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

Bats, J.W. and Feil, D. (1977) A comparison of the theoretical and experimental electron density distribution in the cyanide and thiocyanate group. Chemical Physics, 22 (2). pp. 175-181. ISSN 0301-0104

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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.
Item Type:	Article
Copyright:	© 1977 Elsevier Science
Link to this item:	http://purl.utwente.nl/publications/68381
Official URL:	http://dx.doi.org/10.1016/0301-0104(77)87001-8
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