SAC/SAC-CI方法研究LiH基态(X1∑+)以及A1∑+、B1∏激发态结构与性质

利用SAC(Symmetry-Adapted Cluster)/SAC-CI(Configuration Interaction)理论中的SAC-CI-NV(Non-variational)and SAC-CI-V(Variational)方法,以及6-311 g**基组对LiH分子的基态(X1∑ )和A1∑ 、B1∏激发态的平衡结构以及性质进行了研究计算.两种方法对LiH分子的三个态进行处理,并将优化结果与现有实验值进行了比较,结果显示,理论计算值都与实验值符合较好.同时利用SAC/SAC-CI方法中的AllProperties关键字对我们所关心的LiH分子的基态(X1∑ )和A1∑ 、B1∏激发态进行了计算,并给出各个态在其平衡点位置处的偶极矩、振子强度和抗磁化率等一些性质参数,对以后的实验作理论参考.

Structure and properties of X1∑+,A1∑+ and B1∏ state of LiH by SAC/SAC-CI method

The SAC(Symmetry-adapted cluster)/SAC-CI(Configuration interaction)theory is introduced and both SAC-CI-NV(non-variational) and SAC-CI-V(variational) method are employed with 6-311++g* * basis set to study the structure and properties of ground state X1∑+, excited state A1∑+ and B1∏ of LiH. The results of optimization by these two methods are given, and they are in good agreement with experimental ones. And then some parameters of ground state X1∑+, excited state A1∑+ and B1∏ of LiH, such as dipole moment, oscillator strength and diamagnetic susceptibilities etc. at balance position are calculated by the keyword AllProperty, and they are can be references f or experiments in future.