomic potentials. Moreover, the effect of the nuclear magnetization distribution on the hyperfine structure intervals has been studied in detail and its uncertainty has been estimated. Finally, the theoretical description of the hyperfine structure has been completed with full many-body calculations performed in the all-orders correlation potential method.
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-01
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network’s Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Role of entropy in the ground state formation of frustrated systems
Sereni, Julian G.
2018-05-01
The absence of magnetic order in Rare Earth-based frustrated compounds allows to recognize the action of the third law of thermodynamics in the low temperature behavior of those systems. One of the most relevant findings is the appearance of a coincident specific heat Cm / T|T→0 ≈ 7 J /molK2 'plateau' in six Yb systems. This characteristic feature occurs after a systematic modification of the thermal trajectory of their entropies Sm (T) in the range of a few hundred milikelvin degrees. Such behavior is explained by the formation of an entropy-bottleneck imposed by the third law constraint (Sm|T→0 ≥ 0), that drives the system into alternative ground states. Based in these finding, three possible approaches to the Sm|T→0 limit observed in real systems are analyzed in terms of the ∂2Sm / ∂T2 dependencies.
Ground state oxygen holes and the metal-insulator transition in rare earth nickelates
Energy Technology Data Exchange (ETDEWEB)
Schmitt, Thorsten; Bisogni, Valentina; Huang, Yaobo; Strocov, Vladimir [Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Catalano, Sara; Gibert, Marta; Scherwitzl, Raoul; Zubko, Pavlo; Triscone, Jean-Marc [Departement de Physique de la Matiere Condensee, University of Geneva (Switzerland); Green, Robert J.; Balandeh, Shadi; Sawatzky, George [Department of Physics and Astronomy, University of British Columbia, Vancouver (Canada)
2015-07-01
Perovskite rare-earth (Re) nickelates ReNiO{sub 3} continue to attract a lot of interest owing to their intriguing properties like a sharp metal to insulator transition (MIT), unusual magnetic order and expected superconductivity in specifically tuned super-lattices. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). From X-ray absorption (XAS) at the Ni 2p{sub 3/2} edge of thin films of NdNiO{sub 3} and corresponding RIXS maps vs. incident and transferred photon energies we reveal that the electronic GS configuration of NdNiO{sub 3} is composed of delocalized and localized components. Our study conveys that a Ni 3d{sup 8}-like configuration with holes at oxygen takes on the leading role in the GS and the MIT of ReNiO{sub 3} as proposed by recent model theories.
Timonen, Virpi; Conlon, Catherine; Scharf, Thomas; Carney, Gemma
2013-09-01
The relationship between class and intergenerational solidarities in the public and private spheres calls for further conceptual and theoretical development. This article discusses the findings from the first wave of a qualitative longitudinal study entitled Changing Generations , conducted in Ireland in 2011-2012, comprising 100 in-depth interviews with men and women across the age and socioeconomic spectrums. Constructivist grounded theory analysis of the data gives rise to the following postulates: (1) intergenerational solidarity at the family level is strongly contoured by socioeconomic status (SES); (2) intergenerational solidarity evolves as family generations observe each others' practices and adjust their expectations accordingly; (3) intergenerational solidarity within families is also shaped by the public sphere (the welfare state) that generates varying expectations and levels of solidarity regarding State supports for different age groups, again largely dependent on SES; (4) the liberal welfare state context, especially at a time of economic crisis, enhances the significance of intergenerational solidarity within families. We conclude by calling for research that is attuned to age/generation, gender and class, and how these operate across the family and societal levels.
Ioffe, Ilya; Dobryakov, Alexander L; Granovsky, Alexander A; Ernsting, Nikolaus P; Lustres, J Luis Pérez
2011-07-11
Photoisomerization around a central fulvene-type double bond is known to proceed through a conical intersection at the perpendicular geometry. The process is studied with an indenylidene-dihydropyridine model compound, allowing the use of visible excitation pulses. Transient absorption shows that 1) stimulated emission shifts to the red and loses oscillator strength on a 50 fs timescale, and 2) bleach recovery is highly nonexponential and not affected by solvent viscosity or methyl substitution at the dihydropyridine ring. Quantum-chemical calculations are used to explain point 1 as a result of initial elongation of the central C=C bond with mixing of S(2) and S(1) states. From point 2 it is concluded that internal conversion of S(1)→S(0) does not require torsional motion to the fully perpendicular state. The S(1) population appears to encounter a sink on the torsional coordinate before the conical intersection is reached. Rate equations cannot model the observed ground-state recovery adequately. Instead the dynamics are best described with a strongly damped oscillatory contribution, which could indicate coherent S(1)-S(0) population transfer. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Competition of ground states in URu2Si2 and UCoGe
International Nuclear Information System (INIS)
Hassinger, E.
2010-10-01
In this thesis, two uranium based heavy fermion compounds are studied under pressure. URu2Si2 has a mysterious ground state below T0 = 17.5 K at ambient pressure. The order parameter has not been identified yet which led to the name 'hidden order' (HO). In addition, below 1.5 K the system becomes superconducting. With pressure, the ground state switches from the HO phase to an antiferromagnetic (AF) phase at a critical pressure and superconductivity is concomitantly suppressed. Shubnikov-de Haas measurements under pressure show that the Fermi surface doesn't change between the two phases. The folding of the Fermi surface which occurs in the high pressure AF phase therefore already happens in the HO phase, indicating a unit cell doubling. Our measurements of the complete angular dependence of the oscillation frequencies test the electronic structure and support new theoretical band structure calculations with rather itinerant 5f electrons. The second part of my research focuses on another uranium compound, UCoGe. It is one of the few known materials where superconductivity (Tsc = 0.6 K) coexists with ferromagnetism (T Curie = 2.8 K). Precise studies of the pressure phase diagram by resistivity, ac calorimetry and ac susceptibility show that the ferromagnetic phase is suppressed at a pressure of about 1 GPa and the superconducting phase extends into the paramagnetic phase induced by pressure. When ferromagnetism is suppressed to the superconducting transition no further distinct ferromagnetic anomalies are observed. Thus, the pressure phase diagram of UCoGe is unique in the class of ferromagnetic superconductors. (author)
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.
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.
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
International Nuclear Information System (INIS)
Voronov, V.V.; Dang, N.D.
1984-01-01
the system of equations, enabling to calculate the energy and the structure of excited states, described by the wave function, containing one- and two-phon components was obtained in the framework of quasiparticlephonon model. The requirements of Pauli principle for two-phonon components and phonon correlation in the ground nucleus state are taken into account
Calculation of the ground and excited states of the Ne2 molecule by the Variational Cellular Method
International Nuclear Information System (INIS)
Dias, A.M.; Rosato, A.
1982-01-01
The potential curves for the ground 1 μ + sub(g) and for the first singlet excited state 1 μ + sub(u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 μ + sub(u) are calculated. (Author) [pt
Otorbaev, D.K.; Buuron, A.J.M.; Sanden, van de M.C.M.; Meulenbroeks, R.F.G.; Schram, D.C.
1995-01-01
The atomic radical density in the first excited state, obtained by the technique of optical absorption spectroscopy, and a simple kinetic model are used to determine the radical ground state density in a recombining expanding plasma. The kinetic model used does not require knowledge of the shape of
Three-body problem in d-dimensional space: Ground state, (quasi)-exact-solvability
Turbiner, Alexander V.; Miller, Willard; Escobar-Ruiz, M. A.
2018-02-01
As a straightforward generalization and extension of our previous paper [A. V. Turbiner et al., "Three-body problem in 3D space: Ground state, (quasi)-exact-solvability," J. Phys. A: Math. Theor. 50, 215201 (2017)], we study the aspects of the quantum and classical dynamics of a 3-body system with equal masses, each body with d degrees of freedom, with interaction depending only on mutual (relative) distances. The study is restricted to solutions in the space of relative motion which are functions of mutual (relative) distances only. It is shown that the ground state (and some other states) in the quantum case and the planar trajectories (which are in the interaction plane) in the classical case are of this type. The quantum (and classical) Hamiltonian for which these states are eigenfunctions is derived. It corresponds to a three-dimensional quantum particle moving in a curved space with special d-dimension-independent metric in a certain d-dependent singular potential, while at d = 1, it elegantly degenerates to a two-dimensional particle moving in flat space. It admits a description in terms of pure geometrical characteristics of the interaction triangle which is defined by the three relative distances. The kinetic energy of the system is d-independent; it has a hidden sl(4, R) Lie (Poisson) algebra structure, alternatively, the hidden algebra h(3) typical for the H3 Calogero model as in the d = 3 case. We find an exactly solvable three-body S3-permutationally invariant, generalized harmonic oscillator-type potential as well as a quasi-exactly solvable three-body sextic polynomial type potential with singular terms. For both models, an extra first order integral exists. For d = 1, the whole family of 3-body (two-dimensional) Calogero-Moser-Sutherland systems as well as the Tremblay-Turbiner-Winternitz model is reproduced. It is shown that a straightforward generalization of the 3-body (rational) Calogero model to d > 1 leads to two primitive quasi
Experimental apparatus for overlapping a ground-state cooled ion with ultracold atoms
Meir, Ziv; Sikorsky, Tomas; Ben-shlomi, Ruti; Akerman, Nitzan; Pinkas, Meirav; Dallal, Yehonatan; Ozeri, Roee
2018-03-01
Experimental realizations of charged ions and neutral atoms in overlapping traps are gaining increasing interest due to their wide research application ranging from chemistry at the quantum level to quantum simulations of solid state systems. In this paper, we describe our experimental system in which we overlap a single ground-state cooled ion trapped in a linear Paul trap with a cloud of ultracold atoms such that both constituents are in the ?K regime. Excess micromotion (EMM) currently limits atom-ion interaction energy to the mK energy scale and above. We demonstrate spectroscopy methods and compensation techniques which characterize and reduce the ion's parasitic EMM energy to the ?K regime even for ion crystals of several ions. We further give a substantial review on the non-equilibrium dynamics which governs atom-ion systems. The non-equilibrium dynamics is manifested by a power law distribution of the ion's energy. We also give an overview on the coherent and non-coherent thermometry tools which can be used to characterize the ion's energy distribution after single to many atom-ion collisions.
