SiH_4、PH_3、H_2S、HCl分子的单中心球对称波函数与能量的变分计算

THE VARIATIONAL CALCULATION OF ONE-CENTER SPHERICAL SYMMETRY WAVE FUNCTION FOR SiH_4 , PH_3 H_2 S HC1 MOLECULE

本文选用类Ar原子的波函数近似地作为SiH_4,PH_3,H_2S,HCl分子的单中心球对称电子波函数。在单中心球模型近似下,用变分法确定出了SiH_4,PH_3,H_2S,HCl分子的电子波函数最佳参数值,并计算了分子基态总能量。我们计算出的分子基态能量接近于SCFMO法计算结果。这样可使复杂问题的处理得到了大大简化。

A simple argonlike wave function is chosen as SiH4,PH3, H2S, HC1 molecular electronic wave function, with one-center spherical model approxi-mation, by means of variational method, the best parameter values of SiH4, PH3,H2S, HC1 one-center spherical symmetry wave function have been determined numerically and the total energies of ground state of molecules are calculated. Our results are close to SCF MO's, and the treatment of complicated multi-center problem is simplified greatly.