Structure and properties of disiloxane: An ab initio and post-hartree-fock study

Afaf R. Al Derzi, Adriana Gregušová, Keith Runge, Rodney J. Bartlett

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

As a prototype of the Si - O - Si bonding region for silica modeling, especially the highly flexible Si - O - Si angle deformation, we studied the structure of disiloxane (H3Si - O - SiH3), with ab initio calculations on the SCF, MBPT (2), CCSD, and CCSD(T) levels of theory. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to linearization of the molecule. The following structure and energy parameters are the results of CCSD(T)-fc/cc-pVTZ calculations: Si - O distance is 1.645Å, the Si - O - Si angle 145.3° and the barrier to linearization 0.48 kcal/mol.

Original languageEnglish (US)
Pages (from-to)2088-2096
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number12 SPEC. ISS.
DOIs
StatePublished - Oct 1 2008
Externally publishedYes

Keywords

  • Ab initio
  • Disiloxane
  • Post-Hartee-Fock

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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