A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons

S. Topiol, A. A. Frost, J. W. Moskowitz, Mark A Ratner

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Abstract

A recently proposed model potential scheme is used to replace the Is core orbitals for carbon in FSGO calculations. Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.

Original languageEnglish
Pages (from-to)4276-4278
Number of pages3
JournalJournal of the American Chemical Society
Volume99
Issue number13
Publication statusPublished - 1977

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ASJC Scopus subject areas

  • Chemistry(all)

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