Ground state entropy of the Potts antiferromagnet on triangular lattice strips
International Nuclear Information System (INIS)
Chang Shuchiuan; Shrock, Robert
2001-01-01
We present exact calculations of the zero-temperature partition function (chromatic polynomial) P for the q-state Potts antiferromagnet on triangular lattice strips of arbitrarily great length L x vertices and of width L y vertices and, in the L x →∞ limit, the exponent of the ground state entropy, W=e S 0 /k B . The strips considered, with their boundary conditions (BC), are (a) (FBC y , PBC x ) = cyclic for L y =3, 4, (b) (FBC y , TPBC x ) = Moebius, L y =3, (c) (PBC y , PBC x ) = toroidal, L y =3, (d) (PBC y , TPBC x ) = Klein bottle, L y =3, (e) (PBC y , FBC x ) = cylindrical, L y =5, 6, and (f) (FBC y , FBC x ) = free, L y =5, where F, P, and TP denote free, periodic, and twisted periodic. Several interesting features are found, including the presence of terms in P proportional to cos(2πL x /3) for case (c). The continuous locus of points B where W is nonanalytic in the q plane is discussed for each case and a comparative discussion is given of the respective loci B for families with different boundary conditions. Numerical values of W are given for infinite-length strips of various widths and are shown to approach values for the 2D lattice rapidly. A remark is also made concerning a zero-free region for chromatic zeros. Some results are given for strips of other lattices
Ground-state magneto-optical resonances in cesium vapor confined in an extremely thin cell
International Nuclear Information System (INIS)
Andreeva, C.; Cartaleva, S.; Petrov, L.; Slavov, D.; Atvars, A.; Auzinsh, M.; Blush, K.
2007-01-01
Experimental and theoretical studies are presented related to the ground-state magneto-optical resonance observed in cesium vapor confined in an extremely thin cell (ETC), with thickness equal to the wavelength of the irradiating light. It is shown that utilization of the ETC allows one to examine the formation of a magneto-optical resonance on the individual hyperfine transitions, thus distinguishing processes resulting in dark (reduced absorption) or bright (enhanced absorption) resonance formation. We report experimental evidence of bright magneto-optical resonance sign reversal in Cs atoms confined in an ETC. A theoretical model is proposed based on the optical Bloch equations that involves the elastic interaction processes of atoms in the ETC with its walls, resulting in depolarization of the Cs excited state, which is polarized by the exciting radiation. This depolarization leads to the sign reversal of the bright resonance. Using the proposed model, the magneto-optical resonance amplitude and width as a function of laser power are calculated and compared with the experimental ones. The numerical results are in good agreement with those of experiment
Global potential energy surface of ground state singlet spin O4
Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.
2018-02-01
A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.
Ground-state properties of anyons in a one-dimensional lattice
Tang, Guixin; Eggert, Sebastian; Pelster, Axel
2015-12-01
Using the Anyon-Hubbard Hamiltonian, we analyze the ground-state properties of anyons in a one-dimensional lattice. To this end we map the hopping dynamics of correlated anyons to an occupation-dependent hopping Bose-Hubbard model using the fractional Jordan-Wigner transformation. In particular, we calculate the quasi-momentum distribution of anyons, which interpolates between Bose-Einstein and Fermi-Dirac statistics. Analytically, we apply a modified Gutzwiller mean-field approach, which goes beyond a classical one by including the influence of the fractional phase of anyons within the many-body wavefunction. Numerically, we use the density-matrix renormalization group by relying on the ansatz of matrix product states. As a result it turns out that the anyonic quasi-momentum distribution reveals both a peak-shift and an asymmetry which mainly originates from the nonlocal string property. In addition, we determine the corresponding quasi-momentum distribution of the Jordan-Wigner transformed bosons, where, in contrast to the hard-core case, we also observe an asymmetry for the soft-core case, which strongly depends on the particle number density.
Low energy collisions of spin-polarized metastable argon atoms with ground state argon atoms
Taillandier-Loize, T.; Perales, F.; Baudon, J.; Hamamda, M.; Bocvarski, V.; Ducloy, M.; Correia, F.; Fabre, N.; Dutier, G.
2018-04-01
The collision between a spin-polarized metastable argon atom in Ar* (3p54s, 3P2, M = +2) state slightly decelerated by the Zeeman slower-laser technique and a co-propagating thermal ground state argon atom Ar (3p6, 1S0), both merged from the same supersonic beam, but coming through adjacent slots of a rotating disk, is investigated at the center of mass energies ranging from 1 to 10 meV. The duration of the laser pulse synchronised with the disk allows the tuning of the relative velocity and thus the collision energy. At these sub-thermal energies, the ‘resonant metastability transfer’ signal is too small to be evidenced. The explored energy range requires using indiscernibility amplitudes for identical isotopes to have a correct interpretation of the experimental results. Nevertheless, excitation transfers are expected to increase significantly at much lower energies as suggested by previous theoretical predictions of potentials 2g(3P2) and 2u(3P2). Limits at ultra-low collisional energies of the order of 1 mK (0.086 μeV) or less, where gigantic elastic cross sections are expected, will also be discussed. The experimental method is versatile and could be applied using different isotopes of Argon like 36Ar combined with 40Ar, as well as other rare gases among which Krypton should be of great interest thanks to the available numerous isotopes present in a natural gas mixture.
Proton capture to the ground and excited states in light nuclei
International Nuclear Information System (INIS)
Anghinolfi, M.; Corvisiero, P.; Guarnone, M.; Ricco, G.; Sanzone, M.; Taiuti, M.; Zucchiatti, A.
1984-01-01
Proton capture experiments, when performed with good resolution, generally provide two different kinds of physical information; the ground-state pγ/sub o/ cross section, which is related, through the detailed balance, to the inverse photonuclear γp/sub o/ reaction; the advantage of capture experiments is the definite kinematics, corresponding to monochromatic photons in γp reactions, and a more precise beam monitoring. The pγ/sub x/ cross section to the various excited states of the final nucleus; this information is typical of capture experiments, since excited nuclear targets are not available. Many laboratories performed extensive capture experiments at excitation energies up to the GDR region, but only recently few groups (Ohio, Triangle and Genova Universities) extended the investigation to energies above the GDR. In fact more severe experimental problems arise at higher energies: since the pγ differential cross sections range in this energy region between 0.1 and 1Γb/sr, while competitive reactions have two or three order of magnitude higher cross sections, the signal-to-background ratio is very low. The data analysis strongly depends on the detector line shape, scarsely known at photon energies above 20 MeV; a very accurate knowledge of the detector response function is therefore necessary
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.
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.
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.)
Case Study for the ARRA-Funded Ground Source Heat Pump Demonstration at Ball State University
Energy Technology Data Exchange (ETDEWEB)
Im, Piljae [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Liu, Xiaobing [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Henderson, Jr., Hugh [CDH Energy Corp., Beijing (China)
2016-12-01
With funding provided by the American Recovery and Reinvestment Act (ARRA), 26 ground-source heat pump (GSHP) projects were competitively selected in 2009 to demonstrate the benefits of GSHP systems and innovative technologies for cost reduction and/or performance improvement. One of the selected demonstration projects is a district central GSHP system installed at Ball State University (BSU) in Muncie, IN. Prior to implementing the district GSHP system, 47 major buildings in BSU were served by a central steam plant with four coal-fired and three natural-gas-fired steam boilers. Cooling was provided by five water-cooled centrifugal chillers at the District Energy Station South (DESS). The new district GSHP system replaced the existing coal-fired steam boilers and conventional water-cooled chillers. It uses ground-coupled heat recovery (HR) chillers to meet the simultaneous heating and cooling demands of the campus. The actual performance of the GSHP system was analyzed based on available measured data from August 2015 through July 2016, construction drawings, maintenance records, personal communications, and construction costs. Since Phase 1 was funded in part by the ARRA grant, it is the focus of this case study. The annual energy consumption of the GSHP system was calculated based on the available measured data and other related information. It was compared with the performance of a baseline scenario— a conventional water-cooled chiller and natural-gas-fired boiler system, both of which meet the minimum energy efficiencies allowed by the American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE 90.1-2013). The comparison was made to determine source energy savings, energy cost savings, and CO2 emission reductions achieved by the GSHP system. A cost analysis was performed to evaluate the simple payback of the GSHP system. The following sections summarize the results of the analysis, the lessons learned, and recommendations for improvement
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.
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
International Nuclear Information System (INIS)
Su Zongdi; Ma Lizhen
1994-01-01
The management code of the sub-library of atomic mass and characteristic constants for nuclear ground state (MCC) is used for displaying the basic information on the MCC sub-library on the screen, and retrieving the required data. The MCC data file contains the data of 4800 nuclides ranging from Z 0, A = 1 to Z = 122, A = 318. The MCC sub-library has been set up at Chinese Nuclear Data Center (CNDC), and has been used to provide the atomic masses and characteristic constants of nuclear ground states for the nuclear model calculation, nuclear data evaluations and other fields
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
International Nuclear Information System (INIS)
Toenhardt, M.
