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https://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: | https://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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File | Description | Size | Format | |
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Approximate Quantum Mechanical Cross Sections.pdf | 69.02 kB | Adobe PDF | View/Open |
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