Title: Ground state structure of CuO2: a CASPT2 study
Authors: Hasegawa, JY ×
Pierloot, Kristine
Roos, BO #
Issue Date: Jan-2001
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:335 issue:5-6 pages:503-509
Abstract: The ground state structure of CuO2, which has been discussed extensively in the literature, has been determined using a multiconfigurational SCF method and second-order perturbation theory. In the gas phase, it has been found to have a side-on C-2v structure. However, when introducing effects of a surrounding matrix, the ground state changes to an end-on C-s structure, with an energy 1.2 kcal/mol lower than the side-on structure. Computed harmonic frequencies are in agreement with experiment. MRSDCI calculations have also been performed and they confirm the results obtained at the second-order perturbation theory level. Previous density functional theory studies have failed to predict a correct ground state structure. (C) 2001 Elsevier Science B.V. All rights reserved.
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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