Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets
10.1063/1.1672928
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Fixed-center Gaussian-type functions (GTF) have been used as basis sets in an extensive SCF–MO–CI study on H−, H2, and H3+. 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 H3+. 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.

Bibliography

Csizmadia, I. G., 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.

Authors 5
  1. I. G. Csizmadia (first)
  2. R. E. Kari (additional)
  3. J. C. Polanyi (additional)
  4. A. C. Roach (additional)
  5. M. A. Robb (additional)
References 25 Referenced 128
  1. 10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
  2. 10.1139/v69-681 / Can. J. Chem. (1969)
  3. {'key': '2024020906333476300_r3'}
  4. 10.1063/1.1670639 / J. Chem. Phys. (1968)
  5. {'key': '2024020906333476300_r5', 'first-page': '542', 'volume': 'A200', 'year': '1950', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1950)
  6. 10.1063/1.1696113 / J. Chem. Phys. (1965)
  7. 10.1007/BF02394698 / Theoret. Chim. Acta (1966)
  8. 10.1139/v68-205 / Can. J. Chem. (1968)
  9. 10.1007/BF00529348 / Theoret. Chim. Acta (1968)
  10. 10.1063/1.1671209 / J. Chem. Phys. (1969)
  11. 10.1103/RevModPhys.32.219 / Rev. Mod. Phys. (1960)
  12. 10.1063/1.1669836 / J. Chem. Phys. (1968)
  13. {'key': '2024020906333476300_r13', 'first-page': '482', 'volume': '5', 'year': '1960', 'journal-title': 'J. Mol. Spectry.'} / J. Mol. Spectry. (1960)
  14. 10.1007/BF00526136 / Theoret. Chim. Acta (1966)
  15. 10.1063/1.1733126 / J. Chem. Phys. (1962)
  16. 10.1063/1.1701422 / J. Chem. Phys. (1963)
  17. 10.1063/1.1726039 / J. Chem. Phys. (1964)
  18. 10.1016/0009-2614(67)85071-1 / Chem. Phys. Letters (1967)
  19. 10.1063/1.1701797 / J. Chem. Phys. (1967)
  20. 10.1063/1.1668913 / J. Chem. Phys. (1968)
  21. {'key': '2024020906333476300_r21', 'first-page': '21', 'volume': '20a', 'year': '1965', 'journal-title': 'Z. Naturforsch.'} / Z. Naturforsch. (1965)
  22. 10.1063/1.1727274 / J. Chem. Phys. (1966)
  23. 10.1063/1.1726071 / J. Chem. Phys. (1964)
  24. 10.1063/1.1672619 / J. Chem. Phys. (1969)
  25. 10.1063/1.1733405 / J. Chem. Phys. (1962)
Dates
Type When
Created 21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 2 a.m.)
Indexed 1 year ago (Aug. 1, 2024, 8:06 p.m.)
Issued 55 years, 2 months ago (June 15, 1970)
Published 55 years, 2 months ago (June 15, 1970)
Published Print 55 years, 2 months ago (June 15, 1970)
Funders 0

None

@article{Csizmadia_1970, title={Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672928}, DOI={10.1063/1.1672928}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Csizmadia, I. G. and Kari, R. E. and Polanyi, J. C. and Roach, A. C. and Robb, M. A.}, year={1970}, month=jun, pages={6205–6211} }