Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets

I. G. Csizmadia, R. E. Kari, J. C. Polanyi, A. C. Roach, M. A. Robb

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116 Citations (Scopus)

Abstract

Fixed-center Gaussian-type functions (GTF) have been used as basis sets in an extensive SCF-MO-CI study on H-, H2, and H 3+. An accurate description requires 4 or 5 s-GTF on each center, plus at least one set of p-GTF, which are essential for the reproduction of reliable potential curves; d-GTF are, however, of minor importance. A constant p exponent may be used successfully in a wide variety of nuclear configurations. Variational energies of -1.3397 and -1.2765 hartree were calculated for the most stable equilateral and collinear geometries of H 3+. A potential-energy surface has been computed for the reaction H++H2, to an accuracy of about 2 kcal mole -1 over its important regions. In the computation of the proton affinites of H- and H2, little accuracy was lost when a limited basis set was used in SCF calculations.

Original languageEnglish
Pages (from-to)6205-6211
Number of pages7
JournalThe Journal of Chemical Physics
Volume52
Issue number12
DOIs
Publication statusPublished - Jan 1 1970

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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