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- Title
Correlations between States in the United Atom and Separated Atoms Limits in HeH<sup>+</sup>.
- Authors
Lee, Chun‐Woo; Lee, Sangmoon
- Abstract
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+.
- Subjects
RYDBERG states; ION-atom collisions; QUANTUM defect theory; SCHRODINGER equation; ANGULAR momentum (Mechanics)
- Publication
Bulletin of the Korean Chemical Society, 2018, Vol 39, Issue 4, p495
- ISSN
0253-2964
- Publication type
Article
- DOI
10.1002/bkcs.11415