原子与分子物理学报2017，Vol.34Issue(3)：377-382,6.DOI:10.3969/j.issn.1000-0364.2017.03.001
Kr-CS2体系势能面及束缚态能级的理论研究
Theoretical study of the potential energy surface and bound state energies for Kr-CS2 complex
摘要
Abstract
The potential energy surface of Kr-CS2 complex was calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)].The aug-cc-PVTZ basis sets for C and S and the cc-PVTZ-DK basis set for Kr were used with an additional set of midbond functions (3s3p2d2f1g).The potential energy surface (PES) has a T-shaped global minimum and two equivalent local linear minima.The global minimum locates at R =7.05 a0, θ=90°with energy of-396.194 cm-1.The two equivalent local minima with energy of-243.647 cm-1 are located at the linear geometry for R =10.15a0, θ=0°and 180°.Based on the PES, the bound state energies up to J≤10 for Kr-CS2 are calculated by solving the Schrdinger equation.The microwave spectra and the spectroscopic constants were investigated.关键词
Kr-CS2体系/从头算势能面/微波谱Key words
Kr-CS2 complex/Ab initio potential energy surface/Microwave spectra分类
数理科学引用本文复制引用
黄武英,仁刚,卢悦,朱超,凤尔银..Kr-CS2体系势能面及束缚态能级的理论研究[J].原子与分子物理学报,2017,34(3):377-382,6.基金项目
安徽省自然科学基金(1308085MA14) （1308085MA14）
