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


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.


Physical Chemistry Inorganic Chemistry Organic Chemistry Basis Function Simple Model 
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Copyright information

© Springer-Verlag 1972

Authors and Affiliations

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

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