SCF calculations for H 2 + , Li 2 + and LiH+ with atomic basis sets enlarged by bond functions |
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Authors: | Dr San Y. Chu |
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Affiliation: | (1) Department of Chemistry, Rice University, 77001 Houston, Texas, USA |
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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 H2+, Li2+ 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.Supported in part by a research grant to Rice University from the Robert A. Welch Foundation. |
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