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Theoretica chimica acta

, Volume 25, Issue 2, pp 200–204 | Cite as

SCF calculations for H 2 + , Li 2 + and LiH+ with atomic basis sets enlarged by bond functions

  • San Y. Chu
Relationes

Abstract

To simulate the charge distortion in the formation of a molecule from the separated atoms, a set of concentrics-type Gaussian functions is placed on the internuclear axis in addition to thes-type atomic basis functions to construct the molecular orbital for the one valence-electron systems H 2 + , Li 2 + and LiH+. This simple model gives 90.1%, 75.2% and 61.7%, respectively, of the improvement over minimal basis relative to Hartree-Fock energies.

Keywords

Physical Chemistry Inorganic Chemistry Organic Chemistry Basis Function Simple Model 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    Slater, J.C.: Quantum theory of molecules and solids, Vol. 1. New York: McGraw-Hill 1963.Google Scholar
  2. 2.
    Miller, R. L., Lykos, P. G.: J. chem. Physics37, 993 (1962).Google Scholar
  3. 3.
    Lennard-Jones, J. E.: Trans. Faraday Soc.30, 70 (1934).Google Scholar
  4. 4.
    Rothenberg, S., Schaefer, III, H. F.: J. chem. Physics54, 2764 (1971).Google Scholar
  5. 5.
    — Kollman, P., Schwartz, M. E., Hayes, E. F., Allen, L. C.: Int. J. quant. Chem., Symp.3, 715 (1970).Google Scholar
  6. 6.
    Whitten, J. L.: J. chem. Physics44, 359 (1966).Google Scholar
  7. 7.
    Roothaan, C. C. J.: Rev. mod. Physics32, 1791 (1960).Google Scholar
  8. 8.
    Frost, A. A.: J. chem. Physics47, 3707 (1967).Google Scholar
  9. 9.
    Bates, D. P., Ledsham, K., Stewart, A. L.: Phil. Trans. Roy. Soc. (London) A1953, 246, 215. - Rosenthal C. M., Wilson, E. B., Jr.: Physic. Rev. Letters19, 143 (1967).Google Scholar
  10. 10.
    LMSS (1967), Output of Laboratory of Molecular Structure and Spectra, University of Chicago. Attribution to the calculation was not given. See, Kreuss, M.: Compendium ofab Initio calculation of molecular energies and properties, Technical Note 438. Washington: National Bureau of Standards 1967.Google Scholar
  11. 11.
    Cade, P. E., Huo, W. M.: J. chem. Physics47, 614 (1967).Google Scholar

Copyright information

© Springer-Verlag 1972

Authors and Affiliations

  • San Y. Chu
    • 1
  1. 1.Department of ChemistryRice UniversityHoustonUSA

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