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Correlations between States in the United Atom and Separated Atoms Limits in HeH +
Author(s) -
Lee ChunWoo,
Lee Sangmoon
Publication year - 2018
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11415
Subject(s) - homonuclear molecule , diabatic , atomic physics , diatomic molecule , chemistry , molecular orbital , atomic orbital , atom (system on chip) , physics , molecule , quantum mechanics , adiabatic process , electron , organic chemistry , computer science , embedded system
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 + .
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