XHn(X=C、N、O)分子的单中心球对称近似与基态能量的SCF计算

ONE-CENTER SPHERICAL SYMMETRY APPROXIMATION AND ENERGIES OF GROUND STATE SCF CALCULATION FOR XHn(X=C、N、O) MOLECULES

在单中心球对称模型近似下,将对称性接近球的CH_4,NH_3,H_2O分子的多中心问题简化为具有10个电子的“X离子”(X=C、N、O)的单中心问题,利用多电子原子的自洽场(SCF)理论及计算程序,计算了这三种分子基态总能量,其结果比用其它方法的计算结果更接近实验值,使复杂问题大大简化,为解具有球对称分子问题提供一个有效途径.

We simplify multi-center molecular problem into one-center atom' s,with one-center spherical symmetry model approximation. The energies of ground state of these molecules,such as CH_4,NH_3,H_2O,have been calculated with self-consistent field theory applied to atoms. Our results are better than other methods',and this kind of treatment of complicated multi-center problem is simplified greatly.