摘要
本文利用从头计算法定量地讨论共价成键的物理图象。计算结果表明,共价成键是核间电荷积累、轨道收缩和动能变化综合作用的结果。
The physical picture for the formation of covalent bond have been discussed by using the quantum ehemistry ab initio calculatiorts. The results show that the covalent bonding is a syathetic procedure of charge accumulation. orbital contraction adn kinet'c energy changing.
关键词
共价键
物理图象
从头算
轨道收缩
Ab initio calculation, Covalent bond, Orbital contraction
