原子与分子物理学报2018，Vol.35Issue(2)：186-192,7.DOI:10.3969/j.issn.1000-0364.2018.02.003
多参考组态相互作用方法研究MgCl分子低激发态的光谱和分子常数
The spectroscopic and molecular constants of low-lying excited states of MgCl molecule by multi-reference configuration interaction method
摘要
Abstract
The potential energy curves of five Λ-S states have been computed by high-level multi-reference configuration interaction method with all-electron aug-cc-pwCV5Z+DK basis set.In order to obtain high precise spectroscopic properties, Davidson modification, the core valence correlation and relativistic correction are introduced in the calculation.Based on the PECs of 5 Λ-S states,the accurate spectroscopic constants,vi-bration levels and molecular constants of bound states are obtained by solving the radial Schr?dinger equation. Compared with the recent theoretical calculation, the present values are closer to the experimental data.These results show that the high precision calculation method and the correlation correction are necessary for analysis of spectral properties.It may be provided theory support for further researching on the spectroscopic and transition characters of higher excited states of MgCl molecule.关键词
MgCl分子/MRCI+Q/光谱常数/振动能级/分子常数Key words
MgCl molecule/MRCI+Q/Spectroscopic constant/Vibration levels/Molecular constant分类
数理科学引用本文复制引用
伍冬兰,谭彬,温玉锋,曾学锋,谢安东..多参考组态相互作用方法研究MgCl分子低激发态的光谱和分子常数[J].原子与分子物理学报,2018,35(2):186-192,7.基金项目
国家自然科学基金(11564019 （）
11147158) （）
