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Theoretical description of the low‐lying valence states of the MgC molecule
Author(s) -
Da Silva Clarissa O.,
Da Silva Edilson C.,
Nascimento Marco Antonio Chaer
Publication year - 1995
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.560560870
Subject(s) - generalized valence bond , wave function , valence (chemistry) , chemistry , molecule , atomic physics , dissociation (chemistry) , bond dissociation energy , configuration interaction , modern valence bond theory , valence bond theory , ground state , computational chemistry , physics , molecular orbital , organic chemistry
Restricted Hartree–Fock ( RHF ) and generalized valence bond ( GVB ) calculations, plus configuration interaction ( CI ), have been performed for four electronic valence states [ 3 Σ − (1) 5 Σ − (2) 3 Π, (3) 3 Π (4)] of the MgC molecule. Their energies have been calculated, in the range from 1.5 to 15.0 Å. From the potential curves spectroscopic constants have been obtained and the respective products of dissociation well characterized. The GVB wavefunctions allowed us to understand the bonding details and to identify the stabilization effects for the different states of the molecule. The 3 Σ − state was found to be the ground state, in agreement with previous calculations, with the 5 Σ − lying very close above. © 1995 John Wiley & Sons, Inc.