4.7 Article

Improved algorithm for corner-cutting tunneling calculations

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 114, Issue 4, Pages 1491-1496

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.1329893

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We present an improved version of the large-curvature tunneling method that more accurately treats the anharmonic potentials encountered along low-energy corner-cutting tunneling paths. The method is illustrated by applications to the reaction CH3 + H-2 --> CH4 + H and to the double proton transfer in formamidine hydrate. (C) 2001 American Institute of Physics.

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