Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study
|Published in||Journal of Molecular Structure (Theochem). 1988, vol. 166, no. 11, p. 247-252|
|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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|Research group||Groupe Weber|
|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. https://archive-ouverte.unige.ch/unige:3076|