Bond angles in disiloxane: A pseudo-potential electronic structure study

C. A. Ernst*, A. L. Allred, Mark A. Ratner, M. D. Newton, G. V. Gibbs, J. W. Moskowitz, Sid Topiol

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

65 Scopus citations

Abstract

Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.

Original languageEnglish (US)
Pages (from-to)424-429
Number of pages6
JournalChemical Physics Letters
Volume81
Issue number3
DOIs
StatePublished - Aug 1 1981

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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