基于多参考组态方法研究MgI分子激发态的光谱

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+DK作为Mg原子和相对论有效芯赝势基（aug-cc-pV5Z-PP）为I原子的计算基组，优化计算MgI分子5个低激发束缚电子态的势能曲线和偶极矩，计算中同时引入核价电子相关和相对论效应修正势能曲线.利用LEVEL8.0程序拟合修正的势能曲线，得到光谱常数、振动能级和分子常数等光谱性质，结果与近来的部分理论计算或实验值吻合得较好，提供了更多激发态的光谱性质.为进一步研究MgI分子高激发态的光谱和跃迁特性提供理论支持.

Spectral Properties of Excited States of MgI Molecule Based on Multi-reference Configuration Interaction Method

Potential energy curves and dipole moments of five bound states are computed by high-level multi-reference configuration interaction method with all-electron aug-cc-pwCV5Z+DK for Mg atom and aug-cc-pV5Z-PP for I atom. To obtain high precise spectroscopic properties, Davidson modification, core valence correlation and relativistic correction are introduced. Based on PECs of 5 bound states, accurate spectroscopic constants, vibration levels and molecular constants of bound states are obtained by solving radial Schrödinger equation. Compared with recent theoretical calculation our results are closer to experimental datum. It shows that high precision calculation method and correlation correction are necessary for analysis of spectral properties. It provides support for further research on spectroscopic and transition characters of higher excited states of MgI molecule.