Ab Initio Molecular Dynamics Study of the Reaction between Th橷 H2Oâ€.

The gas phase reaction of Th숫 H2O to produce HThO H and ThO H2was investigated using density functional theory and coupled cluster methods. RRKM calculations of the branching ratio favor the H atomic elimination channel in disagreement with experiment. Ab initio classical trajectory calculations were carried out to obtain a better model of the molecular dynamics. The molecular dynamics simulations yield a branching ratio of ca. 80% for the H2elimination channel to 20% for the H atomic elimination channel in qualitative agreement with the observed ratio of 65% to 35%. [ABSTRACT FROM AUTHOR]