title: Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase.
abstract: Density functional theory calculations were performed to study the gas-phase reaction of Th(+) and Th(2+) with water. An in-depth analysis of the reaction pathways leading to different reaction products is presented. The obtained results are compared to experimental data and to the previously studied reactions of U cations with water.
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Gloria
authors.initials: G
authors.lastname: Mazzone
authors.forename: Maria Del Carmen
authors.initials: Mdel C
authors.lastname: Michelini
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.forename: Emilia
authors.initials: E
authors.lastname: Sicilia