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A separated‐electron pair study of the electronic structure of the Li 2 O molecule
Author(s) -
Lin Teng Ke,
Ebbing Darrell D.
Publication year - 1972
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.560060209
Subject(s) - molecule , chemistry , electronic correlation , electron , basis (linear algebra) , electronic structure , molecular physics , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , geometry , organic chemistry
A separated pair calculation of the electronic structure of the Li 2 O molecule is described. Rather extensive calculations were made of the potential surface for symmetric configurations of Li 2 O using a double zeta Slater orbital basis. A linear configuration with LiO bond length of 1.71 Å is found to be most stable. The electron distribution and correlation effects are discussed.