MgH^(n+)(n=0,1)分子及分子离子的结构与性质研究  

Study on the Structure and Property of MgH^(n+)(n=0,1)

作　　者：张萍[1] 张忠[1] 

机构地区：[1]达县师范高等专科学校化学系,四川达州635000

出　　处：《四川师范大学学报（自然科学版）》2005年第5期601-603,共3页Journal of Sichuan Normal University（Natural Science）

摘　　要：使用高水平从头算CCSD(T)方法和aug-cc-pVTZ基函数分别对MgH分子和MgH+分子离子进行几何优化计算,得到基态电子状态分别为X2Σ和X1Σ,基态势能函数可用Murrell-Sorbie函数表达,并计算得到相应的力常数与光谱数据以及MgH分子的垂直电离势.The equihbrium geometries of MgH and MgH^＋ have been calculated using the high ab initio level CCSD（T） method and aug-cc-pVTZ basis. The ground states are X^2∑ and X^2∑ for MgH and MgH^＋ , respectively. Their Murrell-Sorbie analytic potential energy function has been derived. The force constant and spectroscopic data have been derived, and the ionization potential of MgH molecule has been calculated for the first time.

关 键 词：MgH MgH^+ 结构 CCSD(T) 

分 类 号：O561.1[理学—原子与分子物理]