【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.更多还原

【Abstract】 The potential energy curves and stability of YH⁺,YH²⁺ and YH³⁺ have been calculated using density functional theory B3LYP method with relativistic effective core potential for Y atom and 6-311++G** basis for H atom.YH⁺ molecule ion can be stable with the ground state X²∑ 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.YH²⁺ molecule ion can be stable with the ground state X¹∑ and its potential energy can not be expressed by Murrell-Sorbie analytic potential energy function.YH³⁺ molecule ion can not be stable.更多还原