Ab initio study of the locations and intensities of the lowest-lying electronic transitions of the C3 and C2O molecules

Details Ab initio study of the locations and intensities of the lowest-lying electronic transitions of the C3 and C2O molecules Ab initio study of the locations and intensities of the lowest-lying electronic transitions of the C3 and C2O molecules

Jan 1986

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1986jchph..84..268c&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 84, Jan. 1, 1986, p. 268-274. DFG-supported research.

Astronomy and Astrophysics

Astrophysics

19

Astrophysics, Carbon Compounds, Electron Transitions, Ground State, Triatomic Molecules, Configuration Interaction, Electron States, Oscillator Strengths, Self Consistent Fields

Scientific paper

A series of ab initio SCF and CI calculations was performed for the C3 and C2O molecules in their lowest excited states. A large AO basis containing two primitive d functions on each atom and s- and p-type bond functions at the center of each bond is used for C3, and CI secular equations are solved on the basis of a well-known configuration selection procedure. The relationship of the calculated results to problems of astrophysical interest is discussed.

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