RuB分子和RuB^+分子离子基态结构与性质研究

Study on the Structures and Properties of the Ground States for RuB Molecule and RuB^+ Molecular Ion

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B原子6-311G**基函数分别对RuB分子和RuB+分子离子进行几何优化,得到基态电子状态分别为X2Σ和X3Σ,基态势能函数可用Murrell-Sorbie函数表达,并计算得到相应的力常数与光谱数据以及RuB分子的垂直电离势.

The equilibrium geometries of RuB and RuB^＋ have been calculated using density functional theory B3LYP method with relativistic effective core potential for Ru atom and 6-311G＊＊ basis for B atom. The ground states are X^2∑ and X^3∑ for RuB and RuB^＋ , respectively.Their Murrell-Sorbie analytic potential energy function has been derived.The force constant and spectroscopic data have been derived, and the ionization potential of RuB molecule has been calculated for the first time.