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

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)

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
Pages (from-to)424-429
Number of pages6
JournalChemical Physics Letters
Volume81
Issue number3
DOIs
Publication statusPublished - Aug 1 1981

ASJC Scopus subject areas

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

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