ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Restricted Hartree-Fock (RHF) and generalized valence bond (GVB) calculations, plus configuration interaction (CI), have been performed for four electronic valence states [3Σ- (1) 5Σ- (2) 3Π, (3) 3Π (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 3Σ- state was found to be the ground state, in agreement with previous calculations, with the 5Σ- lying very close above. © 1995 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560870
