Structures and energetics of disilicon carbide

Abstract

Ab initio molecular orbital calculations on some low-lying electronic states of disilicon carbide have been performed. The molecule is found to be linear in its ground state and in the excited states studied. This work shows that Si₂C, like C₃, has a ¹Σ⁺_g ground state even though their low-lying excited states rise from different electronic configurations. The lowest allowed electronic transition of Si₂C is predicted to be ¹Σ⁺_u–X¹Σ⁺_g with an energy of 3.08 eV.