Theoretical determination of the electronic ground state of the MgC molecule

Details Theoretical determination of the electronic ground state of the MgC molecule Theoretical determination of the electronic ground state of the MgC molecule

Feb 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995apj...439.1044d&link_type=abstract

The Astrophysical Journal, Part 1 (ISSN 0004-637X), vol. 439, no. 2, p. 1044-1045

Astronomy and Astrophysics

Astrophysics

2

Carbon, Covalent Bonds, Diatomic Molecules, Ground State, Magnesium, Spectroscopy, Internuclear Properties, Mathematical Models, Molecular Energy Levels, Rotational Spectra

Scientific paper

Results of generalized valence bond (GVB) plus configuratiuon interaction (CI) calculations for the potential curves and spectroscopic constants of the two lowest lying electronic states of the MgC molecule are presented. The (3)Sigma- state was found to be the ground state but with the (5)Sigma- state lying very close above. The small difference in energy and the similarity of the rotational and vibrational spectroscopic constants must be carefully taken into account in any experimental search for the MgC molecule.

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