双原子分子XAr^(n+)体系的量子拓扑研究

Quantum Topological Study on Diatomic Molecules XAr^(n+)

采用Ab initio(6-31G**)计算了XAr^(n+)(X=Li、Na、Mg、H、B、C、N、F,n=1、2、3)系列分子体系,根据它们的电子密度分布函数,着重从量子拓扑学的角度讨论了X—Ar化学键的性质。结果表明:XAr^(n+)的形成过程可以看作X、X^(1+)、X^(2+)与Ar^(1+)相互作用分别形成一价、二价、三价分子离子体系,Ar^+的电负性大于Cl而与F相当。

Ab initio(6-31G**) calculations on diatom moleculcs XAr^(n+)(X=Li、Na、Mg、H、B、C、N、F,n=1、2、3) were carried out. On the basis of distribution function of electronic density, the character of X-Ar bonds arc discussed from the viewpoint of quantum (?)opology The calculated results indicated that the formation of XAr^(n+) can be regarded as mutual interaction of Ar^+ with X,X^(1+),X^(2+) to form uni-, bi- and (?)ri- valence ionic system. The clcc(?)roncga(?)ivity of Ar^+ is greater than that of Cl, while it is close to that of F.