Infrared transitions of C2D6 from v 4 to the interacting system v 4+ v 6, v 4+ v8, v 3+ 2v 4: rotational analysis,and torsional splitting in the v 3+ 2v 4 and v 3+ v 4 states

The hot infrared transitions of C₂D₆ from the υ₄(A_1u ) to the υ₄ + υ₆(A_2g ) and υ₄ + υ₈(E _g ) vibrational states, observed from 960 to 1180 cm^?1, have been rotationally analysed on a high-resolution Fourier transform spectrum (full width at half-maximum about 0·0030 cm^?1). The vibration-rotation interactions affecting the upper vibrational states are very similar to those of the corresponding cold system. A strong x,y Coriolis interaction between υ₄ + υ₆ and υ₄ + υ₈, with K-level crossing, generates large displacements of the rotational components of both vibrational states, tuning them to additional local resonances in several spectral regions. Thus l resonances with Δl = ±2, Δk = ±1 occur within υ₄ + υ₈. A x,y Coriolis-type resonance between υ₄ + υ₈(?l,K ? 1) and υ₃ + 2υ₄(K) occurs at K = 11,12,13, and a further coupling of υ₄ + υ₈(+l,K + 1) and υ₃ + 2υ₄(K + 3) is most effective at K = 11 and 12. These resonances induce torsional splittings on the perturbed levels of υ₄ + υ₈ and allow us to determine the torsional splittings in the υ₃ + 2υ₄ state. The vibration-rotation constants of υ₄ + υ₆, υ₄ + υ₈ and υ₃ + 2υ₄, several interaction parameters and the torsional splitting of υ₃ + 2υ₄ have been determined by least-squares fit of 1391 observed transition wavenumbers, with an overall standard deviation σ = 0·75 × 10^?3 cm^?1. The vibrational wavenumbers found for the four torsional components of (υ₃ + 2υ₄)? υ₄ are υ(E_3d) = 1040·961 82(809)cm^?1, υ(A_3d) = 1041·218 27(865)cm^?1, υ(E_3s) = 1041·225 23(662)cm^?1 and υ(A_1s) = 1041·407 77(633)cm^?1. These are anomalous for both the order of the torsional components and the magnitudes of their separations. We believe that this is mainly due to the interactions of υ₃ + 2υ₄ with the torsional manifolds with υ₃ = 0 and υ₃ = 2, through the vibration-torsion Hamiltonian term (?V ₆/?q ₃)q ₃cos (6γ)]/2. The further observation of a few doublets of υ₈ and υ₃ + υ₄ at resonance provides information on the torsional splitting of the latter state.     

Resonance Raman spectra and excited state structural dynamics of ethylene trithiocarbonate in the A‐ and B‐band absorptions

A‐ and B‐band resonance Raman spectra were acquired for ethylene trithiocarbonate in cyclohexane solution. The results indicate that the S₃ state structural dynamics is mostly along vibrational motions of the CS stretch υ₁₁, while the S₄ state one has motions mainly via the S C S symmetric stretch υ₁₈, CS stretch υ₁₁, and the H C H rock + S C S antisymmetric stretch υ14 reaction coordinates. The very different excited state structural dynamics were briefly discussed in terms of vibronic couplings using local symmetry point group. Copyright © 2009 John Wiley & Sons, Ltd.     

Breit相互作用对类氦离子亚稳态1s2s 3S1电子碰撞激发截面的影响

利用新近发展的基于全相对论扭曲波方法研究电子-离子碰撞激发过程的计算程序,通过对Breit相互作用的考虑,计算了类氦等电子序列离子从亚稳态1s2s³S₁激发2s电子到n=2,3壳层的电子碰撞激发截面;研究了不同入射电子能量时Breit相互作用对碰撞激发截面的影响,进一步总结了沿等电子序列变化时,Breit相互作用对截面影响的一般规律.部分计算结果与实验结果进行了比较,得到了很好的一致性. 关键词： 全相对论扭曲波方法 Breit相互作用 电子碰撞激发截面     

Single and double electron capture processes in slow Ne q+-He (q=10, 6) collisions

