Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10715
Title: Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold
Authors: Mil'nikov, Gennady V. 
Varandas, António J. C. 
Issue Date: 1999
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics. 1 (1999) 1071-1079
Abstract: Classical canonical perturbation theory is applied in the vicinity of the saddle point for a chemical reaction. This is done by applying successive canonical transformations in the scope of the Gustavson–Birkhoff approach. It is shown that the calculated approximate classical integrals of motion can be used to describe classically forbidden tunnelling processes. They are also organically embedded into a hopping method to incorporate tunnelling effects into classical trajectory simulations of chemical reactions. The applicability of the proposed scheme is demonstrated for the collinear H+H2 exchange reaction using the double many-body expansion potential energy surface.
URI: http://hdl.handle.net/10316/10715
ISSN: 1463-9076
DOI: 10.1039/a808551j
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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