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Journal of Chemical Physics / Volume 82 / Issue 10

J. Chem. Phys. 82, 4585 (1985); http://dx.doi.org/10.1063/1.448715 (3 pages)

The silaformyl radical HSiO and its energetically lower‐lying isomer SiOH

Gernot Frenking and Henry F. Schaefer

Department of Chemistry, University of California, Berkeley, California 94720

(Received 4 September 1984; accepted 19 December 1984)

Ab initio investigations with a double‐zeta plus polarization basis set extended by configuration interation (single and double excitations) predict that the SiOH isomer is 11 kcal/mol lower in energy than HSiO. The barrier for hydrogen rearrangement is found to be substantial and both isomers should be observed experimentally. Two structures HSiO(A) and HSiO(B) were detected for HSiO with 2A′ symmetry and nearly the same energy but different geometry at the DZ+P SCF level. However, HSiO(A) is clearly favored relative to HSiO(B) at higher levels of theory and might be the only true minimum for HSiO.

KEYWORDS and PACS

Keywords

AB INITIO CALCULATIONS, CONFIGURATION INTERACTION, SILICON COMPOUNDS, ISOMERS, FORMYL RADICALS, ELECTRONIC STRUCTURE, MOLECULAR STRUCTURE

PACS

  • 31.15.V-

    Electron correlation calculations for atoms, ions and molecules

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.448715

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

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