Ab initio molecular dynamics study of the reaction between Th(+) and H(2)O.
The gas phase reaction of Th(+) with H(2)O to produce HThO(+) + H and ThO(+) + H(2) was 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 H(2) elimination channel to 20% for the H atomic elimination channel in qualitative agreement with the observed ratio of 65% to 35%.
Zhou
Jia
J
Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA.
Schlegel
H Bernhard
HB
D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013910:Thorium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D014867:Water; D013910:Thorium