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Scientific article
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Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study

Published inJournal of molecular structure. Theochem, vol. 166, no. 11, p. 247-252
Publication date1988
Abstract

Using a large, polarized basis set, SCF and MP4 calculations of the previous termstructure and binding energy of the coppernext term(I) - carbon monoxide complex have been calculated. Both carbonyl (Cu+-CO) and isocarbonyl (Cu+-OC) coordination modes have been found to correspond to minima on the potential previous termenergynext term profiles, the Cu+-CO species being more stable at the MP4 level by 15.7 kcal/mol. A decomposition of the interaction previous termenergiesnext term according to the procedure suggested by Morokuma allows to conclude that Cu+-CO is a typical polarization complex, whereas Cu+-OC has a predominant electrostatic character.

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Citation (ISO format)
MORGANTINI, Pierre-Yves, WEBER, Jacques. Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study. In: Journal of molecular structure. Theochem, 1988, vol. 166, n° 11, p. 247–252. doi: 10.1016/0166-1280(88)80444-5
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ISSN of the journal0166-1280
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