Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase.
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.
Mazzone
Gloria
G
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.
Michelini
Maria Del Carmen
Mdel C
Russo
Nino
N
Sicilia
Emilia
E