Abstract
The reaction between the entire sequence of second-row transition-metal atoms and water has been studied using methods including electron correlation of all valence electrons. Three regions of the potential surface were investigated, the molecular complexes, the O-H insertion products and the transition states for the oxidative addition reaction. The results are compared to previous studies on the C-H insertion reaction in methane and the N-H insertion reaction in ammonia. The molecular complexes are found to be weaker bound than the corresponding ammonia adducts.
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