原子轨道指数的计算

Calculation of the Atomic Orbital Exponents

用自洽场计算原子轨道波函数，将其平方后对角度部分积分得到原子的径向密度函数，将有电子占据轨道的径向密度函数加和得到原子总的径向密度函数．用类氢原子轨道的平方对角度部分积分后得到的径向密度函数作为基函数，拟合原子总的径向密度函数，即可得到原子轨道指数．

The atomic orbital wave functions were obtained with SCF calculation. Integrating their square over angle, the atomic radial density functions were obtained. Then, the total atomic radial density function was calculated by adding the radial density functions of those atoms whose orbits were occupied. The atomic orbital exponents were obtained by fitting the total atomic radial density function with the basic functions obtained from integration of the squared orbits of hydrogen like atoms over angle. All the atomic orbital exponents and orbital radius of the 3rd period elements were calculated in this paper.