Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10299
Title: Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxy
Authors: Quintales, L. A. M. 
Varandas, A. J. C. 
Alvariño, J. M. 
Issue Date: Jul-1988
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry. 92:15 (1988) 4552-4555
Abstract: Quasi-classical trajectory calculations of the thermal rate coefficient for the title reaction have been carried out over the temperature range 250 5 T 5 2500 K by using two recently reported DMBE potential energy surfaces for the ground state of the hydroperoxyl radical. The results are compared with each other and with experiment. The agreement is god. Our results support previous theoretical calculations by Miller on the Melius-Blint potential energy surface in that nonstatistical ‘recrossing” effects are very important. For the DMBE I1 (DMBE 111) potential energy surface, these nonstatistical corrections are found to increase from a factor of about 1.2 (1.4) at 250 K to about 2.1 (2.5) at 2500 K. However, they are considerably smaller than the nonstatistical corrections reported by Miller (factors of about 2.2 and 3.3 at the above temperatures). Although due, of course, to topographical differences between the DMBE and Melius-Blint potential energy surfaces, such discrepancy stems also from the different definitions used for H02* complex in the simple chemical model 0 + OH e H02* -+ 0 2 + H.
URI: http://hdl.handle.net/10316/10299
DOI: 10.1021/j100326a059
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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