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, M. A. Ratner

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

A recently proposed model potential scheme is used to replace the 1s 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 (US)
Pages (from-to)4276-4278
Number of pages3
JournalJournal of the American Chemical Society
Volume99
Issue number13
DOIs
StatePublished - 1977

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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