Optimized Minimum-Basis-Set SCF Calculations on BH3 and B2H6
- 1 December 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (11), 3948-3952
- https://doi.org/10.1063/1.1727443
Abstract
Wavefunctions and energies, optimized for BH3 and very nearly optimized for B2H6, have yielded a charge of −0.034 on H in BH3, and charges of −0.032 on H (terminal) and −0.001 on H (bridge) in B2H6 where the BB overlap population is 0.288.Keywords
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