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 ...
