Quantum Topological Study on Diatomic Molecules XArⁿ⁺

Ab initio（6-31G**） calculations on diatom moleculcs XArⁿ⁺（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 topology The calculated results indicated that the formation of XArⁿ⁺ can be regarded as mutual interaction of Ar⁺ with X,X¹⁺,X²⁺ to form uni-, bi- and tri- valence ionic system. The electronegativity of Ar⁺ is greater than that of Cl, while it is close to that of F.