The moderately exotherrnic ion-molecule reaction O+ t Hz and its isotopic variants have been the subject of several dynamical studies in our group. In this work we report an extensive quasiclassical trajectory study on the dynamics of this system at different initial relative energies considering a
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J)
β Scribed by Ju-Beom Song; Eric A. Gislason
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 1000 KB
- Volume
- 202
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Classical trajectory c~cu~ations on fi + H&3 reactions have been carried out. At few collision ener$es the reaction cross section decreases for smnU j. reaching 3 minimum at j = 4, then increases as j increases. It isdso shown rbat rhe isotopic branching ratio is fairly sensitive xo reagent rotation
The doublet potential energy surface related to the reaction between PH + and H 2 O is investigated at the B3LYP/6-311G(d), CCSD(T)/6-311+G(2df,2pd) (single-point), MP2/6-311+G(2d,p), and G3B3 levels. A total of four products are generated via two entrances and H 2 O molecule can be attacked by eith
A SCF CI smdy of LtH2 mcludmg up IO SO0 determinants is reported. We find no evidence for the stabilization of such a molecule. confirming prex~ous throrcrical results and casung doubr on proposed rxprrrmenral evidence for its mistcnce. Net charge trnnsfcr rrom the hydrogens to Li IS evident along t
## Abstract A quasiβclassical trajectory study of the title reaction is reported using a global, double, manyβbody expansion potential energy surface for HSO~2~. Calculations are presented for specific translational energies and rovibrational states of the reactants, showing that formations of H +