1987-01-01
In this thesis only nuclei with even proton and even neutron number have been studied. This constraint allows to use a for the description of excitation spectra very successful model, the interacting boson model (IBM) and to combine this with the density functional method. From the obtained Hamiltonian via an energy-density functional an effective potential is constructed which can be applied in the framework of the density-functional method in order to calculate ground state energies and densities. From the density distributions radii and values for the static deformation are determined. As further ground state property the separation energy for two neutrons is studied. (orig./HSI) [de
Non-local ground-state functional for quantum spin chains with translational broken symmetry
Energy Technology Data Exchange (ETDEWEB)
Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica
2011-07-01
Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to
Non-local ground-state functional for quantum spin chains with translational broken symmetry
International Nuclear Information System (INIS)
Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S.
2011-01-01
Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to
Towards {sup 6}Li-{sup 40}K ground state molecules
Energy Technology Data Exchange (ETDEWEB)
Brachmann, Johannes Felix Simon
2013-02-08
The production of a quantum gas with strong long - range dipolar interactions is a major scientific goal in the research field of ultracold gases. In their ro - vibrational ground state Li-K dimers possess a large permanent dipole moment, which could possibly be exploited for the realization of such a quantum gas. A production of these molecules can be achieved by the association of Li and K at a Feshbach resonance, followed by a coherent state transfer. In this thesis, detailed theoretical an experimental preparations to achieve state transfer by means of Stimulated Raman Adiabatic Passage (STIRAP) are described. The theoretical preparations focus on the selection of an electronically excited molecular state that is suitable for STIRAP transfer. In this context, molecular transition dipole moments for both transitions involved in STIRAP transfer are predicted for the first time. This is achieved by the calculation of Franck-Condon factors and a determination of the state in which the {sup 6}Li-{sup 40}K Feshbach molecules are produced. The calculations show that state transfer by use of a single STIRAP sequence is experimentally very well feasible. Further, the optical wavelengths that are needed to address the selected states are calculated. The high accuracy of the data will allow to carry out the molecular spectroscopy in a fast and efficient manner. Further, only a comparatively narrow wavelength tuneability of the spectroscopy lasers is needed. The most suitable Feshbach resonance for the production of {sup 6}Li-{sup 40}K molecules at experimentally manageable magnetic field strengths is occurring at 155 G. Experimentally, this resonance is investigated by means of cross-dimensional relaxation. The application of the technique at various magnetic field strengths in the vicinity of the 155 G Feshbach resonance allows a determination of the resonance position and width with so far unreached precision. This reveals the production of molecules on the atomic side
2017-02-01
as if SATCOM is guaranteed. This complacency is accompanied by the procurement of high-data communication and mission command systems that deny...threat. To overcome these significant vulnerabilities, the US Army must procure communications systems that maintain the information high ground, but...precious gift of our freedom.”1 A key element of remaining strong on the ground is maintaining the capability to effectively communicate on the ground. If
Existence of ground state of an electron in the BDF approximation
Sok, Jérémy
2014-05-01
The Bogoliubov-Dirac-Fock (BDF) model allows us to describe relativistic electrons interacting with the Dirac sea. It can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons are neglected. This paper treats the case of an electron together with the Dirac sea in the absence of any external field. Such a system is described by its one-body density matrix, an infinite rank, self-adjoint operator. The parameters of the model are the coupling constant α > 0 and the ultraviolet cut-off Λ > 0: we consider the subspace of squared integrable functions made of the functions whose Fourier transform vanishes outside the ball B(0, Λ). We prove the existence of minimizers of the BDF energy under the charge constraint of one electron and no external field provided that α, Λ-1 and α log(Λ) are sufficiently small. The interpretation is the following: in this regime the electron creates a polarization in the Dirac vacuum which allows it to bind. We then study the non-relativistic limit of such a system in which the speed of light tends to infinity (or equivalently α tends to zero) with αlog(Λ) fixed: after rescaling and translation the electronic solution tends to a Choquard-Pekar ground state.
3,4,5,6-Tetrafluorophenylnitren-2-yl: a ground-state quartet triradical.
Grote, Dirk; Finke, Christopher; Kossmann, Simone; Neese, Frank; Sander, Wolfram
2010-04-19
The photochemistry of 2-iodo-3,4,5,6-tetrafluorophenyl azide (7 d) has been investigated in argon and neon matrices at 4 K, and the products characterized by IR and EPR spectroscopy. The primary photochemical step is loss of a nitrogen molecule and formation of phenyl nitrene 1 d. Further irradiation with UV or visible light results in mixtures of 1 d with azirine 5 d', ketenimine 6 d', nitreno radical 2 d, and azirinyl radical 9. The relative amounts of these products strongly depend on the matrix and on the irradiation conditions. Nitreno radical 2 d with a quartet ground state was characterized by EPR spectroscopy. Electronic structure calculations in combination with the experimental results allow for a detailed understanding of the properties of this unusual new type of organic high-spin molecules. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Scaling behavior of ground-state energy cluster expansion for linear polyenes
Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.
Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.
Li, D.; Kong, M. G.; Britun, N.; Snyders, R.; Leys, C.; Nikiforov, A.
2017-06-01
The generation of atomic oxygen in an array of surface micro-discharge, working in atmospheric pressure He/O2 or Ar/O2 mixtures, is investigated. The absolute atomic oxygen density and its temporal and spatial dynamics are studied by means of two-photon absorption laser-induced fluorescence. A high density of atomic oxygen is detected in the He/O2 mixture with up to 10% O2 content in the feed gas, whereas the atomic oxygen concentration in the Ar/O2 mixture stays below the detection limit of 1013 cm-3. The measured O density near the electrode under the optimal conditions in He/1.75% O2 gas is 4.26 × 1015 cm-3. The existence of the ground state O (2p 4 3 P) species has been proven in the discharge at a distance up to 12 mm away from the electrodes. Dissociative reactions of the singlet O2 with O3 and deep vacuum ultraviolet radiation, including the radiation of excimer \\text{He}2\\ast , are proposed to be responsible for O (2p 4 3 P) production in the far afterglow. A capability of the surface micro-discharge array delivering atomic oxygen to long distances over a large area is considered very interesting for various biomedical applications.
The quantum n-body problem in dimension d ⩾ n – 1: ground state
Miller, Willard, Jr.; Turbiner, Alexander V.; Escobar-Ruiz, M. A.
2018-05-01
We employ generalized Euler coordinates for the n body system in dimensional space, which consists of the centre-of-mass vector, relative (mutual) mass-independent distances r ij and angles as remaining coordinates. We prove that the kinetic energy of the quantum n-body problem for can be written as the sum of three terms: (i) kinetic energy of centre-of-mass, (ii) the second order differential operator which depends on relative distances alone and (iii) the differential operator which annihilates any angle-independent function. The operator has a large reflection symmetry group and in variables is an algebraic operator, which can be written in terms of generators of the hidden algebra . Thus, makes sense of the Hamiltonian of a quantum Euler–Arnold top in a constant magnetic field. It is conjectured that for any n, the similarity-transformed is the Laplace–Beltrami operator plus (effective) potential; thus, it describes a -dimensional quantum particle in curved space. This was verified for . After de-quantization the similarity-transformed becomes the Hamiltonian of the classical top with variable tensor of inertia in an external potential. This approach allows a reduction of the dn-dimensional spectral problem to a -dimensional spectral problem if the eigenfunctions depend only on relative distances. We prove that the ground state function of the n body problem depends on relative distances alone.
Ground-state and spectral properties of an asymmetric Hubbard ladder
Abdelwahab, Anas; Jeckelmann, Eric; Hohenadler, Martin
2015-04-01
We investigate a ladder system with two inequivalent legs, namely, a Hubbard chain and a one-dimensional electron gas. Analytical approximations, the density-matrix renormalization group method, and continuous-time quantum Monte Carlo simulations are used to determine ground-state properties, gaps, and spectral functions of this system at half-filling. Evidence for the existence of four different phases as a function of the Hubbard interaction and the rung hopping is presented. First, a Luttinger liquid exists at very weak interchain hopping. Second, a Kondo-Mott insulator with spin and charge gaps induced by an effective rung exchange coupling is found at moderate interchain hopping or strong Hubbard interaction. Third, a spin-gapped paramagnetic Mott insulator with incommensurate excitations and pairing of doped charges is observed at intermediate values of the rung hopping and the interaction. Fourth, the usual correlated band insulator is recovered for large rung hopping. We show that the wave numbers of the lowest single-particle excitations are different in each insulating phase. In particular, the three gapped phases exhibit markedly different spectral functions. We discuss the relevance of asymmetric two-leg ladder systems as models for atomic wires deposited on a substrate.
Hydrogen-like spectrum of spontaneously created brane universes with de-Sitter ground state
Davidson, Aharon
2018-05-01
Unification of Randall-Sundrum and Regge-Teitelboim brane cosmologies gives birth to a serendipitous Higgs-deSitter interplay. A localized Dvali-Gabadadze-Porrati scalar field, governed by a particular (analytically derived) double-well quartic potential, becomes a mandatory ingredient for supporting a deSitter brane universe. When upgraded to a general Higgs potential, the brane surface tension gets quantized, resembling a Hydrogen atom spectrum, with deSitter universe serving as the ground state. This reflects the local/global structure of the Euclidean manifold: From finite energy density no-boundary initial conditions, via a novel acceleration divide filter, to exact matching conditions at the exclusive nucleation point. Imaginary time periodicity comes as a bonus, with the associated Hawking temperature vanishing at the continuum limit. Upon spontaneous creation, while a finite number of levels describe universes dominated by a residual dark energy combined with damped matter oscillations, an infinite tower of excited levels undergo a Big Crunch.
Magnetic ground state and magnon-phonon interaction in multiferroic h -YMnO3
Holm, S. L.; Kreisel, A.; Schäffer, T. K.; Bakke, A.; Bertelsen, M.; Hansen, U. B.; Retuerto, M.; Larsen, J.; Prabhakaran, D.; Deen, P. P.; Yamani, Z.; Birk, J. O.; Stuhr, U.; Niedermayer, Ch.; Fennell, A. L.; Andersen, B. M.; Lefmann, K.
