The structure and spectrum of SiC2

Details The structure and spectrum of SiC2 The structure and spectrum of SiC2

Aug 1985

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1985jchph..83.1702o&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 83, Aug. 15, 1985, p. 1702-1708.

Physics

Chemical Physics

34

Carbon Stars, Ground State, Line Spectra, Molecular Excitation, Molecular Structure, Oscillator Strengths, Silicon Carbides, Electron Transitions, Perturbation Theory, Self Consistent Fields

Scientific paper

Second order polarization propagator calculations indicate that the blue/green bands attributed to SiC2 in the atmospheres of certain carbon stars arise from a triangular (C2v) form of the molecule. It appears that this form is separated from a linear (C-infinity-v) form by only a very small barrier, and that spectra from both forms might be observable. The potential for the movement of Si around the C2 fragment, the spectral lines, oscillator strengths, and lifetimes are discussed. It is found, as observed previously, that only in a correlated calculation is the triangular geometry the preferred ground state conformation. Also the excitation properties change markedly with correlation.

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