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Diatomics‐in‐molecules study of LiOH
Author(s) -
Nemukhin A. V.,
Stepanov N. F.
Publication year - 1979
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.560150106
Subject(s) - polyatomic ion , diatomic molecule , ionic bonding , potential energy surface , molecule , ground state , surface (topology) , atomic physics , potential energy , basis set , chemistry , basis (linear algebra) , ion , wave function , computational chemistry , physics , mathematics , geometry , organic chemistry
The diatomics‐in‐molecules method is applied to calculate the ground state 1 A ′ potential energy surface for LiOH. Three different sets of polyatomic basis functions are investigated. An adequate description of the surface is obtained only with the set including both neutral and ionic atomic states.