2018-04-01
Inelastic neutron scattering has been used to study the magnetoelastic excitations in the multiferroic manganite hexagonal YMnO3. An avoided crossing is found between magnon and phonon modes close to the Brillouin zone boundary in the (a ,b ) plane. Neutron polarization analysis reveals that this mode has mixed magnon-phonon character. An external magnetic field along the c axis is observed to cause a linear field-induced splitting of one of the spin-wave branches. A theoretical description is performed, using a Heisenberg model of localized spins, acoustic phonon modes, and a magnetoelastic coupling via the single-ion magnetostriction. The model quantitatively reproduces the dispersion and intensities of all modes in the full Brillouin zone, describes the observed magnon-phonon hybridized modes, and quantifies the magnetoelastic coupling. The combined information, including the field-induced magnon splitting, allows us to exclude several of the earlier proposed models and point to the correct magnetic ground state symmetry, and provides an effective dynamic model relevant for the multiferroic hexagonal manganites.
Application of artificial intelligence to search ground-state geometry of clusters
International Nuclear Information System (INIS)
Lemes, Mauricio Ruv; Marim, L.R.; Dal Pino, A. Jr.
2002-01-01
We introduce a global optimization procedure, the neural-assisted genetic algorithm (NAGA). It combines the power of an artificial neural network (ANN) with the versatility of the genetic algorithm. This method is suitable to solve optimization problems that depend on some kind of heuristics to limit the search space. If a reasonable amount of data is available, the ANN can 'understand' the problem and provide the genetic algorithm with a selected population of elements that will speed up the search for the optimum solution. We tested the method in a search for the ground-state geometry of silicon clusters. We trained the ANN with information about the geometry and energetics of small silicon clusters. Next, the ANN learned how to restrict the configurational space for larger silicon clusters. For Si 10 and Si 20 , we noticed that the NAGA is at least three times faster than the 'pure' genetic algorithm. As the size of the cluster increases, it is expected that the gain in terms of time will increase as well
Nuclear Ground State Properties in Strontium by Fast Beam Laser Spectroscopy
2002-01-01
Hyperfine structures and isotope shifts of strontium isotopes with A=78 to A=100 were measured by collinear fast beam laser spectroscopy. Nuclear spins, moments and changes in mean square charge radii are extracted from the data. The spins and moments of most of the odd isotopes are explained in the framework of the single particle model. The changes in mean square charge radii show a decrease with increasing neutron number below the N=50 shell closure. Above N=50 the charge radii increase regularly up to N=59 before revealing a strong discontinuity, indicating the onset of strong ground state deformation. A comparison of the droplet model shows that for the transitional isotopes below and above N=50, the zero point quadrupole motion describes part of the observed shell effect. Calculations carried out in the Hartree-Fock plus BCS model suggest an additional change in the surface region of the charge distribution at spherical shape. From these calculations it is furthermore proposed, that the isotopes $^7
Energy Technology Data Exchange (ETDEWEB)
Booth, Corwin H.; Walter, Marc D.; Kazhdan, Daniel; Hu, Yung-Jin; Lukens, Wayne W.; Bauer, Eric D.; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.
2009-04-22
Partial ytterbium f-orbital occupancy (i.e., intermediate valence) and open-shell singlet formation are established for a variety of bipyridine and diazabutadiene adducts with decamethylytterbocene, (C5Me5)2Yb, abbreviated as Cp*2Yb. Data used to support this claim include ytterbium valence measurements using Yb LIII-edge X-ray absorption near-edge structure spectroscopy, magnetic susceptibility, and complete active space self-consistent field (CASSCF) multiconfigurational calculations, as well as structural measurements compared to density functional theory calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground-state wave function that has both an open-shell singlet f13(?*)1, where pi* is the lowest unoccupied molecular orbital of the bipyridine or dpiazabutadiene ligands, and a closed-shell singlet f14 component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the lack of temperature dependence of the measured intermediate valence. These results have implications for understanding chemical bonding not only in organolanthanide complexes but also for f-element chemistry in general, as well as understanding magnetic interactions in nanoparticles and devices.
Energy Technology Data Exchange (ETDEWEB)
Bauer, Eric D [Los Alamos National Laboratory; Booth, C H [LBNL; Walter, M D [LBNL; Kazhdan, D [LBNL; Hu, Y - J [LBNL; Lukens, Wayne [LBNL; Maron, Laurent [INSA TOULOUSE; Eisentein, Odile [UNIV MONTPELLIER 2; Anderson, Richard [LBNL
2009-01-01
Partial ytterbium f-orbital occupancy (i.e. intermediate valence) and open-shell singlet Draft 12/formation are established for a variety of bipyridine and diazabutadiene adducts to decamethylytterbocene, (C{sub 5}Me{sub 5}){sub 2}Yb or Cp*{sub 2}Yb. Data used to support this claim includes ytterbium valence measurements using Yb Lm-edge x-ray absorption near-edge structure (XANES) spectroscopy, magnetic susceptibility and Complete Active Space Self-Consistent Field (CASSCF) multi configurational calculations, as well as structural measurements compared to density-functional theory (DFT) calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground state wave function that has both an open-shell singlet f{sup 13} and a closed-shell singlet f{sup 14} component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the presence of intermediate valence and its lack of any significant temperature dependence. These results have implications for understanding chemical bonding not only in organolanthanide complexes, but also for organometallic chemistry in general, as well as understanding magnetic interactions in nanopartic1es and devices.
The emission function of ground-based light sources: State of the art and research challenges
Solano Lamphar, Héctor Antonio
2018-05-01
To understand the night sky radiance generated by the light emissions of urbanised areas, different researchers are currently proposing various theoretical approaches. The distribution of the radiant intensity as a function of the zenith angle is one of the most unknown properties on modelling skyglow. This is due to the collective effects of the artificial radiation emitted from the ground-based light sources. The emission function is a key property in characterising the sky brightness under arbitrary conditions, therefore it is required by modellers, environmental engineers, urban planners, light pollution researchers, and experimentalists who study the diffuse light of the night sky. As a matter of course, the emission function considers the public lighting system, which is in fact the main generator of the skyglow. Still, another class of light-emitting devices are gaining importance since their overuse and the urban sprawl of recent years. This paper will address the importance of the emission function in modelling skyglow and the factors involved in its characterization. On this subject, the author's intention is to organise, integrate, and evaluate previously published research in order to state the progress of current research toward clarifying this topic.
Entropy Constraints in the Ground State Formation of Magnetically Frustrated Systems
Sereni, Julian G.
2018-01-01
A systematic modification of the entropy trajectory (S_m(T)) is observed at very low temperature in magnetically frustrated systems as a consequence of the constraint (S_mg 0) imposed by the Nernst postulate. The lack of magnetic order allows to explore and compare new thermodynamic properties by tracing the specific heat (C_m) behavior down to the sub-Kelvin range. Some of the most relevant findings are: (i) a common C_m/T|_{T→ 0} ≈ 7 J/mol K^2 `plateau' in at least five Yb-based very-heavy-fermions (VHF) compounds; (ii) quantitative and qualitative differences between VHF and standard non-Fermi-liquids; (iii) entropy bottlenecks governing the change of S_m(T) trajectories in a continuous transition into alternative ground states. A comparative analysis of S_m(T→ 0) dependencies is performed in compounds suitable for adiabatic demagnetization processes according to their partial ^2 S_m/partial T^2 derivatives.
The effects of combined therapy of rheumatoid arthritis on the acute phase reactants.
Rexhepi, Sylejman; Rexhepi, Mjellma; Sahatçiu-Meka, Vjollca; Pllana, Ejup; Dragusha, Gani; Gashi, Masar; Rexhepi, Blerta
2009-01-01
The paper presents the results of studies of acute phase reactants in the 60 treated patients with rheumatoid arthritis. Patients were divided into two groups, depending on the applied treatment: group I (n = 30) was treated with methotrexate, sulfasalazine and hydroxychloroquine, and group II (n = 30) with methotrexate. The results of our study shows that there is a statistically significant reduction in the value of acute phase reactants and clinical parameters after treatment in both investigated groups of patients, and also a significant statistical difference between the first and second group of treated patients.
Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao
2017-09-21
To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.
Rieger, S.; Fischedick, M.; Boller, Klaus J.; Fallnich, Carsten
2016-01-01
We report on the first experimental demonstration of the suppression of spontaneous Raman scattering via ground state depletion. The concept of Raman suppression can be used to achieve sub-diffraction-limited resolution in label-free microscopy by exploiting spatially selective signal suppression
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
Magnasco, Valerio
2008-01-01
Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…
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...
Harbola, Varun
2011-01-01
In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…
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
State of the Art in Input Ground Motions for Seismic Fragility and Risk Assessment
Energy Technology Data Exchange (ETDEWEB)
Kim, Jung Han; Choi, In Kil; Kim, Min Kyu [KAERI, Daejeon (Korea, Republic of)
2016-05-15
The purpose of a Seismic Probabilistic Safety Analysis (SPSA) is to determine the probability distribution of core damage due to the potential effects of earthquakes. The SPSA is performed based on four steps, a seismic hazard analysis, a component fragility evaluation, a plant system and accident sequence analysis, and a consequence analysis. There are very different spectrum shapes in every ground motions. The structural response and the seismic load applied to equipment are greatly influenced by a spectral shape of the input ground motion. Therefore the input ground motion need to be determined under the same assumption in risk calculation. Several technic for the determination of input ground motions has developed and reviewed in this study. In this research, the methodologies of the determination of input ground motion for the seismic risk assessment are reviewed and discussed. It has developed to reduce the uncertainty in fragility curves and to remove the conservatism in risk values.
