分子轨道理论中原子轨道杂化情况的分析——对CNDO/2方法计算结果的分析

ANALYSIS FOR THE HYDRIDIZATION OF ATOMIC ORBITAL IN THE MO METHOD—the Analyss for the calculated resealt of CNDO/2 method

本文提出一种利用半径验分子轨道法的计算结果,推求分子中各原子的杂化轨道的方法,该方法计算简便,将该方法用于CNDO/2的计算结果,所得杂化轨道形式与最大重迭法,密度矩阵法等计算结果符合较好。

A method for deriving the atomic hybridizaion from the Semi—empirical SCF—MO method is posed, the method is very simple and convenient.We have obtained some hybridizations by the method from the CNDO / 2 method.The calculated resalt is in good agreement with those obtained by the maximum overlap method and the density matrix method.