Theoretical study of the A 3Σ−–X 3Π transition in SiC

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Abstract
A theoretical study of the A 3Σ−–X 3Π infrared transition in SiC is presented using atomic natural orbital Gaussian basis sets in conjunction with multireference configuration interaction calculations. Dipole moment functions have been computed for both states as well as the A–X electronic transition moment function. The calculations predict that T00 is 3700±200 cm−1, so that the transition recently observed in emission near 4500 cm−1 and assigned to the 0–0 band of the A 3Σ−–X 3Π system of SiC is actually the 1–0 band.