Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5046
Title: Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
Authors: Varandas, A. J. C. 
Issue Date: 2007
Citation: Chemical Physics Letters. 439:4-6 (2007) 386-392
Abstract: By expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational-rotational energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of zero-point energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D2 reactions.
URI: http://hdl.handle.net/10316/5046
DOI: 10.1016/j.cplett.2007.03.090
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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