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.
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