摘要
在Pu的相对论有效原子实势近似和C的6 311G 全电子基函数下,用密度泛函B3LYP方法计算得到PuC分子基态X5∑-,PuC+分子离子基态X8∑-和PuC2+分子离子基态X9∑-的结构与势能函数、力常数与光谱数据,并算出PuC分子的垂直电离势.
Using relativistic effective core potential for Pu and 6311G* all electrons basis set for C, the potential energy function, the force constant and the spectronic data for the ground state X5∑- of PuC, the ground state X8∑- of PuC+ and the ground state X9∑- of PuC2+ have been derived by Gaussian 98 program with B3LYP method, the ionization potential for PuC has been calculated.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
2003年第1期62-64,共3页
Journal of Sichuan Normal University（Natural Science）
