SCF Minimal Basis Set Calculations and Exclusive Orbitals for CNminus;, HCN, N3minus;, HN3, NCOminus;, and HNCO

摘要

The groundhyphen;state SCF wavefunctions for HCN, HN3, HNCO, and related anions were computed, using the minimal basis set of STO's (besthyphen;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.