中文摘要：

运用Gaussian03程序，使用从头算方法计算了Tic分子基态（X3^∑^＋）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、ωiXe、Be和αe的值。

英文摘要：

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.