摘要
本文提出了最大成键能原理。由此出发，求出相应的最大成键能分子轨道及成键能，并得到了分子中各原子间的成键能，这些可以很好说明分子的成键和分子中原子间键强度的性质，与实验事实吻合。同时，还可以得到分子的Ｍｕｌｌｉｋｅｎ’ｓ布居数，与通常的ＬＣＡＯ－ＭＯ方法一致。
In this paper,a maximum bonding energy principle of molecular orbital is in-troduced.According to this scheme,the maximum bonding energy molecular orbitalsand their bonding energies can be obtained.The strength of chemical bond between theatoms in a molecule can be calculated.They can be used as the criterion of the bondcharacter of molecular orbital and the strength of chemical bond.The Mulliken’s over-lap populations can be obtained from the maximum bonding energy molecular orbitals. Ther esults are close to those obtained from the customary LCAO-MO method.
基金
省教委和校青年基金
