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Chemical physics letters, v.335 no.5/6, 2001년, pp.503 - 509
Hasegawa, Jun-ya (Chemical Center, Department of Theoretical Chemistry, Lund University, P.O.B. 124, S-22100 Lund, Sweden) , Pierloot, Kristine (Department of Chemistry, University of Leuven, Celestijnenlaan 200 F, B-3001 Leuven, Belgium) , Roos, Björn O (Chemical Center, Department of Theoretical Chemistry, Lund University, P.O.B. 124, S-22100 Lund, Sweden)
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AbstractThe 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 C2v structure. However, when introducing effects...
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