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Collinear classical dynamics on a chemically accurate H+H2 potential energy surface

✍ Scribed by Howard, Robert E.; Yates, Albert C.; Lester, William A.

Book ID
121234055
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
858 KB
Volume
66
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Classical dynamics calculations for the
Classical dynamics calculations for the F+H2β†’HF+H reaction on two recent potential energy surfaces
✍ F.J. Aoiz; L. Ban˜ares; V.J. Herrero; V. SaΒ΄ez RaΒ΄banos πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 936 KB

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

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✍ James S. Wright; Richard J. Williams; Robert E. Wyatt πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 779 KB

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