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.
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Bonaccorsi et al. (1968) studied this question.
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