International Nuclear Information System (INIS)
Wang Baolin
1995-01-01
The analytical calculation of the nuclear ground state deformation of the even-even isotopes in the rare-earth region is given by utilizing the intrinsic states of the sdg interacting boson model. It is compared systematically with the reported theoretical and experimental results. It is shown that the sdg interacting boson model is a reasonable scheme for the description of even-even nuclei deformation
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 beef handling and cooking practices in restaurants in eight States.
Bogard, April K; Fuller, Candace C; Radke, Vincent; Selman, Carol A; Smith, Kirk E
2013-12-01
Eating in table-service restaurants has been implicated as a risk factor for Escherichia coli O157:H7 infection. To explore this association and learn about the prevalence of risky ground beef preparation practices in restaurants, the Environmental Health Specialists Network (EHS-Net) assessed ground beef handling policies and practices in restaurants in California, Colorado, Connecticut, Georgia, Minnesota, New York, Oregon, and Tennessee. Eligible restaurants prepared and served hamburgers. EHS-Net specialists interviewed a restaurant employee with authority over the kitchen (defined as the manager) using a standard questionnaire about food safety policies, hamburger preparation policies, and use of irradiated ground beef. Interviews were followed by observations of ground beef preparation. Data from 385 restaurants were analyzed: 67% of the restaurants were independently owned and 33% were chain restaurants; 75% of the restaurants were sit down, 19% were quick service or fast food, and 6% were cafeteria or buffet restaurants. Eighty-one percent of restaurants reported determining doneness of hamburgers by one or more subjective measures, and 49% reported that they never measure the final cook temperatures of hamburgers. At least two risky ground beef handling practices were observed in 53% of restaurants. Only 1% of restaurants reported purchasing irradiated ground beef, and 29% were unfamiliar with irradiated ground beef. Differences in risky ground beef handling policies and practices were noted for type of restaurant ownership (independently owned versus chain) and type of food service style (sit down versus quick service or fast food). This study revealed the pervasiveness of risky ground beef handling policies and practices in restaurants and the need for educational campaigns targeting food workers and managers. These results highlight the importance of continued efforts to reduce the prevalence of E. coli O157:H7 in ground beef.
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)
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.
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.
Cheung, Derek; Ma, Hong-jia; Yang, Jie
2009-01-01
The importance of research on misconceptions about chemical equilibrium is well recognized by educators, but in the past, researchers' interest has centered on student misconceptions and has neglected teacher misconceptions. Focusing on the effects of adding more reactants or products on chemical equilibrium, this article discusses the various…
Ilinich, O.M.; Cuperus, F.P.; Gemert, van R.W.; Gribov, E.N.; Nosova, L.V.
2000-01-01
The series of mono- and bi-metallic catalysts with Pd and/or Cu supported over γ-Al 2O 3 was investigated with respect to reduction of nitrate and nitrite ions in water by hydrogen. Pronounced limitations of catalytic performance due to intraporous diffusion of the reactants were observed in the
Chain and ladder models with two-body interactions and analytical ground states
Manna, Sourav; Nielsen, Anne E. B.
2018-05-01
We consider a family of spin-1 /2 models with few-body, SU(2)-invariant Hamiltonians and analytical ground states related to the one-dimensional (1D) Haldane-Shastry wave function. The spins are placed on the surface of a cylinder, and the standard 1D Haldane-Shastry model is obtained by placing the spins with equal spacing in a circle around the cylinder. Here, we show that another interesting family of models with two-body exchange interactions is obtained if we instead place the spins along one or two lines parallel to the cylinder axis, giving rise to chain and ladder models, respectively. We can change the scale along the cylinder axis without changing the radius of the cylinder. This gives us a parameter that controls the ratio between the circumference of the cylinder and all other length scales in the system. We use Monte Carlo simulations and analytical investigations to study how this ratio affects the properties of the models. If the ratio is large, we find that the two legs of the ladder decouple into two chains that are in a critical phase with Haldane-Shastry-like properties. If the ratio is small, the wave function reduces to a product of singlets. In between, we find that the behavior of the correlations and the Renyi entropy depends on the distance considered. For small distances the behavior is critical, and for long distances the correlations decay exponentially and the entropy shows an area law behavior. The distance up to which there is critical behavior gets larger as the ratio increases.
Fatal injuries among grounds maintenance workers: United States, 2003--2008.
2011-05-06
A total of 1,142 grounds maintenance workers (GMWs) were fatally injured at work during 2003--2008, an average of 190 each year. GMWs accounted for 3.4% of all occupational fatalities, and 31% of those GMWs were Hispanic or Latino. Approximately 83% of the Hispanic or Latino GMWs who died were born outside the United States. In 2008, approximately 1.52 million persons were employed as GMWs, constituting 1.0% of the U.S. workforce. During 2003--2007, an average of 13.3 per 100,000 employed GMWs died each year, compared with an overall rate of 4.0 fatalities per 100,000 U.S. workers. The rate of on-the-job fatal injuries among GMWs has remained elevated relative to other workers for >20 years. This report characterizes events leading to GMW fatalities and differences in fatality characteristics across demographic groups among GMWs, based on an evaluation of 2003--2008 data from the U.S. Department of Labor's Bureau of Labor Statistics (BLS) Census of Fatal Occupational Injuries (CFOI) program. The report also identifies workplace interventions that might reduce the incidence of fatal injuries. Major events leading to GMW occupational fatalities included transportation incidents (31%), contact with objects and equipment (25%), falls (23%), and traumatic acute exposures to harmful substances or environments (e.g., electrocution and drowning) (16%). To reduce the incidence of such fatalities, employers, trade and worker associations, and policy makers should focus on effective, targeted workplace safety interventions such as frequent hazard identification and training for specific hazards. Diversity among the populations of workers requires use of culture- and language-appropriate training techniques as part of comprehensive injury and illness prevention programs.
Ground States of Random Spanning Trees on a D-Wave 2X
Hall, J. S.; Hobl, L.; Novotny, M. A.; Michielsen, Kristel
The performances of two D-Wave 2 machines (476 and 496 qubits) and of a 1097-qubit D-Wave 2X were investigated. Each chip has a Chimera interaction graph calG . Problem input consists of values for the fields hj and for the two-qubit interactions Ji , j of an Ising spin-glass problem formulated on calG . Output is returned in terms of a spin configuration {sj } , with sj = +/- 1 . We generated random spanning trees (RSTs) uniformly distributed over all spanning trees of calG . On the 476-qubit D-Wave 2, RSTs were generated on the full chip with Ji , j = - 1 and hj = 0 and solved one thousand times. The distribution of solution energies and the average magnetization of each qubit were determined. On both the 476- and 1097-qubit machines, four identical spanning trees were generated on each quadrant of the chip. The statistical independence of these regions was investigated. In another study, on the D-Wave 2X, one hundred RSTs with random Ji , j ∈ { - 1 , 1 } and hj = 0 were generated on the full chip. Each RST problem was solved one hundred times and the number of times the ground state energy was found was recorded. This procedure was repeated for square subgraphs, with dimensions ranging from 7 ×7 to 11 ×11. Supported in part by NSF Grants DGE-0947419 and DMR-1206233. D-Wave time provided by D-Wave Systems and by the USRA Quantum Artificial Intelligence Laboratory Research Opportunity.
Accurate Determination of Rotational Energy Levels in the Ground State of ^{12}CH_4
Abe, M.; Iwakuni, K.; Okubo, S.; Sasada, H.
2013-06-01
We have measured absolute frequencies of saturated absorption of 183 allowed and 21 forbidden transitions in the νb{3} band of ^{12}CH_4 using an optical comb-referenced difference-frequency-generation spectrometer from 86.8 to 93.1 THz (from 2890 to 3100 wn). The pump and signal sources are a 1.06-μ m Nd:YAG laser and a 1.5-μ m extended-cavity laser diode. An enhanced-cavity absorption cell increases the optical electric field and enhances the sensitivity. The typical uncertainty is 3 kHz for the allowed transitions and 12 kHz for the forbidden transitions. Twenty combination differences are precisely determined, and the scalar rotational and centrifugal distortion constants of the ground state are thereby yielded as r@ = l@ r@ = l B_{{s}} (157 122 614.2 ± 1.5) kHz, D_{{s}} (3 328.545 ± 0.031) kHz, H_{{s}} (190.90 ± 0.26) Hz, and L_{{s}} (-13.16 ± 0.76) mHz. Here, B_{{s}} is the rotational constant and D_{{s}}, H_{{s}} and L_{{s}} are the scalar quartic, sextic, octic distortion constants. The relative uncertainties are considerably smaller than those obtained from global analysis of Fourier-transform infrared spectroscopy. S. Okubo, H. Nakayama, K. Iwakuni, H. Inaba and H. Sasada, Opt. Express 19, 23878 (2011). M. Abe, K. Iwakuni, S. Okubo, and H. Sasada, J. Opt. Soc. Am. B (to be published). S. Albert, S. Bauerecker, V. Boudon, L. R. Brown, J. -P. Champion, M. Loëte, A. Nikitin, and M. Quack, Chem. Phys. 356, 131 (2009).
Kipriyanov, Alexey A; Doktorov, Alexander B
2014-10-14
The analysis of general (matrix) kinetic equations for the mean survival probabilities of any of the species in a sample (or mean concentrations) has been made for a wide class of the multistage geminate reactions of the isolated pairs. These kinetic equations (obtained in the frame of the kinetic approach based on the concept of "effective" particles in Paper I) take into account various possible elementary reactions (stages of a multistage reaction) excluding monomolecular, but including physical and chemical processes of the change in internal quantum states carried out with the isolated pairs of reactants (or isolated reactants). The general basic principles of total and detailed balance have been established. The behavior of the reacting system has been considered on macroscopic time scales, and the universal long-term kinetics has been determined.
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.
