SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO
- 15 February 1968
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 48 (4) , 1500-1508
- https://doi.org/10.1063/1.1668870
Abstract
The ground‐state SCF wavefunctions for HCN, HN3, HNCO, and related anions were computed, using the minimal basis set of STO's (best‐atom zetas). The differences in the molecular properties of the anion and the acid are discussed, also using the results of a population analysis. By means of unitary transformations the Boys' exclusive orbitals were obtained and an analysis was made of their transferability.Keywords
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