A time-dependent quantum dynamics calculation is reported for the O(nD)+ H 2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester
A three-dimensional quantum mechanical study of the reaction O + O3 → 2O2 employing a six-dimensional potential energy surface
✍ Scribed by H. Szichman; A.J.C. Varandas; M. Baer
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 353 KB
- Volume
- 231
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We present a three-dimensional quantum mechanical study of the atmospheric highly exothermic reaction 0+0,+20, employing an accurate six-dimensional potential energy surface. The calculated reactive cross-sections are compared with crosssections obtained from a quasi-classical-trajectory calculation. A good Iit is obtained.
📜 SIMILAR VOLUMES
A quasxlassical traJectory study of the thcrmoneutral isotopic o\ygcn exchange reaction was made usmg a recently rcported potentnl cncrgy surface for the ground state of ozone. The calcubtcd macroscopic rPlc constsnls show an Improvcmcnt over the previous quasiclassical results when compared Hilth t
## 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