An a b i n i t i o study of the structure and infrared spectrum of Si2C

Abstract

The Si2C ground state has been reinvestigated using various basis sets at the Hartree–Fock level as well as with the use of many-body perturbation theory to second order. In agreement with previous theoretical investigations, the ground state is found to be a closed-shell C2v symmetry structure, whereas a linear D∞h structure is a transition state. Vibrational frequencies, infrared intensities, and isotopic shifts are presented and found to be in excellent agreement with recent experimental results, supporting a reinterpretation of the infrared spectrum of Si2C.