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

J.W. Bats, D. Feil

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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 languageUndefined
Pages (from-to)175-181
JournalChemical physics
Volume22
Issue number2
DOIs
Publication statusPublished - 1977
Externally publishedYes

Keywords

  • IR-68381

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