Uniform quality gaussian basis sets for molecular calculations. II. C2 hydrocarbons

R. A. Poirier, R. Daudel, I. Csizmadia

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

This investigation is a continuation of a study on the optimality of MO basis sets of Gaussian functions, when constructed from AO basis sets optimized for the neutral atom or for ions. A formal charge parameter Q is used to adjust AO basis sets to the molecular environment, by virtue of a simple quadratic equation. Calculations are performed on a series of seven C2 hydrocarbons (C2H2, C2H4, C2H6, C2H3 + (open), C2H3 + (bridged), C2H5 + (bridged), and C2H4 radical anion). A simple rule is formulated to give approximate values of the charge parameter Q.

Original languageEnglish
Pages (from-to)727-733
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number3
DOIs
Publication statusPublished - 1980

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Hydrocarbons
Anions
hydrocarbons
Ions
quadratic equations
Atoms
neutral atoms
anions
ions

ASJC Scopus subject areas

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

Cite this

Uniform quality gaussian basis sets for molecular calculations. II. C2 hydrocarbons. / Poirier, R. A.; Daudel, R.; Csizmadia, I.

In: International Journal of Quantum Chemistry, Vol. 18, No. 3, 1980, p. 727-733.

Research output: Contribution to journalArticle

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