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Theoretical calculations of deformation densities in some transition metal complexes

Theoretical calculations of deformation densities in some transition metal complexes Theoretical deformation densities for Ni(CH3)2, MnO4- and CoO610- have been calculated by ab initio Hartree-Fock and configuration interaction methods. Peaks similar to those found in diffraction experiments at short distances from the transition metal atoms are observed. They can be interpreted in terms of the specific electronic occupations of the d orbitals. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

Theoretical calculations of deformation densities in some transition metal complexes

Theoretical calculations of deformation densities in some transition metal complexes


Abstract

Theoretical deformation densities for Ni(CH3)2, MnO4- and CoO610- have been calculated by ab initio Hartree-Fock and configuration interaction methods. Peaks similar to those found in diffraction experiments at short distances from the transition metal atoms are observed. They can be interpreted in terms of the specific electronic occupations of the d orbitals.

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Publisher
International Union of Crystallography
Copyright
Copyright (c) 1976 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739476000843
Publisher site
See Article on Publisher Site

Abstract

Theoretical deformation densities for Ni(CH3)2, MnO4- and CoO610- have been calculated by ab initio Hartree-Fock and configuration interaction methods. Peaks similar to those found in diffraction experiments at short distances from the transition metal atoms are observed. They can be interpreted in terms of the specific electronic occupations of the d orbitals.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General CrystallographyInternational Union of Crystallography

Published: May 1, 1976

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