Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10403
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Szichman, H. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-29T09:25:13Z | - |
dc.date.available | 2009-06-29T09:25:13Z | - |
dc.date.issued | 1999-04-01 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 103:13 (1999) 1967-1971 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10403 | - |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approaches | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp984434g | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
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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