摘要
利用Davidson修正的内收缩多参考组态相互作用(MRCI+Q)方法,结合相关一致全电子基aug-cc-pw CV5Z优化计算了MgH分子5个低激发电子态(5Λ–S)的势能曲线.为了得到高精确的光谱性质,计算中引入核价电子相关和相对论效应修正.利用LEVEL8.0程序拟合修正的Λ-S束缚态的势能曲线,得到了相应的光谱常数、振动能级和分子常数,结果与近来的理论计算相比,本文的数值更接近实验值.这些结果说明高精度的计算方法和引入相关修正对分析光谱性质是非常必要的,为进一步研究MgH分子高激发态的光谱和跃迁特性提供可靠的实验和理论参考.
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-pw CV5 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,vibration levels and molecular constants of bound states are obtained by solving the radial Schrdinger 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 Mg H molecule.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第5期785-790,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11147158
11264020
11564019)
