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 journalArticle

64 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

Fingerprint

Electronic structure
electronic structure
Polarization
Oxygen
sensitivity
oxygen
polarization
disiloxane

ASJC Scopus subject areas

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

Cite this

Ernst, C. A., Allred, A. L., Ratner, M. A., Newton, M. D., Gibbs, G. V., Moskowitz, J. W., & Topiol, S. (1981). Bond angles in disiloxane: A pseudo-potential electronic structure study. Chemical Physics Letters, 81(3), 424-429. https://doi.org/10.1016/0009-2614(81)85643-6

Bond angles in disiloxane : A pseudo-potential electronic structure study. / Ernst, C. A.; Allred, A. L.; Ratner, Mark A; Newton, M. D.; Gibbs, G. V.; Moskowitz, J. W.; Topiol, Sid.

In: Chemical Physics Letters, Vol. 81, No. 3, 01.08.1981, p. 424-429.

Research output: Contribution to journalArticle

Ernst, CA, Allred, AL, Ratner, MA, Newton, MD, Gibbs, GV, Moskowitz, JW & Topiol, S 1981, 'Bond angles in disiloxane: A pseudo-potential electronic structure study', Chemical Physics Letters, vol. 81, no. 3, pp. 424-429. https://doi.org/10.1016/0009-2614(81)85643-6
Ernst, C. A. ; Allred, A. L. ; Ratner, Mark A ; Newton, M. D. ; Gibbs, G. V. ; Moskowitz, J. W. ; Topiol, Sid. / Bond angles in disiloxane : A pseudo-potential electronic structure study. In: Chemical Physics Letters. 1981 ; Vol. 81, No. 3. pp. 424-429.
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