用能量自洽法研究部分卤化钙分子CaX (X=Br, Cl, F)的解析势能函数

采用研究解析势能函数的能量自洽法Energy Consistent Method (ECM), 研究了部分卤化钙分子CaX (X=Br, Cl, F) 的C2S+、A2和B2S+态等基态和低激发态的解析势能曲线。并与曾经常使用的Morse 势、Huxley-Murrell-Sorbie (HMS)势和基于实验的Rydberg- Klein-Rees (RKR) 数据进行了比较。结果表明,这些 ECM 势能不仅能与RKR 数据符合得很好,而且还能得到实验方法难以得到、常用的Morse 势和HMS 势函数可能会产生较大误差、但在许多研究中又非常重要的渐近区和离解区的势能数据,得到了物理性质优秀的全程解析势能。     

Calculations of the excited states of atoms

The possibility of calculating the approximate wave functions of the excited states of a many-electron atom by means of extremalization of the variation functional is discussed. The calculation of helium 1s2s ¹ S and X-ray K-state of neon was carried out in this way assuming the wave functions expressed in the analytical form. The results obtained are satisfactory compared with those obtained by other methods as well as compared with experiment.The author would like to thank Dr. E. Antoník for many discussions on the problems of this paper and the management of the Institute of Technical Physics for its all-round support. He also thanks his wife and Mrs. K. Trnková for carefully carrying out the tedious calculations.     

X-ray excited optical luminescence studies on the system BaXY (X,Y=F, Cl, Br, I)

The present paper reports the experimental observations on the x-ray excited optical luminescence (XEOL) along with the afterglow and colour center features found for the barium salts, represented by the formula,BaXY, whereX andY are the halides. The system thus consists of four dihalides (BaF₂,. . . ,BaI₂) and six mixed halides (BaFCl,. . . ,BaBrI). To start with, it was found that on two of the binary halides of barium, BaClI and BaBrI, no literature exists, and so these were prepared for the first time and their crystal structures were determined. An x-ray generator of 3-kW rating was next coupled to a spectrometer via a high throughput fiberoptic sensor for recording the luminescence spectra under x-irradiation. Also presented in this paper are the observations on the BaXY compounds in which about 0.1 mole% of Eu²⁺ was doped, in order to study the efficiency between the prompt luminescence and the photostimulated luminescence in these compounds. The crystal structure varies from fluorite (BaF₂), to matlockite (BaFX) and finally to orthorhombic (BaCl₂,. . .,BaBrI) for these compounds. Hence searching for systematics and empirical relations in the observed XEOL behaviour of these compounds is still a challenging problem.     

In-beam study of excited states in80Br

Excited states of the doubly-odd nucleus⁸⁰Br have been studied via the reactions⁸⁰Se(p, n),⁸⁰Se(d,2n) and⁷⁸Se(α, pn) using in-beamγ-ray spectroscopy. A positiveparity level sequence built on aI ^π=5⁺ state at 331.04 keV has been found up to spin (10). For this 5⁺ level de-exciting to the known 5^? isomeric state and for the 6⁺ level at 357.22 keV half-lives of 0.7 and 0.4 ns, respectively, have been determined. Negativeparity states have been observed up to spin (6). For the positive-parity level sequence the configuration (πg _9/2,vg _9/2) and collective excitations are proposed. Some of the negative-parity states are tentatively interpreted as arising from the configurations (πp _3/2,vg _9/2) and (πp _3/2, (vg _9/2) ₇ ^2/3 ).     

Scattering of light exotic atoms in excited states

The differential and total cross-sections for the scattering of muonic, pionic, kaonic and antiprotonic hydrogen in excited states from atomic hydrogen have been calculated for the purpose of atomic cascade calculations. The scattering problem is treated in a fully quantum mechanical framework which takes the energy shifts and, in the case of the hadronic atoms, the widths of the ns states into account. The validity of semiclassical approximations is critically examined. Received 4 December 2001 and Received in final form 4 February 2002     

Rydberg states and ionization potentials of GeX,SnX, and PbX (X = F,Cl, Br,I)

Thirty-nine unattributed electronic states of group IV monohalides have been interpreted in terms of Rydberg configurations. Ionization potential and quantum defects have been derived.     

On the lifetime of certain excited states of chemisorbed atoms

For the determination of the ESD (electron stimulated desorption) cross section, the deexcitation process of the adsorbate plays an important role. In this paper we calculate the decay rate of the neutral adsorbate which is excited to the antibonding state, taking into account the electron-hole excitations in the metal. A similar technique which was used by Nozieres and Dominicis for the X-ray emission problem is applied for the summation of the diagram expansion. The lifetime of the antibonding state is estimated by the use of a simple model for the electron-hole excitation spectrum.     

