Scaled single‐zeta basis set for use with a silicon effective potential: Generalized valence bond description of disilane

Jules W. Moskowitz, Sid Topiol, Lawrence C. Snyder, Mark A Ratner

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A compact and efficient scaled single‐zeta basis set has been developed for use in conjunction with the coreless Hartree–Fock silicon effective potential. The scale factors were determined by minimizing the electronic energy of the disilane molecule. Based upon a generalized valence bond computation using this basis, we conclude that the classical concept of localized σ bonds is adequate to fully explain the electronic structure of disilane in analogy to the ethane molecule.

Original languageEnglish
Pages (from-to)131-137
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume19
Issue number1
DOIs
Publication statusPublished - 1981

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Silicon
valence
Molecules
Ethane
silicon
ethane
Electronic structure
molecules
electronic structure
electronics
energy

ASJC Scopus subject areas

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

Cite this

Scaled single‐zeta basis set for use with a silicon effective potential : Generalized valence bond description of disilane. / Moskowitz, Jules W.; Topiol, Sid; Snyder, Lawrence C.; Ratner, Mark A.

In: International Journal of Quantum Chemistry, Vol. 19, No. 1, 1981, p. 131-137.

Research output: Contribution to journalArticle

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