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
EnviroAtlas - Above Ground Live Biomass Carbon Storage for the Conterminous United States- Forested
U.S. Environmental Protection Agency — This EnviroAtlas dataset includes the average above ground live dry biomass estimate for the Watershed Boundary Dataset (WBD) 12-digit Hydrologic Unit (HUC) in kg/m...
Evaluation of ground water quality of Mubi town in Adamawa State ...
African Journals Online (AJOL)
STORAGESEVER
2008-06-03
Jun 3, 2008 ... ... resultant of all the processes and reactions that act on the water from the ... chemical parameters and heavy metals' levels in the boreholes and .... for drinking water. Potassium concentration in the ground water varied from.
U.S. Environmental Protection Agency — This EnviroAtlas dataset includes the average below ground live tree root dry biomass estimate for the Watershed Boundary Dataset (WBD) 12-digit Hydrologic Unit...
Brandow, B. H.
1986-01-01
A variational study of ground states of the orbitally nondegenerate Anderson lattice model, using a wave function with one variational parameter per Bloch state k, has been extended to deal with essentially metallic systems having a nonintegral number of electrons per site. Quasiparticle excitations are obtained by direct appeal to Landau's original definition for interacting Fermi liquids, scrEqp(k,σ)=δEtotal/δn qp(k,σ). This approach provides a simple and explicit realization of the Luttinger picture of a periodic Fermi liquid. A close correspondence is maintained between the ``interacting'' (U=∞) system and the corresponding ``noninteracting'' (U=0) case, i.e., ordinary band theory; the result can be described as a renormalized band or renormalized hybridization theory. The occupation-number distribution for the conduction orbitals displays a finite discontinuity at the Fermi surface. If the d-f hybridization is nonzero throughout the Brillouin zone, the quasiparticle spectrum will always exhibit a gap, although this gap becomes exponentially small (i.e., of order TK) in the Kondo-lattice regime. In the ``ionic'' case with precisely two electrons per site, such a system may therefore exhibit an insulating (semiconducting) gap. The quasiparticle state density exhibits a prominent spike on each side of the spectral gap, just as in the elementary hybridization model (the U=0 case). For the metallic case, with a nonintegral number of electrons per site, the Fermi level falls within one of the two sharp density peaks. The effective mass at the Fermi surface tends to be very large; enhancements by a factor >~102 are quite feasible. The foregoing variational theory has also been refined by means of a trial wave function having two variational parameters per Bloch state k. The above qualitative features are all retained, with some quantitative differences, but there are also some qualitatively new features. The most interesting of these is the appearance, within
Effects of ligand substitution on the excited state dynamics of the Ru(dcbpy)(CO) 2I 2 complex
Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Haukka, Matti; Korppi-Tommola, Jouko
2003-11-01
Spectroscopic evidence suggest [PCCP 3 (2001) 1992] that illumination with visible light of the [ trans-I-Ru(dcbpy)(CO) 2I 2] (dcbpy= 4,4 '-dicarboxy-2,2 '-bipyridine) complex in solution induces dissociation of a CO group followed by reorganization of the ligands and attachment of a solvent molecule. In the present study, we report results on excited state dynamics of this ruthenium complex and its photoproduct. Femtosecond transient absorption measurements reveal dominance of excited state absorption of the reactant and the photoproduct [ cis-I-Ru(dcbpy)(CO)(Sol)I 2] (Sol=ethanol or acetonitrile) in the visible spectral region. The time-resolved measurements for the reactant at 77 K indicate interligand charge transfer from mixed Ru-I states to empty dcbpy orbitals. For the photoproduct, no such transfer was observed. In both complexes recovery from the lowest energy excited triplet state to the ground state occurs via two channels: radiative relaxation and a parallel barrier controlled non-radiative relaxation. The barrier is much higher in the reactant (about 850 cm -1) than in the product. A combination of DFT and ZINDO/CI calculations was used to estimate excited singlet and triplet spectra of the reactant and the product molecules. Calculated singlet-triplet difference spectra qualitatively match the observed transient spectra 500 fs after excitation supporting the idea that observed excited state relaxation occurs from the triplet states in both complexes.
Effects of ligand substitution on the excited state dynamics of the Ru(dcbpy)(CO)2I2 complex
International Nuclear Information System (INIS)
Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkioe, Pasi; Haukka, Matti; Korppi-Tommola, Jouko
2003-01-01
Spectroscopic evidence suggest [PCCP 3 (2001) 1992] that illumination with visible light of the [trans-I-Ru(dcbpy)(CO) 2 I 2 ] (dcbpy4,4 ' -dicarboxy-2,2 ' -bipyridine) complex in solution induces dissociation of a CO group followed by reorganization of the ligands and attachment of a solvent molecule. In the present study, we report results on excited state dynamics of this ruthenium complex and its photoproduct. Femtosecond transient absorption measurements reveal dominance of excited state absorption of the reactant and the photoproduct [cis-I-Ru(dcbpy)(CO)(Sol)I 2 ] (Sol=ethanol or acetonitrile) in the visible spectral region. The time-resolved measurements for the reactant at 77 K indicate interligand charge transfer from mixed Ru-I states to empty dcbpy orbitals. For the photoproduct, no such transfer was observed. In both complexes recovery from the lowest energy excited triplet state to the ground state occurs via two channels: radiative relaxation and a parallel barrier controlled non-radiative relaxation. The barrier is much higher in the reactant (about 850 cm -1 ) than in the product. A combination of DFT and ZINDO/CI calculations was used to estimate excited singlet and triplet spectra of the reactant and the product molecules. Calculated singlet-triplet difference spectra qualitatively match the observed transient spectra 500 fs after excitation supporting the idea that observed excited state relaxation occurs from the triplet states in both complexes
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.
Energy Technology Data Exchange (ETDEWEB)
Prima, Eka Cahya [Advanced Functional Material Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); Computational Material Design and Quantum Engineering Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); International Program on Science Education, Universitas Pendidikan Indonesia (Indonesia); Yuliarto, Brian; Suyatman, E-mail: yatman@tf.itb.ac.id [Advanced Functional Material Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); Dipojono, Hermawan Kresno [Computational Material Design and Quantum Engineering Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia)
2015-09-30
The aglycones of anthocyanidin dyes were previously reported to form carbinol pseudobase, cis-chalcone, and trans-chalcone due to the basic levels. The further investigations of ground and excited state properties of the dyes were characterized using density functional theory with PCM(UFF)/B3LYP/6-31+G(d,p) level in the basic solutions. However, to the best of our knowledge, the theoretical investigation of their potential photosensitizers has never been reported before. In this paper, the theoretical photovoltaic properties sensitized by dyes have been successfully investigated including the electron injections, the ground and excited state oxidation potentials, the estimated open circuit voltages, and the light harvesting efficiencies. The results prove that the electronic properties represented by dyes’ LUMO-HOMO levels will affect to the photovoltaic performances. Cis-chalcone dye is the best anthocyanidin aglycone dye with the electron injection spontaneity of −1.208 eV, the theoretical open circuit voltage of 1.781 V, and light harvesting efficiency of 56.55% due to the best HOMO-LUMO levels. Moreover, the ethanol solvent slightly contributes to the better cell performance than the water solvent dye because of the better oxidation potential stabilization in the ground state as well as in the excited state. These results are in good agreement with the known experimental report that the aglycones of anthocyanidin dyes in basic solvent are the high potential photosensitizers for dye-sensitized solar cell.
Bernstein, R. B.; Levine, R. D.
1972-01-01
Optimal means of characterizing the distribution of product energy states resulting from reactive collisions of molecules with restricted distributions of initial states are considered, along with those for characterizing the particular reactant state distribution which yields a given set of product states at a specified total energy. It is suggested to represent the energy-dependence of global-type results in the form of square-faced bar plots, and of data for specific-type experiments as triangular-faced prismatic plots. The essential parameters defining the internal state distribution are isolated, and the information content of such a distribution is put on a quantitative basis. The relationship between the information content, the surprisal, and the entropy of the continuous distribution is established. The concept of an entropy deficiency, which characterizes the specificity of product state formation, is suggested as a useful measure of the deviance from statistical behavior. The degradation of information by experimental averaging is considered, leading to bounds on the entropy deficiency.
Reformulation of the covering and quantizer problems as ground states of interacting particles
Torquato, S.
2010-11-01
It is known that the sphere-packing problem and the number-variance problem (closely related to an optimization problem in number theory) can be posed as energy minimizations associated with an infinite number of point particles in d -dimensional Euclidean space Rd interacting via certain repulsive pair potentials. We reformulate the covering and quantizer problems as the determination of the ground states of interacting particles in Rd that generally involve single-body, two-body, three-body, and higher-body interactions. This is done by linking the covering and quantizer problems to certain optimization problems involving the “void” nearest-neighbor functions that arise in the theory of random media and statistical mechanics. These reformulations, which again exemplify the deep interplay between geometry and physics, allow one now to employ theoretical and numerical optimization techniques to analyze and solve these energy minimization problems. The covering and quantizer problems have relevance in numerous applications, including wireless communication network layouts, the search of high-dimensional data parameter spaces, stereotactic radiation therapy, data compression, digital communications, meshing of space for numerical analysis, and coding and cryptography, among other examples. In the first three space dimensions, the best known solutions of the sphere-packing and number-variance problems (or their “dual” solutions) are directly related to those of the covering and quantizer problems, but such relationships may or may not exist for d≥4 , depending on the peculiarities of the dimensions involved. Our reformulation sheds light on the reasons for these similarities and differences. We also show that disordered saturated sphere packings provide relatively thin (economical) coverings and may yield thinner coverings than the best known lattice coverings in sufficiently large dimensions. In the case of the quantizer problem, we derive improved upper
Shell structure of the A = 6 ground states from three-body dynamics
International Nuclear Information System (INIS)
Lehman, D.R.; Parke, W.C.
