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Structure and stability of the SiH3O2: Radical

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Abstract

A quantum chemical ab initio study of the electronic structure and force constants of the SiH3O .2 radical is reported. The minimum on the potential surface corresponds to a Cs symmetry structure (the2A11 term). The Hartree-Fock solution with the minimal energy for this structure does not satisfy the aufbau principle. The calculated enthalpy of SiH3O .2 formation from SiH .3 and O2(3∑g -) is approximately −30 kcal/mole.

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Authors
  1. N. A. Kachurovskaya
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  2. L. N. Shchegoleva
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  3. B. N. Plakhutin
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Additional information

Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences. Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences. Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 1, pp. 25–30, January–February, 1994.

Translated by L. Smolina

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Kachurovskaya, N.A., Shchegoleva, L.N. & Plakhutin, B.N. Structure and stability of the SiH3O2: Radical. J Struct Chem 35, 21–26 (1994). https://doi.org/10.1007/BF02578497

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  • DOI: https://doi.org/10.1007/BF02578497

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