BiH(D,T)分子基态结构与势能函数

采用量子力学从头计算方法,运用单双取代二次组态相互作用和单双（三）取代二次组态相互作用并结合LanL2DZ基组,计算优化了BiH（D,T）分子基态X³Σ的结构和离解能.并采用最小二乘法拟合改进的Murrell-Sorbie 函数得到了相应的势能函数.计算得到的光谱常数与实验光谱数据符合很好. 关键词： BiH（D T）分子基态 势能函数 Murrell-Sorbie函数     

一维分子晶体系统的极化子-孤子压缩态、系统基态性质和量子涨落

基于一维分子晶体系统的 Holstein 模型,采用压缩-相干态展开方法,计及电子-声子间量子关联和重整化平移修正,分析和研究电子-双声子相互作用对极化子-孤子系统基态性质和量子涨落的影响.推导了一维极化子-孤子系统的封闭形式非线性方程.应用非线性项展开方法,给出非线性方程的解析解和相关基态特性结果.研究表明,仅当电子-双声子耦合强度 g₁<0时非线性方程才有孤波解,此时声子量子涨落效应随着压缩的增加,极化子-孤子系统基态能量变得更负,孤子局域减少,孤子态更加稳定;另一方面,电子密度涨落〈Δ²n〉和声子坐标-动量的不确定量〈Δ²p〉〈Δ²q〉比无声子压缩效应的大,极化子结合能变得更负.特别是,当g₁<0时,双声子效应的量子涨落〈Δ²n〉与〈Δ²p〉〈Δ²q〉的值比单声子情况有明显增加. 关键词： 压缩-相干态展开 极化子-孤子态与量子涨落 电子-双声子相互作用 非线性薛定谔方程     

GaH(D,T)分子基态结构与势能函数

采用量子力学从头计算方法,运用单双取代二次组态相互作用和单双（三）取代二次组态相互作用并考虑基组6-311++G（3df,3pd）计算优化了GaH（D,T）分子基态X¹Σ⁺的结构和离解能.并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应的势能函数.计算得到的光谱常数与实验光谱数据符合得很好. 关键词： GaH（D T）分子基态 势能函数 Murrell-Sorbie函数     

Strongly correlated Fermi systems as a new state of matter

The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion (HF) metals, two-dimensional liquids like ³He, compounds with quantum spin liquids, quasicrystals, and systems with one-dimensional quantum spin liquid. We name these various systems HF compounds, since they exhibit the behavior typical of HF metals. In HF compounds at zero temperature the unique phase transition, dubbed throughout as the fermion condensation quantum phase transition (FCQPT) can occur; this FCQPT creates flat bands which in turn lead to the specific state, known as the fermion condensate. Unlimited increase of the effective mass of quasiparticles signifies FCQPT; these quasiparticles determine the thermodynamic, transport and relaxation properties of HF compounds. Our discussion of numerous salient experimental data within the framework of FCQPT resolves the mystery of the new state of matter. Thus, FCQPT and the fermion condensation can be considered as the universal reason for the non-Fermi liquid behavior observed in various HF compounds. We show analytically and using arguments based completely on the experimental grounds that these systems exhibit universal scaling behavior of their thermodynamic, transport and relaxation properties. Therefore, the quantum physics of different HF compounds is universal, and emerges regardless of the microscopic structure of the compounds. This uniform behavior allows us to view it as the main characteristic of a new state of matter exhibited by HF compounds.     

Energy levels of λx 2k anharmonic oscillators using the quantum normal form

The ground state and first few excited energy levels of the generalized anharmonic oscillator defined by the HamiltonianH=–d ²/dx ²+x ²+x ^2k (k=3, 4,...) have been calculated by employing the method of quantum normal form, which is the quantum mechanical analogue of the classical Birkhoff-Gustavson normal form. The present energy eigenvalues are consistent with other tabulations of the energy levels.     

