| LiH基态分子(X1∑+)的结构与势能函数 |
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| 引用本文： | 徐梅,令狐荣锋,汪荣凯,宋晓书,庞礼军.LiH基态分子(X1∑+)的结构与势能函数[J].贵州师范大学学报(自然科学版),2007,25(1):56-58. |
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| 作者姓名： | 徐梅 令狐荣锋 汪荣凯 宋晓书 庞礼军 |
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| 作者单位： | 贵州师范大学,理学院,贵州,贵阳,550001;贵州师范大学,理学院,贵州,贵阳,550001;贵州师范大学,理学院,贵州,贵阳,550001;贵州师范大学,理学院,贵州,贵阳,550001;贵州师范大学,理学院,贵州,贵阳,550001 |
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| 基金项目： | 贵州省教育厅自然科学重点项目 |
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| 摘 要： | 采用量子力学从头算方法,分别运用二次组态相互作用QC ISD(T)/6-311++G(3df,2pd)方法和电子相关单双耦合簇CCSD(T)/6-311++G**研究了氢化锂(L iH)分子基态的结构与势能函数,计算其光谱数据(ωe、ωeeχ、Be、αe、De),结果与实验光谱数据吻合较好。表明L iH分子基态的势能函数可用经修正的Murrell-Sorb ie+c6函数来表示。
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| 关 键 词： | LiH 分子结构 势能函数 修正的Murrell-Sorbie+c6函数 |
| 文章编号： | 1004-5570（2007）01-0056-03 |
| 收稿时间： | 2006-10-25 |
| 修稿时间： | 2006年10月25 |
Structure and potential energy functions of the ground state of LiH molecule |
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| XU Mei,LINGHU Rong-feng,WANG Rong-kai,SONG Xiao-shu,PANG Li-jun.Structure and potential energy functions of the ground state of LiH molecule[J].Journal of Guizhou Normal University(Natural Sciences),2007,25(1):56-58. |
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| Authors: | XU Mei LINGHU Rong-feng WANG Rong-kai SONG Xiao-shu PANG Li-jun |
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| Institution: | School of Physics and Chemistry, Guizhou Normal University, Guiyang, Guizhou 550001, China |
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| Abstract: | In this paper,the structure and potential energy functions of the ground state of LiH molecule are investigated by quantum mechanical ab initio method in the level of QCISD(T) /6-311++G(3df,2pd) and CCSD(T)/6-311++G**.The spectroscopic data of ω_e,ω_eχ_e,B_e,α_e,and D_e for the ground state obtained from the calculation are in good agreement with the data from experiment.It indicates that the potential energy functions of LiH can be expressed by the modified Murrell-Sorbie functions. |
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| Keywords: | LiH molecule structure of molecule potential energy function modified MurreU Sorbicfunction |
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