TCl分子基态(X^1∑^+)的分子结构与势能函数

Structure and Potential Energy Function of the Ground State(x^1Σ^+)of TCl

用电子耦合簇方法CCSD(T)、QCISD(T)和基组6-311++G**c、c-pvdz,研究了TCl分子基态的平衡结构和离解能,得到的平衡核间距与实验值吻合.采用标准Murrell—Sorbie函数进行了非线性最小二乘法拟合,得到了TCl分子势能函数的解析表达式,并进一步计算出TCl分子的力常数及光谱常数.计算结果与实验数据非常吻合.

The equilibrium structure and dissociation energy of TC1 molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD（T）and QCISD（T） at the 6-311＋＋G＊＊ and cc-pvdz basis set. The equilibrium nuclear distance agrees with experiment data. The analytic potential energy function of TC1 at the ground state is derived by least square fitting to the Murrell-Sorbie function, and the force constants and the optical constants are calculated. The calculating results are in good agreement with the experiment data.