Structure and Stability of the SiH3O2 Radical | Sciact - CRIS-system of Boreskov Institute of Catalysis

Structure and Stability of the SiH3O2 Radical Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 1994, Volume: 35, Number: 1, Pages: 21-26 Pages count : 6 DOI: 10.1007/BF02578497

Tags

Quantum Chemical Program; SiH3O2 Radical; Silane Oxidation; Initial Geometrical Parameter; State Oxygen Atom

Authors

Kachurovskaya N.A. ¹ , Shсhegoleva L.N. ² , Plakhutin B.N. ³

Affiliations

1	Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences
2	Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences
3	Institute of Catalysis, Siberian Branch, Russian Academy of Sciences

Funding (1)

Russian Foundation for Basic Research

93-03-4825

A quantum chemical ab initio study of the electronic structure and force constants of the SiH3O2. radical is reported. The minimum on the potential surface corresponds to a Cs symmetry structure (the 2A11 term). The Hartree-Fock solution with the minimal energy for this structure does not satisfy the aufbau principle. The calculated enthalpy of SiH3O2 . formation from SiH3 . and O2(3∑g -) is approximately −30 kcal/mole.

Kachurovskaya N.A. , Shсhegoleva L.N. , Plakhutin B.N.
Structure and Stability of the SiH3O2 Radical
Journal of Structural Chemistry. 1994. V.35. N1. P.21-26. DOI: 10.1007/BF02578497 WOS Scopus РИНЦ OpenAlex

Качуровская Н.А. , Щеголева Л.Н. , Плахутин Б.Н.
Структура и стабильность радикала SiH3O2
Журнал структурной химии. 1994. Т.35. №1. С.25-30. РИНЦ ANCAN

Submitted:	Apr 9, 1993
Published print:	Jan 1, 1994

Web of science:	WOS:A1994PG18800004
Scopus:	2-s2.0-51649132676
Elibrary:	29860311
OpenAlex:	W2315885344

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