原子与分子物理学报2016，Vol.33Issue(5)：785-790,6.DOI:10.3969/j.issn.1000-0364.2016.10.006
MgH分子低激发态的光谱和分子常数
The spectroscopic constants and molecular constants of low-lying excited states of MgH molecule
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-pwCV5 Z+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 Schrödinger equation. Compared with the recent theoretical calculation, the present values are closer to the experimental datum. These results show that the high precision calculation method and the correlation correction is necessary for analysis of spectral properties. It may be provided reliable experiment and theory references for further researching on the spectroscopic and transition characters of higher excited states of MgH molecule.关键词
MgH分子/MRCI+Q/光谱常数/分子常数Key words
MgH molecule/MRCI+Q/Spectroscopic constant/Molecular constant引用本文复制引用
伍冬兰,谭彬,温玉锋,万慧军,谢安东..MgH分子低激发态的光谱和分子常数[J].原子与分子物理学报,2016,33(5):785-790,6.基金项目
国家自然科学基金(11147158,11264020,11564019) （11147158,11264020,11564019）
