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
Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H2
β Scribed by Nick J. Clarke; Maurizio Sironi; Mario Raimondi; Sanjay Kumar; Franco A. Gianturco; Erasmo Buonomo; David L. Cooper
- Book ID
- 108430707
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 839 KB
- Volume
- 233
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
LiH + H exchange reaction energy surfaces to good accuracy along the reaction paths. Here a simple analytical function for the energy surfaces of collinear
State-resolved integral and differential cross sections have been calculated for the F+ H2 ( v= 0 ) +HF+ H reaction by using the method of quasiclassical trajectories (QCT). The trajectories were run on the two latest versions (SSEC and 6SEC) of a partly ab initio potential energy surface. Dynamical
Ck~sical trajectory cakuk~tions for the collinea\_r H+H2 exchange reaction weie performed QSiIIg the same poten-. ## I&J merg surface pretiou+ly adopted for exact quantum mechanical calculationr Reactions of bath sound state amjv-ibrationdy excited aate reagent were wwidered, over a relative kine