摘要
用多重散射x_α方法(MS—x_α)和原子极化半径的概念对CH_4、SiH_4和GH_4三个分子进行了键长优化,并计算了分子的部分电离能.优化得到的分子键长值及在最优键长和实验键长两处的电离能计算值与实验数据吻合较好,且优于其他作者用x_α方法对CH_4、SiH 和GeH 分子的计算结果.
The optimization of bond lenths and the ionization potentials of CH_6,SiH_4
and GeH_4 have been calculated by MS-X_α method with the polarized radii.The
optimized bond lenths and the calculated ionization potentials at both optimized
bond lenths and experimental bond lenths are in good agreement with tae expe-
rimental data and are better than other authors' results sofar reported.
关键词
键长
多重散射
原子极化半径
multiple-scattering X_α method
atomic polarized radii
Norman's criterion.
