期刊
CHEMICAL PHYSICS LETTERS
卷 501, 期 1-3, 页码 11-15出版社
ELSEVIER
DOI: 10.1016/j.cplett.2010.10.043
关键词
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资金
- Laboratorio de Visualizacion y Computo Paralelo at Universidad Autonoma Metropolitana-Iztapalapa
- Direccion General de Servicios de Computo Academico (DGSCA) at Universidad Nacional Autonoma de Mexico
- DGAPA-UNAM [PAPIIT-IN203808]
- Instituto de Ciencia y Tecnologia del D.F., Mexico
this work we analyze the effect of a single water molecule on the glyoxal + OH reaction, using quantum chemistry and computational kinetics calculations in a pseudo-second order mechanism, taking into account average atmospheric water concentrations and temperatures. We show that, although the formation of a hydrogen bonded glyoxal-water complex decreases the energy of the transition state barrier, the concentration of this complex is much too small to be relevant, and consequently a reaction rate enhancement by a single-water-molecule catalysis does not occur under tropospheric conditions. (C) 2010 Elsevier B. V. All rights reserved.
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