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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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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Orbital calculations
Hydrocarbons
Carbon
Electrons
cyclopropane

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons. / Topiol, S.; Frost, A. A.; Moskowitz, J. W.; Ratner, Mark A.

In: Journal of the American Chemical Society, Vol. 99, No. 13, 1977, p. 4276-4278.

Research output: Contribution to journalArticle

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