Ab initio SCF calculations on molecular silicon dioxide

Abstract

Ab initio SCF calculations are performed on molecular silicon monoxide and dioxide. These computations show that the electronic ground state for molecular SiO2 is 1Σg+ and has a D ∞h geometry, and that molecular SiO2 is bound with respect to SiO(1Σ+) and O(1D). Vibrational frequencies are computed in order to aid in the identification of this enigmatic species. © 1978 American Institute of Physics.