A comparison of the theoretical and experimental electron density distribution in the cyanide and thiocyanate group

J.W. Bats, D. Feil

    Research output: Contribution to journalArticleAcademic

    7 Citations (Scopus)

    Abstract

    Electron density distributions, derived from ab initio molecular wavefunctions, have been calculated for CN− and SCN− ions. From these dynamic densities were calculated assuming rigid body thermal vibrations of the molecules. Comparison with the difference density in NaCN - 2H2O, NaSCN and NH4SCN, observed by X-ray diffraction, is fair. Remaining differences between theory and experiment are discussed. The Hartree-Fock method gives a better correspondence with the observed electron density distribution in the thiocyanate ion than the Hartree-Fock-Slater method.
    Original languageEnglish
    Pages (from-to)175-181
    JournalChemical physics
    Volume22
    Issue number2
    DOIs
    Publication statusPublished - 1977

    Fingerprint

    Dive into the research topics of 'A comparison of the theoretical and experimental electron density distribution in the cyanide and thiocyanate group'. Together they form a unique fingerprint.

    Cite this