CaH 分子低激发态的势能曲线和光谱性质

采用Davidson修正的内收缩多参考组态相互作用方法(icRCI+Q)，考虑了核价相关修正和标量相对论效应，计算了CaH分子10个低激发态的势能曲线(PECs)；还考虑了B''态与D态以及其它低激发态之间的避免交叉以解释长期存在于实验与理论分析之间的不一致；利用LEVEL8.0程序拟合-S束缚态的势能曲线，得到了相应的光谱常数和分子常数，结果与实验值符合较好. 本文计算的结果对CaH分子的进一步实验和理论研究具有一定的参考价值.

Potential energy curves and spectroscopic properties of the low-lying states of CaH molecule

The potential energy curves (PECs) of the 10 low-lying states of calcium monohydride (CaH) have been calculated using the internally contracted multi-reference configuration interaction plus Davidson modification (icMRCI+Q) approach with core-valence correlation and scalar relativistic corrections were taken into account. Avoided crossing in the B'' and D state as well as other low-lying states was taken into account to explain a long-standing discrepancy between the experimental and theoretical analysis. The spectroscopic constants and molecular constants of the -S bound in more consistent with the experimental data have been obtained with the aid of LEVEL8.0 program fitting to the relevant potential energy curves. The results computed in this paper have certain reference value to further experimental and theoretical research of CaH molecule.