𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Product state-resolved stereodynamics: quasiclassical study of the reaction O(1D) + HD → OH(OD) (ν′, j′) + D(H)

✍ Scribed by A.J. Alexander; F.J. Aoiz; M. Brouard; J.P. Simons

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
581 KB
Volume
256
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

State-resolved integral and differential cross sections and product energy partitioning have been calculated for the reaction O(JD) + HD(v = 0, j = 0-1) ~ OH(OD) + D(H) by means of quasi-classical trajectory (QCT) calculations at a collision energy of 0.197 eV (19 kJ mol -~ ) using the potential energy surface of Schinke and Lester. The results indicate the dominance of an insertion mechanism producing HOD intermediates and reveal a strong dependence of the differential scattering cross section on the product quantum state. This dependence has been related to the product state-resolved opacity functions and the estimated lifetimes of the reactive collisional trajectories.

📜 SIMILAR VOLUMES

Quasiclassical dynamical study of the re
Quasiclassical dynamical study of the reaction O(1D)+HD(1Σ+)→OD/OH(2Π)+H/D(2S) on a two-valued potential energy surface
✍ Lawrence J. Dunne 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 412 KB

## Quasiclassical trajectory calculations have been carried out for the reaction 0( 'D) +HD( 'Z\* )4OD/OH (%I) +H/D('S) using a two-valued potential energy surface derived by Murrell, Carter, Mills and Guest. The OD/OH branching ratio on this multivalued surface at 300 K is close to 2, and experim

Quantum-mechanical dynamics and quasicla
Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H
✍ Normand C. Blais; Meishan Zhao; Donald G. Truhlar; David W. Schwenke; Donald J. 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 709 KB

The state-to-state cross sections for D t Hz(u= 1, j= 1 )+HD(u'= I, j' =O-13) +H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Result

State-resolved differential cross sectio
State-resolved differential cross sections for the H+D2 (v=0, j) → HD(v′, j′)+D reaction from quasiclassical trajectory calculations
✍ F.J. Aoiz; V.J. Herrero; O. Puentedura; V. Sáez Rábanos 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 567 KB

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