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Hypervirial SCF treatment for vibrational energy levels of triatomic molecules
Author(s) -
Zúñiga J.,
Hidalgo A.,
Bernabé F.,
Fuster A.,
Requena A.
Publication year - 1987
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.560320411
Subject(s) - triatomic molecule , molecule , wave function , energy (signal processing) , chemistry , physics , computational chemistry , atomic physics , quantum mechanics
The SCF method for the calculation of energy levels of triatomic molecules is applied using the hypervirial perturbative procedure for solving the coupled equations. This treatment allows to obtain in a recursive way the energy corrections and the expectation values required in the SCF treatment, avoiding the explicit calculation of the wave functions. A numerical application is made to the SO 2 and O 3 molecules, comparing our results with those obtained by other methods.