Ab Initio Simulation of Molecular Beam Experiments for the F + H 2 → HF + H Reaction
✍ Scribed by Aoiz, F. J.; Bañares, L.; Martínez-Haya, B.; Castillo, J. F.; Manolopoulos, D. E.; Stark, K.; Werner, H.-J.
- Book ID
- 127192323
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 378 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found
A new potential surface for the collinear F+Hz reaction, generated using a combination of rotated Morse curves and an MRD-CI electronic structure calculation, gave a barrier height of 3.99 kcaI/mol. Quasiclassical (forward) trajectory calculations show product vibrational distributions with the same
A sudden IransiIion state theory IS used LO show that Ihe recenl ab initio computarlons or Fnsch. Bmhley and Schaerer or the saddle poim properries of the FH 2 system are compatible uilh thermal rale and molecular beam expcrimcnw