The cross sections for single and double electron capture to the states Ne⁹⁺ n) with n=3–6 and Ne⁸⁺(3l,n′l′), Ne⁸⁺(4l,n′l′) with n′⩾4 and also the cross sections for single electron capture to the states Ne⁵⁺(3) in collisions of Ne¹⁰⁺ and Ne⁶⁺ with He atoms are calculated for collision energies in the interval from 10 to 150 keV. The calculation is carried out in the multichannel Landau-Zener, Nikintin, and Landau-Zener-Chaplik models with allowance for the radial coupling of the channels at crossing points of the energies of the quasidiabatic twoelectron states of the quasimolecule. The energies of the two-electron states are calculated in the effective potential method to first order in perturbation theory in the residual electron-electron interaction. The energies of the adiabatic states in the neighborhoods of the crossings of quasidiabatic terms are determined by the configuration interaction method. It is found that in Ne¹⁰⁺-He collisions the electron is captured mainly to the n=5 state of the Ne⁹⁺ ion. The cross section for double electron capture to the 3lnl′ state (n⩾4) of the Ne⁸⁺ ion is an order of magnitude smaller than the cross section for single electron capture. The contribution to the total cross section for double electron charge transfer from the 4l4l′ 4l5l′, and 4l6l′ states is approximately 25%. The dependence of the cross sections for double electron charge transfer on the values of l and l′ is investigated. Zh. Tekh. Fiz. 69, 15–28 (January 1999)     

Symmetry Analysis of the Multidimensional Polywave Equation

Abstract

We present symmetry classification of the polywave equation □ ^l u = F (u). It is established that the equation in question is invariant under the conformal group C(1, n) iff F (u) = λe ^u, n + 1 = 2l or F (u) = λu ^{(n+1+2l)/(n+1?2l)}, n + 1 6= 2l. Symmetry reduction for the biwave equation □ ² u = λu ^k is carried out. Some exact solutions are obtained.     

Single-mode photon number measurement for the squeezed two-mode number state

Based on the fact that a two-mode squeezed number state is a two-variable Hermite polynomial excitation of the two-mode squeezed vacuum state, the result of one-mode l-photon measurement for the two-mode squeezed number state $S_2|m,n\rangle$ is discussed. It is found that a remaining field-mode simultaneously collapses into a number state $|n-m+l\rangle$ with the coefficient being a Jacobi polynomial of n, m and l, which manifestly exhibits the entanglement between the two modes, i.e. it depends on the number-difference between the two modes. The second mode collapses into an excited coherent state when the first mode is measured as a coherent state.     

Symmetrized rovibrational local states for triply degenerate modes of spherical molecules: application to intensity calculations in the upsilon3 ladder

XY₆ octahedral molecules, like SF₆, WF₆ and UF₆, reveal a localized behaviour in the excited states of their stretching mode υ₃. This character may be described through the G? U(3) ? K ₃ ? O_h group chain (Boujut, V., Michelot, F., and Leroy, C., 1998, Molec. Phys., 93, 879). In this paper, we extend our previous theoretical developments by: the construction of a symmetrized local rovibrational basis, denoted |n;Jη|K|Γμ?, well adapted to the study of the(n00) states of the υ₃ ladder–the introduction of an approximate infrared intensity model for the transitions (000) → (n00) with n odd. We believe that the simplicity of the analytic expressions obtained in each case should facilitate future rovibrational analyses of molecules exhibiting such a localized behaviour, especially when the density of states becomes important (high n and J values). As an illustration, results of simulations, made on the ²³⁸UF₆ molecule, are presented and discussed.     

Role of zinc and nickel impurities in high-temperature superconductors

The local changes produced in the electronic structure and their effect on the physical properties of the superconducting and normal phases when zinc and nickel are substituted for copper are examined on the basis of a multiband p-d model. It is shown that strong electronic correlations suppress the S=1 configuration of Ni²⁺ and cause the superposition of the S=1/2 and S=0 states of nickel. The change in the density of states in p-and n-type systems is studied, and the peculiarity of Zn impurity for p-type systems and Ni impurity for n-type systems is shown. The universal dependence of the T _c on the residual resistance in lightly doped superconductors and deviations from it in optimally doped systems are discussed. Fiz. Tverd. Tela (St. Petersburg) 41, 596–600 (April 1999)     

Ab initio calculations of multipole moments,polarizabilities and long-range interaction coefficients for the azabenzene molecules

Using LCAO-SCF wave functions on the monomers and a non-empirical Unsöld procedure for the second-order properties we have calculated the (2 ^l ) multipole moments (up to l=6), the (l,l') multipole polarizabilities (up to l + l' = 6) and the related long-range coefficients describing the electrostatic, induction and dispersion interactions for the different azabenzene molecules. The agreement with available experimental data is good, in particular for the dipole polarizabilities. The anisotropy of the long-range interaction potential is dominated by the electrostatic contributions, although the dispersion terms, especially the mixed-pole terms (l≠l') for even n (C₈, C₁₀), also contribute significantly; the induction energy is rather small. The π contributions to the polarizabilities and the dispersion interactions are found to be larger than earlier estimates. Moreover, it is shown by calculating the dipole polarizabilities of some (aza)naphthalenes and (aza)anthracenes, that a bond polarizability model can be applied effectively only if the delocalized π electrons are considered separately from the σ electrons.     