Anisotropie dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O,F, S,Cl, Se,Br and isoelectronic systems

Quadrupole moment and dipole polarizability tensor components are calculated at the correlated complete-active-space self-consistent-field (CASSCF) and complete-active-space perturbation-theory (CASPT) levels for ²P states of O^?, F, Ne⁺, Na²⁺, S^?, Cl, Ar⁺, 98, K²⁺ , Se^?, Br, Kr⁺, Rb²⁺ and ³P, ¹D, ¹S states of O^?, F⁺, Ne²⁺, Na³⁺, S, Cl⁺, Ar²⁺, K³⁺, Se, Br⁺, Kr²⁺, Rb³⁺. Relativistic corrections are included perturbatively for the 34- and 35-electron systems.     

The formation of excited states of sputtered yttrium atoms

Optical spectra of ion-photon emission of atoms sputtered by bombarding the yttrium target surface with 40-keV Xe⁺ ions are studied experimentally. It is found that the levels corresponding to transitions from the 4d shell are excited more efficiently in the sputtering process. Possible new mechanisms for the excitation of atomic levels in the sputtering of a solid are considered.     

Collective electronically excited states of a uniform chain of atoms

Electronically excited states of finite uniform chains of atoms were considered taking into account the influence of the continuous energy spectrum. Traditional quantum-chemical methods for calculating two-electron transitions between neighboring chain atoms were combined with the asymptotic theory of interactions between excited atoms and neutral particles and the mathematical apparatus of the theory of multiple scattering for taking into account intercenter transitions in an ensemble of interacting centers. Recurrence equations for describing energy zones containing symmetrical and antisymmetric excited state levels of chains with an arbitrary length were obtained. Depending on system parameters, different modes of the distribution of the electron density of collective excited states were possible. At a certain ratio between level shifts and exchange integral values, excited states with a uniform electron density distribution over all chain nodes could form for certain solutions. This was a fortuitous circumstance caused by the influence of the continuous spectrum. Such states appeared at small principal quantum number n values, they were similar to one-electron excitations of the type of Frenkel excitons, when an electron was localized near its Coulomb center. These conditions were rapidly disturbed as n increased, and one-electron excitations of a linear molecule were formed in the system (that is, limiting excitations of the type of Wannier-Mott excitons did not form).     

Collisional deexcitation of exotic hydrogen atoms in highly excited states

The deexcitation of exotic hydrogen atoms in highly excited states in collisions with hydrogen molecules has been studied using the classical-trajectory Monte Carlo method. The Coulomb transitions with large change of principal quantum number n have been found to be the dominant collisional deexcitation mechanism at high n. The molecular structure of the hydrogen target is shown to be essential for the dominance of transitions with large Δn. The external Auger effect has been studied in the eikonal approximation. The resulting partial wave cross-sections are consistent with unitarity and provide a more reliable input for cascade calculations than the previously used Born approximation. Received 28 May 2002 Published online 15 October 2002 RID="a" ID="a"e-mail: thomas@physik.unizh.ch     

Collisional deexcitation of exotic hydrogen atoms in highly excited states

The atomic cascades in μ^- p and p atoms have been studied in detail using new results for the cross-sections of the scattering of highly excited exotic atoms from molecular hydrogen. The cascade calculations have been done with an updated version of the extended standard cascade model that computes the evolution in the kinetic energy from the beginning of the cascade. The resulting X-ray yields, kinetic energy distributions, and cascade times are compared with the experimental data.     

Change in the states of optically excited Rb atoms near sapphire surface

The changes in the states of excited Rb atoms approaching a single-crystal sapphire surface have been investigated by methods of laser-excitation spectroscopy and luminescence of Rb vapor in a cell with sapphire windows, the gap between which was varied from 250 to 500 nm. Upon resonant excitation of Rb atoms by two semiconductor lasers with powers of 20 and 40 mW, luminescence from optically excited 5D _3/2 and 5D _5/2 states and optically unexcited 6P _1/2 and 6P _3/2 states is observed. It is established that the luminescence intensity from unexcited states is only a few times lower than that from excited states, with allowance for the fact that excited atoms are rapidly and almost completely quenched on the sapphire surface. The found anomalously strong luminescence from optically unexcited 6P _J states is explained by their nonradiative occupation near the sapphire surface from optically excited 5P _J states, in which atoms fail to reach the sapphire surface because of the repulsion from it. This repulsion is due to the polarization interaction between sapphire and the atoms in the 5P _J states near the surface. Nonradiative transition from the 5P _J state to the 6P _J ^?1 state is accompanied by excitation of two optical phonons in sapphire.     

Stark interaction for excited states in alkali atoms,investigated by laser spectroscopy

The scalar polarizability constantα ₀ for excitedS- andD-states in rubidium and cesium was measured utilizing a two-step excitation scheme. An rf lamp and a single-mode dye laser were used to excite the atoms in a collimated atomic beam. Values ofα ₀ were determined for the 9–10² S _1/2 and 7–8² D _3/2 states of rubidium and for the 10–13² S _1/2, 9–10² D _3/2 and 9–11² D _5/2 states of cesium. Further, the isotope shift was evaluated in the 5579 Å rubidium line. A review of experimental polarizability constants for rubidium and cesium is given, and the results are compared with theoretical values.