The electron density distribution in CN−, LiCN and LiNC. The use of minimal and extended basis set SCF calculations

J.W. Bats, D. Feil

    Research output: Contribution to journalArticleAcademic

    5 Citations (Scopus)

    Abstract

    Electron density maps are reported for the CN−ion and the LiCN and LiNC molecules, calculated from molecular wave-functions near the Hartree-Fock limit. The electron density distribution derived from CNDO/ 2 wavefunctions does not resemble the ab initio results. The ultimate ability of a minimal basis set to represent the electron density near the Hartree-Fock limit, has been tested. The requirement of N-representability of the trial electron density has been satisfied. It is found that the molecular valence density cannot be reproduced to a satisfactory extent by a minimal set of Slater orbitals, even when the exponents of the basis orbitals are optimized.
    Original languageEnglish
    Pages (from-to)79-84
    JournalChemical physics
    Volume26
    Issue number1
    DOIs
    Publication statusPublished - 1977

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