Finite-Size Scaling in the Energy-Entropy Plane for the 2D ± Ising Spin Glass

For L × L square lattices with L ≤ 20 the 2D Ising spin glass with +1 and −1 bonds is found to have a strong correlation between the energy and the entropy of its ground states. A fit to the data gives the result that each additional broken bond in the ground state of a particular sample of random bonds increases the ground state degeneracy by approximately a factor of 10/3. For x=0.5 (where x is the fraction of negative bonds), over this range of L, the characteristic entropy defined by the energy-entropy correlation scales with size as L ^1.78(2). Anomalous scaling is not found for the characteristic energy, which essentially scales as L ². When x=0.25, a crossover to L ² scaling of the entropy is seen near L=12. The results found here suggest a natural mechanism for the unusual behavior of the low temperature specific heat of this model, and illustrate the dangers of extrapolating from small L. PACS numbers: 75.10.Nr, 75.40.Mg, 75.50.Lk     

Simplified t-matrix method for binding energy calculation of solid 3He

A simplification of the t-matrix method for calculating the ground state energy of solid ³He is proposed. It avoids the problem of parity violation and also facilitates the numerical computation of the ground state energy of a quantum crystal.     

Approximate vacuums in (:φ2m :g(x))2 field theories and perturbation series

A class of perturbation problems is considered, in which the Rayleigh-Schrödinger perturbation series for the ground state eigenvalue and eigenvector are presumed to diverge. This class includes the (:^2m :g(x))₂, (m=2, 3) quantum field theory models and the quantum mechanical anharmonic oscillator. It is shown that, using matrix elements and vectors which occur in the series coefficients, one may construct convergent approximants to the eigenvalue and eigenvector. Results of a calculation of the ground state energy of thex ⁴ anharmonic oscillator are given.Supported in part by the National Research Council of Canada.     

The phase transition in the discrete Gaussian chain with 1/r 2 interaction energy

We exhibit a phase transition from a rough high-temperature phase to a rigid (localized) low-temperature phase in the discrete Gaussian chain with 1/r ² interaction energy. This transition is related to a localization transition in the ground state for a quantum mechanical particle in a one-dimensional periodic potential, coupled to quantum 1/f noise.This paper is dedicated to J. L. Lebowitz on the occasion of his 60th birthday     

Determination of Rydberg <Emphasis Type="Italic">S</Emphasis> and <Emphasis Type="Italic">P</Emphasis><Superscript>○</Superscript> levels of Cs-like ions by interpolation of relativistic quantum defects

Interpolation of relativistic quantum defects is used for determining the energies of Rydberg levels of Cs-like ions. For this purpose, the values of relativistic quantum defects calculated by the Dirac-Fock method are approximated by a quadratic polynomial. Using the continuous function μ(E) obtained in this way, one can easily determine the energies for any discrete level. The approximation coefficients corresponding to the nS _1/2, nP ₁^2/○, and nP ₃^2/○ levels are presented. For better agreement with experiment, it is proposed to add to the quantum defect an empiric correction that weakly depends on energy. It is shown how the ground configuration varies along the isoelectronic sequence of cesium; namely, while neutral Cs has a single valence 6s electron in the ground state, Ho¹²⁺ has nine 4f electrons in the valence shell.     

Biexcitonic absorption in a disk-shaped GaN quantum dot

The present work investigates the nonlinear optical properties of a GaN quantum dot in the disk limit via the exciton and biexciton states using the compact density matrix formalism. Based on this model, we calculate the ground state energy of the exciton and biexciton states by the variation method, within envelope function and effective mass approximations. Linear and nonlinear optical absorption (α ⁽¹⁾, α ⁽³⁾) and oscillator strengths attributed to the optical transitions are obtained. The details of the behaviour of α ⁽¹⁾ and α ⁽³⁾ around the resonance frequencies and for different quantum dot geometries are presented. It is found that the size of quantum dot and the optical intensity have a remarkable effect on the optical absorption, and the biexcitonic two-photon absorption coefficient(K ₂) has also been calculated in this system. The results show that this parameter is strongly affected by the size of the quantum dot.     

