Quasi-classical trajectory (QCT) method is used to calculate the stereodynamics of the reactions H + LiH (v = 0, j = 0) ? H 2 + Li and its isotopic variants based on the ground electronic state potential energy surface (PES) reported by Prudente et al. [14]. The reactive probabilities of the title r
Application of the sixth-order symplectic integration to the chemical stereodynamics for the reactions Li + H(D)F (v = 0, j = 0) → LiF + H(D)
✍ Scribed by Ming-Hu Yuan; Guo-Jun Zhao
- Book ID
- 108286012
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 432 KB
- Volume
- 916
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
In the present paper, the variational transition-state theory (VTST) method has been used to carry out the dynamical calculations for the D À + H 2 ? HD + H À reaction and the H À + D 2 ? HD + D À reaction, respectively. The investigation of the variation of the potential energy curves and the bond
Theoretical studies of the dynamics of the reaction F + DCl(v = 0, j = 0) ? DF + Cl are performed with quasi-classical trajectory (QCT) method on a recently computed 1 2 A 0 ground-state surface reported by Deskevich et al. [33]. The calculated QCT reaction probabilities for total angular momentum J