原子价的新认识

VALENCY RECONSIDERED

本文根据一级密度矩阵所定义的分子中的原子价,比较了H、C、N、O、F 的CNCD/2、MINDO/3、SINDO1和ab initio(STO-3G)各种方法的计算结果,讨论了Al_2Cl_6、B_2H_6等含有桥连原子的分子的原子价和杂化轨道.最后还对新定义的原子价和反应活性的关系进行了讨论.

In this paper,valency is defined on basis of first-order de-nsity matrix elements.The valencies of H,C,N,O,F are calculated andcompared by CNDO/2,MINDO/3,SINDO1 and ab initio (STO-3G) me-thod.The valencies and hybrid orbtals of Al_2Cl_6 and B_2H_6 are discussed.And we also describe the relation of valency to reactivity.