Thermodynamics of the spin-S antiferromagnetic Heisenberg chain

The numerical solution of the Bethe ansatz equations of an integrableSU (2)-invariant generalization of the spin-S antiferromagnetic Heisenberg chain in zero magnetic field is presented. The thermodynamics is obtained numerically. The temperature dependence of the entropy, specific heat and susceptibility is presented forS5/2. The results are compared to those of then-channel Kondo problem with a spin-S impurity withn=2S.     

On the Residual Entropy of the <Emphasis Type="Italic">BEG</Emphasis> Model at the Antiquadrupolar-Ferromagnetic Coexistence Line

We show that the residual entropy, S, for the two-dimensional Blume-Emery-Griffiths model at the antiquadrupolar-ferromagnetic coexistence line satisfies the following bounds ln(l_1,2n,+/l_1,2n-1,+) ￡ S ￡ (lnl_1,k,free)/k\ln(\lambda_{1,2n,+}/\lambda_{1,2n-1,+})\leq S\leq (\ln \lambda_{1,k,\mathit{free}})/k, for all n≥2 and k≥1, where λ _1,n,free and λ _1,n,+ are the largest eigenvalues of the transfer matrices F _n,free and F _n,+, respectively. In particular, we have S=0.439396±0.008670.     

A bound on the number of bound states in the Schrödinger equation

A boundS _l is given for the number of bound statesn _i in thelth partial wave corresponding to a spherically symmetric potential in non-relativistic quantum mechanics. This bound is given by whereV _a(l, r) is the attractive part of the effective potentialV(r)+l(l+1)/r ². Extensive comparative study ofS _i and the Bargmann inequality is made.     

Resonance Raman spectroscopy and theoretical study on the photodissociation dynamics of formanilide in S3 state

Resonance Raman spectra were obtained for formanilide (FA) in acetonitrile solution with 239.5‐ and 245.9‐nm excitation wavelengths in resonance with the S₃ state, and density functional theory (DFT) was used to elucidate the electronic transitions and resonance Raman spectra of FA. The spectra indicate that, in the Franck–Condon region, photodissociation dynamics has a multidimensional character with the motions mainly along the CO stretching υ₈, the ring CC stretch υ₉, the NH wag and ring CCH in‐plane bend υ₁₁, the NH wag and ring CCH in‐plane bend υ₁₂, ring CC stretch and ring CCH in‐plane bend υ₁₆, the NH wag and ring CCH in‐plane bend υ₁₇, the ring CCH in‐plane bend υ₁₈, and the ring trigonal bend υ₂₄. The excited‐state dynamics of the S₃ state is discussed, and the results are compared with those previously reported for benzamide (BA) to examine the N‐ or C‐terminal‐substituted aromatic effect of the peptide bond. Copyright © 2010 John Wiley & Sons, Ltd.     

Quantum cosmology inR 1×S 1×S n space time

Classical and quantum cosmological aspects for (n + 2) dimensional anisotropic spherically symmetric space-time with topology of (n + 1) spaceS ¹×S ⁿ have been studied. The Lorentzian field equations are reduced to an autonomous system by a change of field variables and are discussed near the critical points. The path integral expression for propagation amplitude is converted to a single ordinary integration over the lapse function by the usual technique and is evaluated in terms of Bessel functions.     

Stark broadening of isolated lines: calculation of the diagonal multiplet factor for complex configurations (n1l1 n n2l2 m n3l3 p)

Owing to the increasing sensitivity of detectors, accurate line profiles are needed for accurate stellar atmospheres modelling and for laboratory and technological plasmas as well. So, Stark broadening parameters of isolated lines of complex atoms and ions within the impact and quasistatic approximation are needed, even if the atomic abundance of the considered element is low. Angular factors of the diagonal line strength entering the quadrupole term appearing in the semi-classical expression of the width of line broadened by electron or ion perturbers, are needed. The aim of this paper is to extend the previous calculations of this diagonal multiplet factor which were obtained for configurations of the type lⁿ and l₁ ⁿl₂ ^m to more complex configurations in LS coupling. To study the Stark broadening of isolated lines in the impact and quasistatic approximation, we use the semi-classical-perturbation treatment, including both dipole and quadrupole contribution in the expansion of the electrostatic interaction between the optical electron and the perturber. We also use the Fano-Racah algebra. Angular factors of the diagonal line strength entering the quadrupole term appearing in the semi-classical expression of the width of line broadened by electron or ion perturbers, are calculated. New diagonal multiplet factor formulae for more complicated configurations such as (n₁l₁ ⁿ(L_nS_n)n₂l₂ ^m(L_mS_m)n₃l₃ ^p(L_pS_p)) are provided. These formulae can enter the computer Stark semi-classical perturbation codes.     

