Title: 3p-3d intershell correlation-effects in transition-metal ions
Authors: Pierloot, Kristine ×
Tsokos, E
Roos, BO #
Issue Date: Jan-1993
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:214 issue:6 pages:583-590
Abstract: The effect of 3p correlation on the relative term energies in the (3d)n configurations of first-row transition metal ions has been studied using CASSCF and multireference perturbation theory. It is shown that (3p)2-->(3d)2 excitations contribute a significant part to the relative energies. Out of a total correlation contribution of -1.61 eV to the (3d)8(3F-->1S) excitation energy in Ni2+, -1.08 eV originates from the inter-shell double excitations. The corresponding numbers in Ti2+ are -1.16 and -0.37 eV, respectively. Similar but smaller effects are found for the neutral atoms.
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

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science