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Electron correlation forms in the LiH molecule—fermi correlation
Author(s) -
Feng Xuejun,
Dahl Jens Peder
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360603
Subject(s) - electron , electronic correlation , atomic physics , excited state , molecule , ground state , spin (aerodynamics) , chemistry , physics , fermi gamma ray space telescope , density matrix , molecular physics , quantum mechanics , quantum , thermodynamics
Abstract Correlation forms for electrons of the same spin small molecules are analyzed by taking the LiH molecule as an example. The analyses are carried out on the basis of the reduced density matrix theory and for both the ground state and the first excited state. It turns out that although there is a certain similarity, the correlated motions of parallel‐spin electrons in this four‐electron molecule are more complicated than those found for the two‐electron molecule. The correlation forms are not always constant. They vary essentially from one state to another, but are insensitive to fairly large changes of the internuclear distance for a given state.