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 language | English |
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Pages (from-to) | 175-181 |
Journal | Chemical physics |
Volume | 22 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1977 |