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The Journal of Chemical Physics
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Ab initio SCF calculations on molecular silicon dioxide

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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.

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The Journal of Chemical Physics

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