Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides

Sid Topiol, Jules W. Moskowitz, Arthur A. Frost, Mark A Ratner

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Abstract

A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3 (X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si 2H6. An explanation of this observation is offered.

Original languageEnglish
Pages (from-to)1521-1527
Number of pages7
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume74
DOIs
Publication statusPublished - 1978

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ASJC Scopus subject areas

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

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