1983-01-01
Three-body (αNN) models of the 6 He and 6 Li ground states are used to investigate their shell structure. Three models for each nucleus are considered: simple, full (nn), and full (np) for 6 He, and simple, full (0%), and full (4%) for 6 Li. The full models in both cases are obtained by including the S/sub 1/2/, P/sub 1/2/, and P/sub 3/2/ partial waves of the αN interaction, whereas the simple model truncates to only the strongly resonant P/sub 3/2/ wave. The 6 He full models distinguish between use of the nn or np parameters for the 1 S 0 NN interaction, while the 6 Li full models have either a pure 3 S 1 NN interaction (0%) or a 3 S 1 - 3 D 1 interaction that leads to a 4% d-wave component in the deuteron (4%). These models are used to calculate the probabilities of the orbital components of the wave functions, the configuration-space single-particle orbital densities, and the configuration-space two-particle wave function amplitudes in j-j coupling with the nucleon coordinates referred to the alpha particle as the ''core'' or ''center of force.'' The results are then compared with those from phenomenological and realistic-interaction shell models. Major findings of the comparison are the following: None of the shell models considered have a distribution of orbital probabilities across shells like that predicted by three-body models; the orbital rms radii from three-body models indicate an ordering of the orbits within shells, i.e., p/sub 1/2/ outside p/sub 3/2/, unlike oscillator shell models with a single oscillator parameter where the p-shell orbitals have the same shape; and, as expected, three-body orbital densities decay at large radial distances as exponentials rather than the too compact Gaussian falling off of oscillator shell models
From ground state to fission fragments: A complex, multi-dimensional multi-path problem
International Nuclear Information System (INIS)
Moeller, P.; Nix, J.R.; Swiatecki, W.J.
1992-01-01
Experimental results on the fission properties of nuclei close to 264 Fm show sudden and large changes with a change of only one or two neutrons or protons. The nucleus 258 Fm, for instance, undergoes symmetric fission with a half-life of about 0.4 ms and a kinetic-energy distribution peaked at about 235 MeV whereas 256 Fm undergoes asymmetric fission with a half-life of about 3 h and a kinetic-energy distribution peaked at about 200 MeV. Qualitatively, these sudden changes have been postulated to be due to the emergence of fragment shells in symmetric-fission products close to 132 Sn. Here we present a quantitative calculation that shows where high-kinetic-energy symmetric fusion occurs and why it is associated with a sudden and large decrease in fission half-lives. We base our study on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. We use the three-quadratic-surface parameterization to generate the shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. Since these shapes are thought to correspond to the scission shapes for the high-kinetic-energy events it is of crucial importance that a continuous sequence of shapes leading from the nuclear ground state to these configurations can be studied within the framework of the model. We present the results of the calculations in terms of potential-energy surfaces and fission half-lives for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. They clearly show the appearance of a second fission valley, which leads to scission configurations close to tow touching spheres, for fissioning systems in the vicinity of 264 Fm
Validity of single term energy expression for ground state rotational band of even-even nuclei
International Nuclear Information System (INIS)
Sharma, S.; Kumar, R.; Gupta, J.B.
2005-01-01
Full text: There are large numbers of empirical studies of gs band of even-even nuclei in various mass regions. The Bohr-Mottelson's energy expression is E(I) = AX + BX 2 +CX 3 +... where X = I(I+1). The anharmonic vibrator energy expression is: E(I) = al + bl 2 + cl 3 SF model with energy expression: E(I)= pX + qI + rXI... where the terms represents the rotational, vibrational and R-V interaction energy, respectively. The validity f the various energy expressions with two terms had been tested by Sharma for light, medium and heavy mass regions using R I s. R 4 plots (where, spin I=6, 8, 10, 12), which are parameter independent. It was also noted, that of the goodness of energy expression can be judged with the minimum input of energies (i.e. only 2 parameters) and predictability's of the model p to high spins. Recently, Gupta et. al proposed a single term energy expression (SSTE) which was applied for rare earth region. This proposed power law reflected the unity of rotation - vibration in a different way and was successful in explaining the structure of gs-band. It will be useful for test the single term energy expression for light and heavy mass region. The single term expression for energy of ground state band can be written as: E I =axI b , where the index b and the coefficient a are the constant for the band. The values of b+1 and a 1 are as follows: b 1 =log(R 1 )/log(I/2) and a 1 =E I /I b ... The following results were gained: 1) The sharp variation in the value of index b at given spin will be an indication of the change in the shape of the nucleus; 2) The value of E I /I b is fairly constant with spin below back-bending, which reflects the stability of shape with spin; 3) This proposed power law is successful in explaining the structure of gs-band of nuclei
Li, Li; Nishihara, Sadafumi; Inoue, Katsuya; Kurmoo, Mohamedally
2016-03-21
We report the exceptional observation of two different magnetic ground states (MGS), spin glass (SG, T(B) = 7 K) and ferrimagnet (FI, T(C) = 18 K), for one crystal structure of [{Mn(II)(D/L-NH2ala)}3{Mn(III)(CN)6}]·3H2O obtained from [Mn(CN)6](3-) and D/L-aminoalanine, in contrast to one MGS for [{Mn(II)(L-NH2ala)}3{Cr(III)(CN)6}]·3H2O. They consist of three Mn(NH2ala) helical chains bridged by M(III)(CN)6 to give the framework with disordered water molecules in channels and between the M(III)(CN)6. Both MGS are characterized by a negative Weiss constant, bifurcation in ZFC-FC magnetizations, blocking of the moments, both components of the ac susceptibilities, and hysteresis. They differ in the critical temperatures, absolute magnetization for 5 Oe FC (lack of spontaneous magnetization for the SG), and the shapes of the hysteresis and coercive fields. While isotropic pressure increases both T(crit) and the magnetizations linearly and reversibly in each case, dehydration progressively transforms the FI into the SG as followed by concerted in situ magnetic measurements and single-crystal diffraction. The relative strengths of the two moderate Mn(III)-CN-Mn(II) antiferromagnetic (J1 and J2), the weak Mn(II)-OCO-Mn(II) (J3), and Dzyaloshinkii-Moriya antisymmetric (DM) interactions generate the two sets of characters. Examination of the bond lengths and angles for several crystals and their corresponding magnetic properties reveals a correlation between the distortion of Mn(III)(CN)6 and the MGS. SG is favored by higher magnetic anisotropy by less distorted Mn(III)(CN)6 in good accordance with the Mn-Cr system. This conclusion is also born out of the magnetization measurements on orientated single crystals with fields parallel and perpendicular to the unique c axis of the hexagonal space group.
Energy Technology Data Exchange (ETDEWEB)
Vorotilin, V. P., E-mail: VPVorotilin@yandex.ru [Russian Academy of Sciences, Institute of Applied Mechanics (Russian Federation)
2017-01-15
A generalization of the theory of chemical transformation processes under turbulent mixing of reactants and arbitrary values of the rate of molecular reactions is presented that was previously developed for the variant of an instantaneous reaction [13]. The use of the features of instantaneous reactions when considering the general case, namely, the introduction of the concept of effective reaction for the reactant volumes and writing a closing conservation equation for these volumes, became possible due to the partition of the whole amount of reactants into “active” and “passive” classes; the reactants of the first class are not mixed and react by the mechanism of instantaneous reactions, while the reactants of the second class approach each other only through molecular diffusion, and therefore their contribution to the reaction process can be neglected. The physical mechanism of reaction for the limit regime of an ideal mixing reactor (IMR) is revealed and described. Although formally the reaction rate in this regime depends on the concentration of passive fractions of the reactants, according to the theory presented, the true (hidden) mechanism of the reaction is associated only with the reaction of the active fractions of the reactants with vanishingly small concentration in the volume of the reactor. It is shown that the rate constant of fast chemical reactions can be evaluated when the mixing intensity of reactants is much less than that needed to reach the mixing conditions in an IMR.
Study of Ground State Wave-function of the Neutron-rich 29,30Na Isotopes through Coulomb Breakup
Directory of Open Access Journals (Sweden)
Rahaman A.
2014-03-01
Full Text Available Coulomb breakup of unstable neutron rich nuclei 29,30Na around the ‘island of inversion’ has been studied at energy around 434 MeV/nucleon and 409 MeV/nucleon respectively. Four momentum vectors of fragments, decay neutron from excited projectile and γ-rays emitted from excited fragments after Coulomb breakup are measured in coincidence. For these nuclei, the low-lying dipole strength above one neutron threshold can be explained by direct breakup model. The analysis for Coulomb breakup of 29,30Na shows that large amount of the cross section yields the 28Na, 29Na core in ground state. The predominant ground-state configuration of 29,30Na is found to be 28Na(g.s⊗νs1/2 and 29Na(g.s⊗νs1/2,respectively.
Motta, Mario; Zhang, Shiwei
2017-11-14
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.
The ground state infrared spectrum of the MnH radical ( 7Σ) from diode laser spectroscopy
Urban, Rolf-Dieter; Jones, Harold
1989-11-01
The infrared spectrum of the manganese hydride radical ( 55MnH) in its ground electronic state ( 7Σ) has been observed using a diode laser spectrometer. The wavenumbers of twelve transitions of the v=1→0 band, five of the v=2→1 band and seven of the v=3→2 band have been measured with a nominal accuracy of ±0.001 cm -1. Coupling between the electronic spin ( S=3) and the overall molecular rotation causes each ro-vibrational transition with N>3 to be split (γ splitting) into seven components each separated by a few hundredths of a wavenumber. In most cases the complete structure was resolved. Correction terms arising from spin-spin coupling had to be included in the analysis. This work has produced the most accurate set of ground-state parameters available for MnH.
