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Estimation of minima in 1 A 1 states of the ozone molecule
Author(s) -
Moscardó Federico,
Andarias Ramón,
SanFabián Emilio
Publication year - 1988
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.560340406
Subject(s) - maxima and minima , ground state , dissociation (chemistry) , molecule , ozone , bond dissociation energy , chemistry , atomic physics , computational chemistry , physics , mathematics , mathematical analysis , organic chemistry
Calculations have been made at the minima of the X 1 A 1 ground state of the ozone molecule. The equilibrium geometries have been obtained by means of CID calculations. The criterion adopted for the choice of configurations gives realistic results. CIPSI calculations at the two minima lead to an estimated gap of 0.92 eV between them. Our results agree with the analysis of previous theoretical works on the relative stability of open and cyclic zone structures, showing that the D 3 h minimum is stable relative to the ground state dissociation limit.