Properties of ground state and anomalous quantum fluctuations in one-dimensional polaron-soliton systems—the effects of electron-two-phonon interaction and non-adiabatic quantum correlations

Based on the Holstein model Hamiltonian of one-dimensional molecular crystals, by making use of the expansion approach of the correlated squeezed-coherent states of phonon instead of the two-phonon coherent state expansion scheme, the properties of the ground state and the anomalous quantum fluctuations are investigated in a strongly coupled electron-phonon system with special consideration of the electron-two-phonon interaction. The effective renormalization (αi) of the displacement of the squeezed phonons with the effect of the squeezed-coherent states of phonon and both the electron-displaced phonon and the polaron-squeezed phonon correlations have been combined to obtain the anomalous quantum fluctuations for the corrections of the coherent state. Due to these non-adiabatic correlations, the effective displacement parameter αi is larger than the ordinary parameter α (0) i . In comparison with the electron-one-phonon interaction (g) corrected as αig, we have found the electron-two-phonon interaction (g1) corrected as αi2 g1 is enhanced significantly. For this reason, the ground state energy (E(2) 0 ) contributed by the electron-two-phonon interaction is more negative than the single-phonon case (E(1) 0 ) and the soliton solution is more stable. At the same time, the effects of the electron-two-phonon interaction greatly increase the polaron energy and the quantum fluctuations. Furthermore, in a deeper level, we have considered the effect of the polaron-squeezed phonon correlation (f-correlation). Since this correlation parameter f > 1, this effect will strengthen the electron-one and two-phonon interactions by fαig and f2αi2 g1, respectively. The final results show that the ground state energy and the polaron energy will appear more negative further and the quantum fluctuations will gain further improvement.     

Equation of State of 20Ne gas in the temperature-range 27–36 K

The many-body phase shifts for ²⁰Ne gas are calculated for low number densities in the temperature-range 27–36?K, using the Galitskii-Migdal-Feynman formalism. These phase shifts are inserted in the Beth-Uhlenbeck formula to determine the quantum second virial coefficient. This is compared to the classical coefficient as well as to the experimental values and other theoretical results. It is used to investigate the pressure-volume-temperature behavior of the gas and to compute other thermodynamic properties – the Helmholtz free energy, total internal energy, entropy, and specific heat capacity – for a number density of 1×?10²⁷ atoms/m³. Our results show that, in cooling and compressing the system, vapor-liquid condensation always occurs.     

The classical limit of quantum spin systems

We derive a classical integral representation for the partition function,Z ^Q , of a quantum spin system. With it we can obtain upper and lower bounds to the quantum free energy (or ground state energy) in terms of two classical free energies (or ground state energies). These bounds permit us to prove that when the spin angular momentumJ (but after the thermodynamic limit) the quantum free energy (or ground state energy) is equal to the classical value. In normal cases, our inequality isZ ^C (J)Z ^Q (J)Z ^C (J+1).On leave from the Department of Mathematics, M.I.T., Cambridge, Mass. 02139, USA. Work partially supported by National Science Foundation Grant GP-31674X and by a Guggenheim Memorial Foundation Fellowship.     

Hearing the zero locus of a magnetic field

We investigate the ground state of a two-dimensional quantum particle in a magnetic field where the field vanishes nondegenerately along a closed curve. We show that the ground state concentrates on this curve ase/h tends to infinity, wheree is the charge, and that the ground state energy grows like (e/h)^2/3. These statements are true for any energy level, the level being fixed as the charge tends to infinity. If the magnitude of the gradient of the magnetic field is a constantb ₀ along its zero locus, then we get the precise asymptotics(e/h) ^2/3 (b ₀) ^2/3 E _* +O(1) for every energy level. The constantE _* .5698 is the infimum of the ground state energiesE() of the anharmonic oscillator family .     

乙醇-水团簇分子形成激基缔合物及荧光发射机理研究

紫外光照射具有特殊结构的长链式乙醇-水团簇分子时,处于激发态和基态的分子形成了分子间激基缔合物,并发射荧光.根据实验结果分析和能量转移理论可知,激发态单分子和激基缔合物间形成了电子迁移洛合物并发生了能量转移.根据Mulliken理论对电子迁移洛合物进行量子力学处理,得出了团簇分子在基态和激发态能量E^b_N和E^b_E以及由于电子迁移而引起的静电相互作用能E^s;根 关键词： 荧光光谱 激基缔合物 电子迁移 乙醇-水团簇     