Feng, Jin-Shan; Tan, Lei; Gu, Huai-Qiang; Liu, Wu-Ming
2017-12-01
We theoretically analyze the ground-state cooling of an optically levitated nanosphere in the unresolved-sideband regime by introducing a coupled high-quality-factor cavity. On account of the quantum interference stemming from the presence of the coupled cavity, the spectral density of the optical force exerting on the nanosphere gets changed and then the symmetry between the heating and the cooling processes is broken. Through adjusting the detuning of a strong-dissipative cavity mode, one obtains an enhanced net cooling rate for the nanosphere. It is illustrated that the ground-state cooling can be realized in the unresolved sideband regime even if the effective optomechanical coupling is weaker than the frequency of the nanosphere, which can be understood by the picture that the effective interplay of the nanosphere and the auxiliary cavity mode brings the system back to an effective resolved regime. Besides, the coupled cavity refines the dynamical stability of the system.
Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu
2018-05-01
Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.
TDHF study of the He+ collision on atomic He targets at the 8Be ground state energy
International Nuclear Information System (INIS)
Cai, J.; Shoppa, T.D.; Langanke, K.
1997-01-01
Experimentally the 8 Be ground state resonance has been studied in He + collisions on atomic He atoms. The nuclear resonance manifests itself by satellite resonance lines corresponding to different electron configurations of the Be ion. Experimentally a large probability for the emission of one electron has been deduced. We study the atomic He + +He collision within a model in which the evolution of the electron wavefunction is treated dynamically in the TDHF scheme, and the motion of the nuclei is treated classically. In agreement with experiment we find a large probability for one electron to be emitted into the continuum during the lifetime of the 8 Be ground state resonance. (orig.). With 2 figs., 1 tab
Vibrational Relaxation of Ground-State Oxygen Molecules With Atomic Oxygen and Carbon Dioxide
Saran, D. V.; Pejakovic, D. A.; Copeland, R. A.
2008-12-01
Vertical water vapor profiles are key to understanding the composition and energy budget in the mesosphere and lower thermosphere (MLT). The SABER instrument onboard NASA's TIMED satellite measures such profiles by detecting H2O(ν2) emission in the 6.8 μm region. Collisional deactivation of vibrationally excited O2, O2(X3Σ-g, υ = 1) + H2O ↔ O2(X3Σ-g, υ = 0) + H2O(ν2), is an important source of H2O(ν2). A recent study has identified two other processes involving excited O2 that control H2O(ν2) population in the MLT: (1) the vibrational-translational (V-T) relaxation of O2(X3Σ-g, υ = 1) level by atomic oxygen and (2) the V-V exchange between CO2 and excited O2 molecules [1]. Over the past few years SRI researchers have measured the atomic oxygen removal process mentioned above at room temperature [2] and 240 K [3]. These measurements have been incorporated into the models for H2O(ν2) emission [1]. Here we report laboratory studies of the collisional removal of O2(X3Σ-g, υ = 1) by O(3P) at room temperature and below, reaching temperatures relevant to mesopause and polar summer MLT (~150 K). Instead of directly detecting the O2(X3Σ-g, υ = 1) population, a technically simpler approach is used in which the υ = 1 level of the O2(a1Δg) state is monitored. A two-laser method is employed, in which the pulsed output of the first laser near 285 nm photodissociates ozone to produce atomic oxygen and O2(a1Δg, υ = 1), and the pulsed output of the second laser detects O2(a1Δg, υ = 1) via resonance-enhanced multiphoton ionization. With ground-state O2 present, owing to the rapid equilibration of the O2(X3Σ-g, υ = 1) and O2(a1Δg, υ = 1) populations via the processes O2(a1Δg, υ = 1) + O2(X3Σ-g, υ = 0) ↔ O2(a1Δg, υ = 0) + O2(X3Σ-g, υ = 1), the information on the O2(X3Σ-g, υ = 1) kinetics is extracted from the O2(a1Δg, υ = 1) temporal evolution. In addition, measurements of the removal of O2(X3Σ-g, υ = 1) by CO2 at room temperature will also
The separation of vibrational coherence from ground- and excited-electronic states in P3HT film
International Nuclear Information System (INIS)
Song, Yin; Hellmann, Christoph; Stingelin, Natalie; Scholes, Gregory D.
2015-01-01
Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S(λ 1 ,T ~ 2 ,λ 3 )) along the population time (T ~ 2 ) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S(λ 1 ,ν ~ 2 ,λ 3 )). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ν ~ 2 ) in the rephasing beating map and at negative frequency (−ν ~ 2 ) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems
The separation of vibrational coherence from ground- and excited-electronic states in P3HT film
Song, Yin
2015-06-07
© 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S (λ 1, T∼ 2, λ 3)) along the population time (T∼ 2) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S (λ 1, ν∼ 2, λ 3)). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ ν∼ 2) in the rephasing beating map and at negative frequency (- ν∼ 2) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems.
International Nuclear Information System (INIS)
Singh, T.S.C.; Choudhury, K.B.; Singh, M.B.; Deb, N.C.; Mukherjee, S.C.; Mazumdar, P.S.
1997-01-01
Total cross sections (TCS) and single differential cross sections (SDCS) have been computed for the single ionization of the ground state of helium by electron impact in a distorted wave formalism which takes into account the effects of the initial and final channel distortions. The present TCS and SDCS results are in fair agreement with the measured values and other theoretical predictions for the incident electron energy E i > 150 eV. (orig.)
Scheidsteger, T.; Urbschat, H.; Griffiths, R. B.; Schellnhuber, H. J.
1997-01-01
A procedure is described for efficiently finding the ground state energy and configuration for a Frenkel-Kontorova model in a periodic potential, consisting of N parabolic segments of identical curvature in each period, through a numerical solution of the convex minimization problem described in the preceding paper. The key elements are the use of subdifferentials to describe the structure of the minimization problem; an intuitive picture of how to solve it, based on motion of quasiparticles;...
International Nuclear Information System (INIS)
Koeppel, T.; Harvey, M.
1984-06-01
A new numerical method is applied to solving the equations of motion of the Friedberg-Lee Soliton model for both ground and spherically symmetric excited states. General results have been obtained over a wide range of parameters. Critical coupling constants and critical particle numbers have been determined below which soliton solutions cease to exist. The static properties of the proton are considered to show that as presently formulated the model fails to fit all experimental data for any set of parameters
International Nuclear Information System (INIS)
Flocard, H.
1975-04-01
Hartree-Fock results concerning the ground state properties of some S-D shell nuclei are discussed. Two different Skyrme interactions have been used. They both lead to good agreement with the experimental total binding energies, charge radii and multipole moments. In particular the observed prolate-oblate transitions occuring in the S-D shell are reproduced. The calculated spectroscopic factors are also shown to be consistent with experimental data [fr
A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation
Czech Academy of Sciences Publication Activity Database
Roithová, Jana; Hrušák, Jan; Herman, Zdeněk
2003-01-01
Roč. 228, - (2003), s. 497-506 ISSN 1387-3806 R&D Projects: GA ČR GA203/00/0632; GA AV ČR KJB4040302; GA MŠk ME 561 Institutional research plan: CEZ:AV0Z4040901 Keywords : dications * ground and excited states * ionization energy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.361, year: 2003
Krim, Lahouari; Nourry, Sendres
2015-06-01
In the last few years, ambitious programs were launched to probe the interstellar medium always more accurately. One of the major challenges of these missions remains the detection of prebiotic compounds and the understanding of reaction pathways leading to their formation. These complex heterogeneous reactions mainly occur on icy dust grains, and their studies require the coupling of laboratory experiments mimicking the extreme conditions of extreme cold and dilute media. For that purpose, we have developed an original experimental approach that combine the study of heterogeneous reactions (by exposing neutral molecules adsorbed on ice to non-energetic radicals H, OH, N...) and a neon matrix isolation study at very low temperatures, which is of paramount importance to isolate and characterize highly reactive reaction intermediates. Such experimental approach has already provided answers to many questions raised about some astrochemically-relevant reactions occurring in the ground state on the surface of dust grain ices in dense molecular clouds. The aim of this new present work is to show the implication of ground state atomic nitrogen on hydrogen atom abstraction reactions from some astrochemically-relevant species, at very low temperatures (3K-20K), without providing any external energy. Under cryogenic temperatures and with high barrier heights, such reactions involving N(4S) nitrogen atoms should not occur spontaneously and require an initiating energy. However, the detection of some radicals species as byproducts, in our solid samples left in the dark for hours at 10K, proves that hydrogen abstraction reactions involving ground state N(4S) nitrogen atoms may occur in solid phase at cryogenic temperatures. Our results show the efficiency of radical species formation stemming from non-energetic N-atoms and astrochemically-relevant molecules. We will then discuss how such reactions, involving nitrogen atoms in their ground states, might be the first key step
Mixing of ground-state rotational and gamma and beta vibrational bands in the region A>=228
Energy Technology Data Exchange (ETDEWEB)
Mittal, R; Sahota, H S [Punjabi Univ., Patiala (India). Dept. of Physics
1983-06-21
The mixing of beta, gamma and ground-state bands has been investigated through the experimental determination of mixing parameters Zsub(..gamma..) and Zsub(..beta gamma..). These Zsub(..gamma..) values have been compared with the theoretical calculations of this parameter from the solutions of time-dependent HFB equations on the adiabatic and nonadiabatic assumptions. The experimental values are in better agreement with the results obtained under the nonadiabatic assumption, valid for small deviations from the spherical symmetry.
International Nuclear Information System (INIS)
Lis, S.; Elbanowski, M.; Marciniak, B.
1989-01-01
The Tb(3)-acetylacetone system in ethanol solution has been studied by spectroscopic methods. The formation of a Tb(3)/acetylacetone (1:1) complex in the ground state has been proved and its stability constant determined, K = (0,97 ± 0,06).10 4 dm 3 mol -1 . The role of this complex in the spectrofluorimetric determination of Ln(3) ions in the presence of acetylacetone has been discussed. (Authors)