YH^(n+)(n=1,2,3)分子离子的稳定性  

Stability of YH^(n+)(n=1,2,3) Molecular Ions

作　　者：任川宏[1] 毛华平[2] 

机构地区：[1]西华大学理化学院化学系,成都610039 [2]重庆三峡学院化学系,万州404000

出　　处：《四川大学学报（自然科学版）》2006年第5期1093-1096,共4页Journal of Sichuan University(Natural Science Edition)

摘　　要：在Y原子相对论有效原子实势和基函数SDD下,使用密度泛函理论B3LYP方法和H原子6-311++G**基函数分别对YH+,YH2+和YH3+分子离子的势能曲线与稳定性进行理论研究,结果表明YH+分子离子基态电子状态为X2∑,能稳定存在,势能函数可用Murrell-Sorbie函数表达,并首次计算得到相应的力常数与光谱数据;YH2+分子离子基态为X1∑,能稳定存在,势能函数不可用Murrell-Sorbie函数表达,YH3+分子离子不能稳定存在.The potential energy curves and stability of YH^＋ , YH^2 ＋ and YH^3 ＋ have been calculated using density functional theory B3LYP method withrelativistic effective core potential for Y atom and 6-311 ＋ ＋ G ＊ ＊ basis for H atom. YH^＋ molecule ion can be stable with the ground state X^2∑ and its Murrell-Sorbie analytic potential energy function has been derived to be fitted to ab initio data through the least-square fitting, and force constant and spectroscopic data have been derived for the first time. YH^2＋molecule ion can be stable with the ground state X^1∑ and its potential energy can not be expressed by Murrell-Sorbie analytic potential energy function. YH^3 ＋ molecule ion can not be stable.

关 键 词：YH分子离子 稳定性 密度泛函理论 

分 类 号：O561.1[理学—原子与分子物理]