CH_3S(X^2E)中电子-振动-自旋耦合能级的理论计算  

Theoretical studies on spin-vibronic spectra of CH_3S (X^2E)

作　　者：张士扬[1] 莫宇翔[1] 

机构地区：[1]清华大学物理系原子分子纳米科学教育部重点实验室,北京100084

出　　处：《原子与分子物理学报》2011年第1期1-5,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(20273038;10274041)

摘　　要：基于透热模型,独立开发一套完整的程序包,结合采用量子化学从头计算法研究了CH_3S(X^2E)自由基中电子-振动-自旋轨道相互作用.透热势能面通过CASPT2/cc-pVTZ方法计算获得.通过对比前人计算结果,根据程序包计算得到的电子-振动-自旋能级较以往的报道符合得较好,并能很容易扩展到更大的分子体系.We independently develop a complete software package based on diabatic model. We present an ab initio study of the spin-vibronic couplings in CH3S （X2E） using the program. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the former calculated data, which indicates that the present calculation has the same accuracy as the previously reported one and can be easily applied to deal with larger molecules.

关 键 词：透热模型 姜-泰勒效应 电子-振动-自旋耦合 

分 类 号：O56[理学—原子与分子物理]