期刊
CHEMICAL PHYSICS LETTERS
卷 335, 期 5-6, 页码 503-509出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)00091-4
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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.
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