Integral and differential state-resolved cross sections have been calculated by the method of quasiclassical trajectories for the H t D,+HD+D reaction in the range of initial conditions of interest to recent experiments. When possible, the results are compared to exact quantum-mechanical calculation
Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O (1D) + H2(v = 0, j = 0 ) → OH + H
✍ Scribed by TIANYUN CHEN; NINGJIU ZHAO; WEIPING ZHANG; DONGJUN WANG; XINQIANG WANG
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 2011
- Tongue
- English
- Weight
- 453 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0253-4134
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Quasiclassical trajectory (QCT) calculations have been performed to study the stereodynamics of the reaction C( 3 P) + OH(X 2 P) ? CO(X 1 R + ) + H( 2 S) using a recent ab initio potential energy surface on the ground electronic state X 2 A 0 of COH. The cross section and reaction probability are ca
Differentialandtotal state-to-state~sssectionsfoortheD+H,(u=O,j=O-3)~HD(u',j')+Hreactioninthe0.35-1.10eV collision energy range, have been calculated on the UTH surface using the QCT method. The results are commented on and compared to recent quantum mechanical calculations and to experimental measu