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Semiclassical Calculations of Tunneling Splitting in Tropolone

โœ Scribed by Guo, Yin; Sewell, Thomas D.; Thompson, Donald L.

Book ID
125982177
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
98 KB
Volume
102
Category
Article
ISSN
1089-5639

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A full-dimensional semiclassical calcula
A full-dimensional semiclassical calculation of vibrational mode selectivity in the tunneling splitting in a planar model of malonaldehyde
โœ Yin Guo; Thomas D. Sewell; Donald L. Thompson ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 501 KB

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.