Title: Theoretical analysis of the spin density of CrF6(3-) in K2NaCrF6
Authors: Pierloot, Kristine ×
Vanquickenborne, LG
Johansen, H #
Issue Date: Jan-1992
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:193 issue:4 pages:231-235
Abstract: The spin-density distribution of the ground state of CrF63- in K2NaCrF6 has been investigated, using the coupled pair functional method in a Gaussian basis set of atomic natural orbitals. Calculations correlating up to 33 electrons have been performed. The computed spin densities are compared with experimental results derived from polarized neutron diffraction data and with previous spin-unrestricted calculations, performed with the unrestricted Hartree-Fock and discrete variational-CHI-alpha-method.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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