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Quantum chemical reaction dynamics on a highly parallel supercomputer

✍ Scribed by Yi-Shuen Mark Wu; Steven A. Cuccaro; Paul G. Hipes; Aron Kuppermann


Publisher
Springer
Year
1991
Tongue
English
Weight
1017 KB
Volume
79
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


The F+H2β†’HF+H reaction: classical and qu
✍ 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