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A discussion of the calculation of forces in the one-dimensional finite difference model of Hashmi and Thompson[1]

✍ Scribed by Raymond L. Woodward; John P. Lambert

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
273 KB
Volume
23
Category
Article
ISSN
0020-7403

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A semiclassical method is used to treat proton tunneling in a planar model of malonaldehyde. Classical trajectories were calculated on a realistic potential-energy surface and WKB tunneling probabilities were calculated at turning points on the barrier separating the two equivalent potential wells.