### Abstract

Fixed-center Gaussian-type functions (GTF) have been used as basis sets in an extensive SCF-MO-CI study on H^{-}, H_{2}, 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^{+}+H_{2}, to an accuracy of about 2 kcal mole ^{-1} over its important regions. In the computation of the proton affinites of H^{-} and H_{2}, little accuracy was lost when a limited basis set was used in SCF calculations.

Original language | English |
---|---|

Pages (from-to) | 6205-6211 |

Number of pages | 7 |

Journal | The Journal of Chemical Physics |

Volume | 52 |

Issue number | 12 |

Publication status | Published - 1970 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

^{-}, H

_{2}, and H

_{3}

^{+}using Gaussian basis sets.

*The Journal of Chemical Physics*,

*52*(12), 6205-6211.

**Ab initio SCF-MO-CI calculations for H ^{-}, H_{2}, and H_{3}^{+} using Gaussian basis sets.** / Csizmadia, I.; Kari, R. E.; Polanyi, J. C.; Roach, A. C.; Robb, M. A.

Research output: Contribution to journal › Article

^{-}, H

_{2}, and H

_{3}

^{+}using Gaussian basis sets',

*The Journal of Chemical Physics*, vol. 52, no. 12, pp. 6205-6211.

^{-}, H

_{2}, and H

_{3}

^{+}using Gaussian basis sets. The Journal of Chemical Physics. 1970;52(12):6205-6211.

}

TY - JOUR

T1 - Ab initio SCF-MO-CI calculations for H-, H2, and H3+ using Gaussian basis sets

AU - Csizmadia, I.

AU - Kari, R. E.

AU - Polanyi, J. C.

AU - Roach, A. C.

AU - Robb, M. A.

PY - 1970

Y1 - 1970

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0642326609&partnerID=8YFLogxK

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M3 - Article

VL - 52

SP - 6205

EP - 6211

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -