Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/110963
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Marques, Jorge M. C. | - |
dc.contributor.author | Riganelli, Antonio | - |
dc.contributor.author | Varandas, António J. C. | - |
dc.date.accessioned | 2023-11-29T08:50:19Z | - |
dc.date.available | 2023-11-29T08:50:19Z | - |
dc.date.issued | 2003 | - |
dc.identifier.issn | 0100-4042 | pt |
dc.identifier.uri | https://hdl.handle.net/10316/110963 | - |
dc.description.abstract | The general methodology of classical trajectories as applied to elementary chemical reactions of the A+BC type is presented. The goal is to elucidate students about the main theoretical features and potentialities in applying this versatile method to calculate the dynamical properties of reactive systems. Only the methodology for two-dimensional (2D) case is described, from which the general theory for 3D follows straightforwardly. The adopted point of view is, as much as possible, that of allowing a direct translation of the concepts into a working program. An application to the reaction O(1D)+H2→O+OH with relevance in atmospheric chemistry is also presented. The FORTRAN codes used are available through the web page www.qqesc.qui.uc.pt. | pt |
dc.language.iso | por | pt |
dc.publisher | Sociedade Brasileira de Quimica | pt |
dc.relation | FCT | pt |
dc.rights | openAccess | pt |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | pt |
dc.subject | classical trajectories | pt |
dc.subject | Monte Carlo sampling | pt |
dc.subject | cross sections | pt |
dc.title | O método das trajectórias clássicas: colisões coplanares do tipo A+BC | pt |
dc.title.alternative | Classical trajectory method: A+BC coplanar collisions | pt |
dc.type | article | - |
degois.publication.firstPage | 769 | pt |
degois.publication.lastPage | 778 | pt |
degois.publication.issue | 5 | pt |
degois.publication.title | Quimica Nova | pt |
dc.peerreviewed | yes | pt |
dc.identifier.doi | 10.1590/S0100-40422003000500024 | pt |
degois.publication.volume | 26 | pt |
dc.date.embargo | 2003-01-01 | * |
uc.date.periodoEmbargo | 0 | pt |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | pt | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | Com Texto completo | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8124-3156 | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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Classical-trajectory-method-ABC-coplanar-collisionsQuimica-Nova.pdf | 830.87 kB | Adobe PDF | View/Open |
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This item is licensed under a Creative Commons License