Reactivity of Sc+(D-3,D-1) and V+(D-5,F-3): Reaction of Sc+ and V+ with water

The study of the reaction of water with the early first-row transition meta l ions has been completed in this work, in both high- and low-spin states. In agreement with experimental observations, the only exothermic products a re the low-lying states MO+ + H-2; formation of other endothermic products is also examine. An in-depth analysis of the reaction paths leading to each of the observed products is given, including various minima and several im portant transition states. All results have been compared with existing exp erimental data and our earlier work covering the Ti+ + H2O reaction in orde r to observe existent trends for the early first-row transition metal ions.