Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10322
Title: Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface
Authors: Szichman, H. 
Baer, M. 
Varandas, A. J. C. 
Issue Date: 20-Nov-1997
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 101:47 (1997) 8817-8821
Abstract: We present a quantum mechanical, three-dimensional, infinite-orden-sudden-approximation study of the H + O3 atmospheric reaction using a recently reported double many-body expansion potential energy surface for ground-state HO3. The results are compared with existing experimental data and previously reported quasiclassical trajectory calculations which employed the same interaction potential. Agreement with the recommended experimental data is moderate, but encouraging when compared with the data of Clyne and Monkhouse, which extends over the range of temperatures 300 ≤ T/K ≤ 650, and with the recent measurement of Greenblatt and Wiesenfeld for T = 300 K. In comparison with the classical trajectory results, the agreement is also moderate, the differences being attributed to both methodological approximations in the quantum formalism and the problem of zero-point energy leakage in classical dynamics.
URI: http://hdl.handle.net/10316/10322
ISSN: 1089-5639
DOI: 10.1021/jp9717608
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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