EFFECT OF D-ORBITAL OCCUPATION ON THE COORDINATION GEOMETRY OF METAL HYDRATES - FULL-GRADIENT ABINITIO CALCULATIONS ON METAL-ION MONOHYDRATES uri icon

abstract

  • Hartree-Fock-Roothaan self-consistent-field calculations were performed on monohydrates of the metal ions Li+, Na+, K+, Ca2+, Sc3+, Ti2+, Cr2+, Co+, and Ni2+ and the neutral Fe0. Optimal geometries were calculated with the requirement that Cs symmetry be maintained. From these calculations the effect of the electronic interaction on the metal-water coordination geometry was isolated from bulk effects and its strength estimated. Potential energy curves were calculated for the metal ion versus the angle W (the wag angle). The potential energy curve for this wagging motion was found to be shallow, and in all cases except Fe0 the planar, C2v, geometry (W = 0) was found to have the lowest energy. The potential curve depended strongly on the charge of the ion and weakly on the d-orbital occupation of the transition metals. 1988, American Chemical Society. All rights reserved.

published proceedings

  • INORGANIC CHEMISTRY

author list (cited authors)

  • DAVY, R. D., & HALL, M. B.

citation count

  • 15

complete list of authors

  • DAVY, RD||HALL, MB

publication date

  • April 1988