用无波函数微扰论计算双原子分子振动能级

EVALUATING THE VIBRATIONAL ENERGIES OF DIATOMIC MOLECULES ON USING THE PERTURBATION THEORY WITHOUT WAVEFUNCTION

本文利用一种新的近似计算方法—无波函数微扰论计算双原子分子振动能级,文中不仅推算出了双原子分子的非谐振动能级理论公式。而且还用它对HCL^(35)分子的振动能级做了具体的计算,通过选取适当的势能参数,理论计算值与实验结果符合得很好.

In present paper, the vibrational energies of diatomic molecules were evaluated on using the perturbation theory without wave function. we not only had derived the theoretical formulas of anharmonic vibrational energies of diatomic molecules but also use it calculated the vibrational energies for HCl35 molecule. If we take appropriate parameters for the potential energy, then the theoretical calculated results is very good in agreement with the experimental results.