摘要
利用Davidson修正的内收缩多参考组态相互作用(ic-MRCI+Q)方法,结合相关一致全电子基aug-cc-pwCV5Z优化计算了MgCl分子5个低激发束缚电子态(5Λ–S)的势能曲线.为了得到高精度的光谱参量,计算中引入核价电子相关和相对论效应修正.基于修正的Λ-S束缚态的势能曲线,利用LEVEL8.0程序拟合得到相应的光谱常数、振动能级和分子常数,结果与其它的理论计算相比,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,这为进一步研究MgCl分子高激发态的光谱和跃迁特性提供理论支持.
The potential energy curves of fiveΛ-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 5Λ-S states,the accurate spectroscopic constants,vibration 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.
作者
伍冬兰
谭彬
温玉锋
曾学锋
谢安东
WU Dong-Lan;TAN Bin;WEN Yu-Feng;ZENG Xue-Feng;XIE An-Dong(College of Mathematic and Physical,Jinggangshan University,Ji’an 343009,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第2期186-192,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11564019
11147158)
