PuN分子的结构与垂直电离势的理论计算

Ab initio Study on Molecular Structure and Vertical Ionization Potential for PuN

在Pu原子的相对论有效原子实势近似下,N原子用6 311G 全电子基函数,用密度泛函B3LYP方法计算得到PuN分子离子基态X6Σ+,PuN+分子离子基态X5Σ+和PuN2+分子离子基态X4Σ+的结构与势能函数、力常数与光谱数据,并算出PuN分子的垂直电离势.

Potential energy function, force constant and spectral data for ground states X6Σ+ of PuN,X5Σ+ of PuN+ and X4Σ+ of PuN2+ have been derived by B3LYP method, with relativistic effective core potential for Pu atom and 6311G* for N atom. The vertical ionization potential for PuN has been calculated.