Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10320
Title: Classical Trajectory Study of Mode Specificity and Rotational Effects in Unimolecular Dissociation of HO2
Authors: Marques, J. M. C. 
Varandas, A. J. C. 
Issue Date: 10-Jul-1997
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 101:28 (1997) 5168-5173
Abstract: Trajectory calculations are presented for the unimolecular dissociation of HO2. The study covers internal energies in the range 58.311 ≤ Etot/kcal mol-1 ≤ 59.432, just above the H + O2 threshold, and Etot = 76.412 kcal mol-1 for which the O + OH channel is also open. The HO2 single-valued double many-body expansion potential energy surface has been employed in all calculations. Due to strong coupling among the vibrational degrees of freedom, mode specificity is shown to play a minor role in the formation of H + O2. Conversely, the increase of initial rotational energy clearly influences the dynamics of the unimolecular dissociation. In particular, energy placed in a specific rotational degree of freedom can dramatically modify the yield of O2 or OH products and corresponding decay rates. The results show the importance of rotational effects in order to correctly describe the unimolecular dissociation of HO2.
URI: http://hdl.handle.net/10316/10320
ISSN: 1089-5639
DOI: 10.1021/jp970960g
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Classical Trajectory Study of Mode Specificity and Rotational Effects.pdf129.03 kBAdobe PDFView/Open
Show full item record

Page view(s) 50

403
checked on Dec 4, 2019

Download(s)

69
checked on Dec 4, 2019

Google ScholarTM

Check

Altmetric

Dimensions


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.