Ground state pressure and energy density of an interacting homogeneous Bose gas in two dimensions

We consider an interacting homogeneous Bose gas at zero temperature in two spatial dimensions. The properties of the system can be calculated as an expansion in powers of g, where g is the coupling constant. We calculate the ground state pressure and the ground state energy density to second order in the quantum loop expansion. The renormalization group is used to sum up leading and subleading logarithms from all orders in perturbation theory. In the dilute limit, the renormalization group improved pressure and energy density are expansions in powers of the T ^2B and T ^2Bln(T ^2B), respectively, where T ^2B is the two-body T-matrix. Received 19 April 2002 Published online 13 August 2002     

A Discrete Density Matrix Theory for Atoms¶in Strong Magnetic Fields

This paper concerns the asymptotic ground state properties of heavy atoms in strong, homogeneous magnetic fields. In the limit when the nuclear charge Z tends to ∞ with the magnetic field B satisfying B>> Z ^4/3 all the electrons are confined to the lowest Landau band. We consider here an energy functional, whose variable is a sequence of one-dimensional density matrices corresponding to different angular momentum functions in the lowest Landau band. We study this functional in detail and derive various interesting properties, which are compared with the density matrix (DM) theory introduced by Lieb, Solovej and Yngvason. In contrast to the DM theory the variable perpendicular to the field is replaced by the discrete angular momentum quantum numbers. Hence we call the new functional a discrete density matrix (DDM) functional. We relate this DDM theory to the lowest Landau band quantum mechanics and show that it reproduces correctly the ground state energy apart from errors due to the indirect part of the Coulomb interaction energy. Received: 20 October 2000 / Accepted: 3 November 2000     

Second wind of the Dulong-Petit law at a quantum critical point

Renewed interest in ³He physics has been stimulated by experimental observation of non-Fermi-liquid behavior of dense ³He films at low temperatures. Abnormal behavior of the specific heat C(T) of two-dimensional liquid ³He is demonstrated in the occurrence of a T-independent term in C(T). To uncover the origin of this phenomenon, we have considered the group velocity of transverse zero sound propagating in a strongly correlated Fermi liquid. For the first time, it is shown that if two-dimensional liquid ³He is located in the vicinity of the quantum critical point associated with a divergent quasiparticle effective mass, the group velocity depends strongly on temperature and vanishes as T is lowered toward zero. The predicted vigorous dependence of the group velocity can be detected in experimental measurements on liquid ³He films. We have demonstrated that the contribution to the specific heat coming from the boson part of the free energy due to the transverse zero-sound mode follows the Dulong-Petit Law. In the case of two-dimensional liquid ³He, the specific heat becomes independent of temperature at some characteristic temperature of a few millikelvins.     

Harmonically trapped ideal quantum gases

We solve the problem of a Bose or Fermi gas in d-dimensions trapped by δ ⩽ d mutually perpendicular harmonic oscillator potentials. From the grand potential we derive their thermodynamic functions (internal energy, specific heat, etc.) as well as a generalized density of states. The Bose gas exhibits Bose-Einstein condensation at a nonzero critical temperature T _c if and only if d + δ > 2, along with a jump in the specific heat at T _c if and only if d + δ > 4. Specific heats for both gas types precisely coincide as functions of temperature when d + δ = 2. The trapped system behaves like an ideal free quantum gas in d + δ dimensions. For δ = 0 we recover all known thermodynamic properties of ideal quantum gases in d dimensions, while in 3D for δ = 1, 2 and 3 one simulates behavior reminiscent of quantum wells, wires anddots, respectively. Good agreement is found between experimental critical temperatures for the trapped boson gases ₃₇ ⁸⁷Rb, ₃ ⁷Li, ₃₇ ⁸⁵Rb, ₂ ⁴He, ₁₉ ⁴¹K and the known theoretical expression which is a special case for d = δ = 3, but only moderate agreement for ₁₁ ²⁷Na and ₁ ¹H. Received 17 July 2002 / Received in final form 14 October 2002 Published online 21 January 2003 RID="a" ID="a"e-mail: mdgg@hp.fciencias.unam.mx