Molecular SCF Calculations for GaF, GaH3, GeH4, AsH3, and H2Se
- 15 May 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10), 5343-5353
- https://doi.org/10.1063/1.1672784
Abstract
Exact minimum Slater basic sets have yielded LCAO–MO–SCF wavefunctions for the compounds GaF, GaH3, GeH4, AsH3, and H2Se. Chemical binding in these molecules is in accord with a very simple model of bond formation. Parameters for nonempirical molecular orbital (NEMO) calculations are computed from the Hamiltonian matrices of these molecules and from the previously published results on the model compounds ScH3NH3 and TiH3F. A planar geometry of the unobserved GaH3 is indicated by a NEMO calculation.Keywords
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