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The use of optimized tunneling paths within a model based on classical trajectories

✍ Scribed by Enric Bosch; Miquel Moreno; José M. Lluch

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
368 KB
Volume
196
Category
Article
ISSN
0009-2614

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✦ Synopsis

A semi-classical tunneling methodology combined with the use of classical trajectories is adopted in order to evaluate the tunneling splittings for bi-dirnensional surfaces of malonaldehyde and hydrogenoxalate anion proton transfer reactions. It is shown that the optimization of the tunneling path may lead to an important improvement of the results while representing a negligible increment of computation time as compared with the use of straight-line tunneling paths.

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