Correlations between States in the United Atom and Separated Atoms Limits in HeH+

[摘要] Correlations between states in the united atom and separated atoms limits in HeH+ are studied using the diabatic screened molecular orbitals, which are solutions of the Hartree‐like Schrödinger equation that is separable in prolate spheroidal coordinates. A method of vanishing orbital analysis is formulated to interpret the variation in nodal structures in the calculated diabatic orbitals as a function of nuclear separation. The concept of quasi‐homonuclear diatomic molecules is introduced to classify the bonding types and estimate the degree of promotion of Rydberg series in HeH+.

[学科分类] 化学（综合）

[关键词] Correlation diagram;Diabatic orbitals;HeH+;Rydberg states;Screened diatomic molecular orbital