u= I,2 and 3) reported by Neumark et al. (
The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinity
β Scribed by Schwenke, David W.; Steckler, Rozeanne; Brown, Franklin B.; Truhlar, Donald G.
- Book ID
- 115461775
- Publisher
- American Institute of Physics
- Year
- 1986
- Tongue
- English
- Weight
- 656 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.449929
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π SIMILAR VOLUMES
A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published SSEC surface is presented. The new surface was obtained using accurate threedimensional quantum mechanical scattering calculations to test the effects of various modifications of the SSEC surfac
Sensitivities for the transition probability of the F + H 2 (o = 0, j = 0) ~ aF (v') -I-H reaction are calculated for total angular momentum J = 0 to determine how the T5A potential energy surface (PES) can be modified to correct its theoretical product vibrational branching ratio. Several modificat
mass velocity flux contour maps are calculated from quasiclassical trajectory results for the F + H2 reaction at a relative translation energy of 3.0 kcal/mol. Results using a modified LEPS surface (T. Takayanagi and S. Sato, Chem. Phys. Letters 144 ( 1988) 191) and the number five surface of Mucker