Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10403
Title: Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approaches
Authors: Szichman, H. 
Varandas, A. J. C. 
Issue Date: 1-Apr-1999
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 103:13 (1999) 1967-1971
Abstract: Three-dimensional quantum dynamics computations of cross sections and rate constants for the atmospheric reaction H + O3 → O2 + OH are presented. Using a novel elastic optimum angle adiabatic approach published in a previous paper (Varandas, A. J. C.; Szichman, H. Chem. Phys. Lett. 1998, 295, 113), the calculated cross sections cover the range of translational energies 0.035 ≤ Etr/eV ≤ 0.300. Applications of the new approach using both single-path and multiple-path schemes are reported. The results are compared with available classical trajectory and infinite-order-sudden-approximation results. It may be concluded that the calculations obtained from the single-path model give an improved agreement with respect to the sudden ones when compared with the classical trajectory results. In turn, the quantum elastic optimum angle adiabatic multiple-path results show excellent agreement with the same classical results.
URI: http://hdl.handle.net/10316/10403
ISSN: 1089-5639
DOI: 10.1021/jp984434g
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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