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国家自然科学基金(s10574096)

作品数:2 被引量:7H指数:1
发文基金:国家自然科学基金国家教育部博士点基金更多>>
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Analytical potential energy function for the electronic states ~2Π_(1/2) and ~2Π_(3/2) of O_2~x (x=+1,-1)
2008年
The splitting of potential energy levels for ground state X^2∏g of O^x2 (x = +1,-1) under spin-orbit coupling (SOC) has been calculated by using the spin-orbit (SO) multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell-Sorbie (M S) potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 (x = +1,-1) are v[O2+1^(2∏3/2→X^2∏1/2)] =195.652cm^-1, and v[O2^-1(2^∏1/2 →X^2∏3/2)] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.
吕兵令狐荣锋周勋杨向东朱正和程新路
Partial wave scattering cross sections for He-HBr collision被引量:7
2006年
A new anisotropic potential is fitted to ab initio data. The close-coupling approach is utilized to calculate state-tostate rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies: 75, 100 and 200 meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number J is obtained.
余春日凤尔银汪荣凯杨向东
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