ACOME ' ARISONOFTHETHEORETICALANDEXPERIMENTALELECTRON DENSITY DISTRIBIjTION IN THE CYANIDE AND THIOCYANATE GROUP

EJectron density distriiutions, derived from ap initio molecular wavefunttions, have been calculated for CNand SCNions. From these dynamic densities were calculated assuming-rigid body thermal. vibrations of the molecules. Comparison with the difference density in NaCN + 2&O, NaSCN and N&SCW, 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 distriitition in the thiocyanate ion than the Hartree-Fock-Slater method.