Analytical Correlation Rules between States in the United Atom and Separated Atom Limits for Diatomic Screened Orbitals

[摘要] The analytic correlation rule of Gershtein and Krivchenkov between states in the united atom and separated atom limits for one‐electron diatomic molecule is extended to diatomic molecules with more than one electron for diabatic screened molecular orbitals, which are solutions of the Hartree‐like Schrödinger equation that is separable in prolate spheroidal coordinates. The rule is interpreted with the WKB method.

[学科分类] 化学（综合）

[关键词] Correlation rules between UA and SA orbitals;Diabatic screened molecular orbitals;WKB method and correlation rules