摘要
在Ru原子相对论有效原子实势和LanL2DZ基函数近似下,使用密度泛函理论B3LYP方法和H、N原子6-311G**基函数分别对RuH、RuN分子与RuH+、RuN+分子离子进行几何优化,得到基态电子状态分别为X4、X2、X3和X1,基态势能函数可用Murrell-Sorb ie函数表达,并计算得到相应的力常数与光谱数据以及RuH、RuN分子的垂直电离势.
The equilibrium geometry of RuH, RuN, RuH^＋ and RuN^＋ has been calculated has density functional theory B3LYP method with relativistic effective core potential for Ru atom and 6-311 G ＊ ＊ basis for H and N atoms. The ground states are X^4∑, X^2∑, X^3∑, and X^1∑ for RuH, RuN, RuH^＋ and RuN^＋ , respectively. Their analytic potential energy, functions have been expressed by Murrell-Sorbie function. The force constant and spectroscopic data have been obtained, and the vertical ionization potential of RuH and RuN molecules has been calculated for the first time.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第6期732-734,共3页
Journal of Sichuan Normal University（Natural Science）
作者简介
任川宏（1968-），男，讲师
