Abstract
The effect of reactant rotational energy on the dynamics of the light-atom-transfer reaction Cl + HCl(υ = 0, j) → ClH + Cl has been investigated on an extended London-Eyring-Polanyi-Sato (LEPS) potential-energy surface using the centrifugal-sudden distorted-wave (CSDW) method, together with quasiclassical trajectory (QCT) computations. CSDW cross-sections have been calculated at total energies of Etotal = 0.40 and 0.50 eV, whilst QCT cross-sections were computed at Etotal = 0.50, 0.60, 0.70 and 1.183 eV. In all cases we find that reactant rotational energy is very effective in promoting the reaction, and that the products are formed in highly excited rotational states. The properties of individual trajectories during the course of the reaction have been studied, in order to gain insight into the dynamics of the reaction. For rotationally excited reactants at Etotal = 0.70 and 1.183 eV, trajectories undergoing a 'figure-of-eight' motion from an important part of the reaction mechanism.
| Original language | English |
|---|---|
| Pages (from-to) | 387-403 |
| Number of pages | 17 |
| Journal | Faraday Discussions of the Chemical Society |
| Volume | 84 |
| DOIs | |
| Publication status | Published - 1987 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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Dynamics of heavy + light-heavy atom transfer reactions : The reaction Cl + HCl → ClH + Cl. / Amaee, B.; Connor, J. N L; Whitehead, J. C.; Jakubetz, W.; Schatz, George C.
In: Faraday Discussions of the Chemical Society, Vol. 84, 1987, p. 387-403.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Dynamics of heavy + light-heavy atom transfer reactions
T2 - The reaction Cl + HCl → ClH + Cl
AU - Amaee, B.
AU - Connor, J. N L
AU - Whitehead, J. C.
AU - Jakubetz, W.
AU - Schatz, George C
PY - 1987
Y1 - 1987
N2 - The effect of reactant rotational energy on the dynamics of the light-atom-transfer reaction Cl + HCl(υ = 0, j) → ClH + Cl has been investigated on an extended London-Eyring-Polanyi-Sato (LEPS) potential-energy surface using the centrifugal-sudden distorted-wave (CSDW) method, together with quasiclassical trajectory (QCT) computations. CSDW cross-sections have been calculated at total energies of Etotal = 0.40 and 0.50 eV, whilst QCT cross-sections were computed at Etotal = 0.50, 0.60, 0.70 and 1.183 eV. In all cases we find that reactant rotational energy is very effective in promoting the reaction, and that the products are formed in highly excited rotational states. The properties of individual trajectories during the course of the reaction have been studied, in order to gain insight into the dynamics of the reaction. For rotationally excited reactants at Etotal = 0.70 and 1.183 eV, trajectories undergoing a 'figure-of-eight' motion from an important part of the reaction mechanism.
AB - The effect of reactant rotational energy on the dynamics of the light-atom-transfer reaction Cl + HCl(υ = 0, j) → ClH + Cl has been investigated on an extended London-Eyring-Polanyi-Sato (LEPS) potential-energy surface using the centrifugal-sudden distorted-wave (CSDW) method, together with quasiclassical trajectory (QCT) computations. CSDW cross-sections have been calculated at total energies of Etotal = 0.40 and 0.50 eV, whilst QCT cross-sections were computed at Etotal = 0.50, 0.60, 0.70 and 1.183 eV. In all cases we find that reactant rotational energy is very effective in promoting the reaction, and that the products are formed in highly excited rotational states. The properties of individual trajectories during the course of the reaction have been studied, in order to gain insight into the dynamics of the reaction. For rotationally excited reactants at Etotal = 0.70 and 1.183 eV, trajectories undergoing a 'figure-of-eight' motion from an important part of the reaction mechanism.
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U2 - 10.1039/DC9878400387
DO - 10.1039/DC9878400387
M3 - Article
VL - 84
SP - 387
EP - 403
JO - Faraday Discussions
JF - Faraday Discussions
SN - 1364-5498
ER -