Improved algorithm for corner-cutting tunneling calculations

Citation
A. Fernandez-ramos et Dg. Truhlar, Improved algorithm for corner-cutting tunneling calculations, J CHEM PHYS, 114(4), 2001, pp. 1491-1496
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
114
Issue
4
Year of publication
2001
Pages
1491 - 1496
Database
ISI
SICI code
0021-9606(20010122)114:4<1491:IAFCTC>2.0.ZU;2-X
Abstract
We present an improved version of the large-curvature tunneling method that more accurately treats the anharmonic potentials encountered along low-ene rgy corner-cutting tunneling paths. The method is illustrated by applicatio ns to the reaction CH3 + H-2 --> CH4 + H and to the double proton transfer in formamidine hydrate. (C) 2001 American Institute of Physics.