An a b i n i t i o study of the structure and infrared spectrum of Si3C

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Abstract
The ground state geometry and vibrational spectrum of the previously not studied silicon–carbon cluster Si3C has been investigated. Several possible isomeric structures are studied at the Hartree–Fock level. The energetically most favorable isomer is found to be a rhomboidal C2v structure with two equivalent silicon atoms and a transannular Si–C bond. Harmonic frequencies, isotopic shifts, and infrared intensities are calculated using many‐body perturbation theory to second order and found to be in excellent agreement with recent experimental results supporting the identification of a new tetra‐atomic silicon–carbon cluster.