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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical #

Celestino Angeli    Dipartimento di Chimica, Università di Ferrara,Via Borsari 46, 144100 FERRARA

Christian Rolando; Michèle Suard    Département de Chimie, Ecole Normale Supérieure, 24 rue Lhomond, F 75231 PARIS cedex 05

Abstract

The structure of the MCN+ and MNC+ isomers cations are studied at the CAS level using extended Gaussian basis sets: all systems in question can be said to be linear and stable by geometry optimization. The MRPT2 method enables us to evaluate near Moller-Plesset and Epstein-Nesbet energies to less than 0.01 a.u. and to predict binding energies decreasing from scandium but remaining positive even for the copper compounds in spite of the closed-shell ...

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