原子与分子物理学报2011，Vol.28Issue(1)：1-5,5.DOI:10.3969/j.issn.1000-0364.2011.01.001
CH3S((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 CH3S (X2E)
摘要
Abstract
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
数理科学引用本文复制引用
张士扬,莫宇翔..CH3S((X)2E)中电子-振动-自旋耦合能级的理论计算[J].原子与分子物理学报,2011,28(1):1-5,5.基金项目
国家自然科学基金(20273038,10274041) （20273038,10274041）
