title: On the potential catalytic role of electron capture in gas-phase condensation reactions: a theoretical exploratory study of the CH2O2 and CH3ON systems.
abstract: The potential activation by electron capture of H2+CO2 or CO+H2O reactions, leading to HCOOH (formic acid), and of CO+NH3, HCN+H2O and HNC+H2O reactions, leading to HC(O)NH2 (formamide), have been studied theoretically. Ab initio calculations at the DFT, CCSD, CCSD(T) and QCISD(T) levels have been performed with the 6-311G(3df,2p) and 6-311+G(3df,2p) basis sets, whose performances are compared in the evaluation of the negative electron affinities of HCN and HNC. A routine method, CCSD/6-311+G(3df,2p)//B3LYP/6-311G(3df,2p), was then used for a survey of the potential energy surfaces of the above reactions. It has been shown that a promising reaction pathway was found in the catalytic anionic activation of HNC+H2O condensation, at an energy ≤2 eV for the incident electron.
authors.affiliation: Laboratoire de Chimie Théorique, UMR 7616 Université Pierre et Marie Curie and CNRS, Paris, France. chevreau@lct.jussieu.fr
authors.forename: H
authors.initials: H
authors.lastname: Chevreau
authors.forename: F
authors.initials: F
authors.lastname: Gardebien
authors.forename: C
authors.initials: C
authors.lastname: Dézarnaud-Dandine
authors.forename: A
authors.initials: A
authors.lastname: Sevin