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

Bulletin of the Korean Chemical Society

Sangmoon Lee¹  ChunWoo Lee² 

[1] 25, Yeongtongro 290beongil Yeongtonggu, Suwon 16697 South Korea;Department of Chemistry Ajou University Suwon 16499 South Korea

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

DOI  :  10.1002/bkcs.11415

学科分类：化学（综合）

来源: Korean Chemical Society

【 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+.

【 授权许可】

Unknown