TiC分子基态(X^3Σ^+)的势能函数

THE POTENTIAL ENERGY FUNCTION FOR THE GROUND STATE X^3Σ^+ OF TiC

运用Gaussian03程序,使用从头算方法计算了TiC分子基态(X3Σ+)的平衡结构和离解能,利用单点能计算的结果,采用正规方程组拟合Murrell-Sorbie函数,得出TiC分子的基态分析势能函数,并且计算出TiC分子的光谱常数ωe、ωeχe、Be和αe的值。

The equilibrium structure and the dissociation energy for the ground state （X^3∑^＋） of TiC molecule have been calculated with Gaussian 03 program and Ab initio （QCISD） method. By means of the calculated result of single point energy, Murrell-Sorbie function has been fitted. Analytical potential energy function for TiC （X^3∑^＋） has been derived by using the Ab initio （QCISD） method. Furthermore, the spectroscopy constants ωe, ωeXe, Be and αe are also calculated.