SCF MO's and Molecular Properties of H2O
- 1 February 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (3), 1037-1041
- https://doi.org/10.1063/1.1673096
Abstract
SCF MO's of H2O molecule have been calculated for a geometry very close to the experimental one, using a basis set of 29 STO's. The evaluated HF energy is −76.0384 a.u. Several ground‐state one‐electron properties have also been computed, viz., the first three electric multipole moments, electric field and gradient field at the nuclei, electric polarizability, and magnetic susceptibility.Keywords
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