原子与分子物理学报, 2007, 24 (3): 533, 网络出版: 2009-04-22
SAC/SAC-CI方法研究LiH基态(X1∑+)以及A1∑+、B1∏激发态结构与性质
Structure and properties of X1∑+,A1∑+ and B1∏ state of LiH by SAC/SAC-CI method
原子与分子物理 结构和性质 激发态 atomic and molecular physics structure and property LiH LiH SAC/SAC-CI SAC/SAC-CI excited state
摘要
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.
Abstract
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.
赵倩, 黄杰, 蒋刚. SAC/SAC-CI方法研究LiH基态(X1∑+)以及A1∑+、B1∏激发态结构与性质[J]. 原子与分子物理学报, 2007, 24(3): 533. 赵倩, 黄杰, 蒋刚. Structure and properties of X1∑+,A1∑+ and B1∏ state of LiH by SAC/SAC-CI method[J]. Journal of Atomic and Molecular Physics, 2007, 24(3): 533.
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