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

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

Research output: Contribution to journalArticle

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
Publication statusPublished - 1970

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self consistent fields
Potential energy surfaces
Protons
potential energy
exponents
protons
Geometry
curves
geometry
configurations
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Csizmadia, I., Kari, R. E., Polanyi, J. C., Roach, A. C., & Robb, M. A. (1970). Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets. The Journal of Chemical Physics, 52(12), 6205-6211.

Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets. / Csizmadia, I.; Kari, R. E.; Polanyi, J. C.; Roach, A. C.; Robb, M. A.

In: The Journal of Chemical Physics, Vol. 52, No. 12, 1970, p. 6205-6211.

Research output: Contribution to journalArticle

Csizmadia, I, Kari, RE, Polanyi, JC, Roach, AC & Robb, MA 1970, 'Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets', The Journal of Chemical Physics, vol. 52, no. 12, pp. 6205-6211.
Csizmadia, I. ; Kari, R. E. ; Polanyi, J. C. ; Roach, A. C. ; Robb, M. A. / Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets. In: The Journal of Chemical Physics. 1970 ; Vol. 52, No. 12. pp. 6205-6211.
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