Transition State Resonances in the Reaction Cl + H 2 → HCl + H
✍ Scribed by Srinivasan, Jay; Allison, Thomas C.; Schwenke, David W.; Truhlar, Donald G.
- Book ID
- 121213023
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 283 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
The H + HCI potential surfaces for both reaction LhJnnel.S are calculated by a modlied dlatormcs-m-molecules method mcludmg three-center molecular Integrals Usmg the same adjustable parameters as for the FH2 system, we obtam barner heights of 5.2 kcal/mole (abstractlon) and J 4.2 kcal/moIe (exchange
The possibility of reactive scattering resonances in collinear (H-, H2) collisions is examined by computing the transition state spectra obtained by Fourier transforming temporal autocorrelation functions for wavepackets placed initially in the transition state region of the ab initio potential ener
The hyperspherical method has been used to perform a close coupling calculation on the HtHCl+H2tCI reaction. Partial reaction probabilities and integral and differential cross sections have been computed for energies ranging from threshold up to I eV.