CuC、CuN分子基态的结构与分析势能函数

Structure and Analytical Potential Energy Function of the Ground State of CuC and CuN Molecules

在Cu的有效核势近似下,运用密度泛函(B3LYP)方法,对Cu采用基集合LANL2DZ,但对其价电子基组的p轨道函数部分做了必要的修改,而对C、N采用基集合6-311+G(d),对CuC和CuN分子的微观结构进行了理论计算.优化并计算了两分子基态的能量,平衡结构和谐振频率.根据原子分子反应静力学原理,导出了CuC和CuN分子基态的合理离解极限和离解能.应用密度泛函(B3LYP)方法扫描了CuC和CuN分子基态的势能曲线,并采用最小二乘法拟合了两分子基态的Murrell-Sorbie势能函数及其在平衡位置附近的Dunham展开式.同时根据Herzberg和Dunham的公式,计算了CuC和CuN分子基态的光谱参数.

Based on effective core potential of Cu atom, the LANL2DZ basis set for Cu atom and the 6=311＋（d） basis set for C and N atoms were used. At the same time, the necessary modification was made for the section of p orbit function of valence electrons basis set of Cu atom. The energies, equilibrium structure, and harmonic frequency of the ground state of CuC and CuN molecules were calculated using density functional theory （B3LYP） method. Based on the theory of atomic and molecular statics, the reasonable dissociation limit and dissociation energy for the ground state of CuC and CuN molecules were derived. The potential energy curve scan for the ground state of CuC and CuN molecules was carded out with density function theory （B3LYP） method. Murrell-Sorbie analytical potential energy function and its Dunham expansion around equilibrium position were also derived with nonlinear least-square fit. At the same time, the spectroscopic constants for the ground state of CuC and CuN molecules were calculated following the formula of Herzberg and Dunham.