HF分子基态(X1∑+)的分子结构与势能函数

Structure and potential energy function of the groundstate(X1∑+)of HF

摘要: 利用Gaussian程序中电子相关耦合族方法CCSD(T)和QCISD(T),分别与基组6-311 + + G**和cc-pvdz组合,优化计算了HF分子基态的平衡结构、离解能.采用标准Murrell—Sorbie函数,进行非线性最小二乘法拟合,得到了HF分子势能函数的解析表达式,并进一步计算出了HF分子的力常数以及光谱常数.计算结果与实验数据非常吻合.

Abstract: The equilibrium structure and dissociation energy of HF 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 analytic potential energy function of HF 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.