N_2^+基态的势能函数和光谱常数

Potential Energy Function and Spectroscopic Parameters of the Ground State of N_2^+

采用多组态准简并微扰理论方法在MCP-TZP基组下,扫描计算了N2+(X2Σg+)分子离子基态的势能曲线;应用原子分子反应静力学基本原理推导出了N2+分子离子基态的离解极限;通过最小二乘法将势能曲线拟合得到其Murrell-Sorbie函数,根据力常数与光谱常数的关系计算出光谱数据,通过比较发现它们与实验值符合得非常好,说明N2+基态可用Murrell-Sorbie函数准确描述。

The potential energy curve of the ground state of N ＋ 2（X2∑ ＋ g） molecule ion is investigated by the multi-configuration quasi-degenerate perturbation theory and MCP-TZP basis set.Based on theory of atomic and molecular statics,the reasonable dissociation limit for the ground state of N＋2 is derived.The potential energy curve is fitted to the Murrell-Sorbie function,and the spectroscopic parameters are derived by the relationship of force constants and spectrum constants.The results show that Murrell-Sorbie function can describe exactly the ground state of N＋2.