Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10367
Title: Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHO Molecules
Authors: Llanio-Trujillo, J. L. 
Marques, J. M. C. 
Varandas, A. J. C. 
Issue Date: 16-Dec-1999
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 103:50 (1999) 10907-10914
Abstract: Classical trajectory calculations for the unimolecular dissociation of nonrotating H2O, DHO, and MuHO are reported for different distributions of energy among the three vibrational normal modes. The calculations employ a realistic energy-switching potential energy surface for the electronic ground state of the water molecule. It is found that the unimolecular decay rates vary with the vibrational mode of the water molecule that is initially excited. Mode-selectivity has also been observed for DHO and MuHO, with the results being rationalized from inspection of the eigenvectors of the corresponding excited normal mode.
URI: http://hdl.handle.net/10316/10367
ISSN: 1089-5639
DOI: 10.1021/jp992461g
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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