类氖等电子系列离子基态的双电子复合速率系数研究

使用全相对论组态相互作用方法, 能级-能级细致计算了0.1 E_I ≤ kT_e≤ 10 E_I (E_I是类钠离子基态的第一电离能) 温度范围内类氖离子基态双电子复合(DR)速率系数, 双激发自电离能级考虑了(2s2p)⁷3ln'l', (2s2p)⁷4l4l' 以及(2s2p)⁷4l5l'组态. 对于(2s2p)⁷3ln'l'双激发自电离组态, 轨道角量子数l' >8 的(2s2p)⁷3ln'l'双激发自电离态对双电子复合速率系数的贡献可以忽略不计; (2s2p)⁷3ln'l'双激发自电离组态的高里德堡态对双电子复合速率系数的贡献满足 n'^-3组态-组态外推法, 并且核电荷数越大, 趋于n'^-3标度的n'值越小; 对细致能级计算得到的类氖离子基态的总DR速率系数进行了拟合, 得到类氖离子基态的总DR速率系数随核电荷数 Z和电子温度变化的经验公式, 该拟合公式与细致计算结果的偏差在2%以内, 能较准确的计算任意核电荷数Z的类氖离子在0.1E_I ≤ kT_e ≤ 10E_I电子温度范围的DR速率系数. Burgess-Merts(BM)近似公式不适用于估算低温(kT_e<0.3 E_I)类氖离子的DR速率系数, 在高温(kT_e>2E_I)时, 类氖离子的DR速率系数可以用BM近似公式表示.     

Effective-range expansion for two coupled channels and properties of bound states

The S matrix and the scattering-amplitude matrix (F matrix) are considered for the case of two coupled elastic-scattering channels differing by the values of the orbital angular momentum (l ₁ and l ₂ = l ₁ + 2). The matrix elements of the S and F matrices in the absence of Coulomb interaction are expressed in terms of the matrix elements of the matrix K ⁻¹ inverse to the reaction K matrix. The elements of the K ⁻¹ matrix are written in the form of expansions that are generalizations of the single-channel effective-range expansion. If there is a bound state in the system of colliding particles, then an analytic continuation of these expansions to the region of negative energies makes it possible to obtain both the position of the pole corresponding to this bound state and the residues of scattering amplitudes at this pole, the respective vertex constants and asymptotic normalization coefficients being expressed in terms of these residues. By way of example, the developed formalism is applied to describing triplet neutron-proton scattering.     

Photoionization of the ground1 S e and twenty lowest excited states of the Ne-like Fe16+

TheR-matrix method is used to calculate cross-sections for the photoionization of Ne-like Fe¹⁶⁺ from ground 2s ²2p ⁶¹ S ^e and excited states belonging to 2s2p ⁶ 3l and 2s ²2p ⁵ 3l configurations. Configuration interaction wavefunctions are used to represent two target states of Fe¹⁷⁺ ion retained in theR-matrix expansion. The cross-sections are obtained as a function of kinetic energy (ε _k) of the ejected electron from 10 to 24 Ry. For low kinetic energy the cross-sections show series of Rydberg states which converge onto² S ^e threshold Fe¹⁷⁺. The calculations are carried out in the LS coupling.     

Quantization of the Kepler manifold

A representation ofSO(2,n+1), the maximal finite dimensional dynamical group of then-dimensional Kepler problem, is obtained by means of (pseudo) differential operators acting onL ₂(S ⁿ ). This representation is unitary when restricted toSO(2) SO (n+1), i.e. to the physically relevant subgroup.     

A nonperturbative stability theory of quantum field theory models

A nonperturbative method of analysis of the stability problem of quantum field theory models is proposed. The method consists in the systematic analysis of the functional dependence on boson field B of the effective boson Lagrangian S^eff(B) consisting of the fermion term S_l^F(B), constraint term S_l^FP(B) and the boson self-interaction term S_l(B). A new heat kernel representation for S_l^F(B) is derived in which counterterms are calculated in the explicit functional form by means of the analytic renormalization method. Using these results the instabillity of Yukawa₄, four-Fermi₄, and the massive Gürsey models is demonstrated.