Theoretical study of silicon dicarbide

Abstract

Silicon dicarbide was first observed in 1926 in spectra of cool carbon stars. The carrier of these bands around 5000 A was tentatively identified as SiC2 by Kleman (1956) who produced similar spectra by inserting silicon into the graphite tube of a King furnace heated to over 2500 K. This identification was strengthened by subsequent mass spectral studies which showed SiC2 as a major molecular component of vaporized silicon carbide. The present investigation is concerned with calculations which were initiated in an attempt to understand more recent astronomical observations of unidentified lines in the millimeter-wave region of the spectrum. The calculations were designed to determine the ground state equilibrium structure and to obtain vibrational and rotational constants. Calculations for estimating the positions and structure of low-lying electronic states were also performed. Self-consistent field (SCF) calculations were performed assuming a closed-shell electronic structure analogous to that in C3. Calculations were conducted for symmetric CSiC, and asymmetric SiCC forms.