Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10716
DC Field | Value | Language |
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dc.contributor.author | Marques, J. M. C. | - |
dc.contributor.author | Voronin, A. I. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-07-17T08:12:28Z | - |
dc.date.available | 2009-07-17T08:12:28Z | - |
dc.date.issued | 1999 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics. 1 (1999) 2657-2665 | en_US |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10716 | - |
dc.description.abstract | Trajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A comparison with previous results for Li+Li2 (X1g+) (J. Phys. Chem. A, 1998, 102, 6057) is presented. The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for the whole range of energies in the three systems. | en_US |
dc.description.sponsorship | Fundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.rights | openAccess | eng |
dc.title | Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+) and Li+Na2(X1g+) dissociation reactions | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1039/a901669d | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
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 |
Files in This Item:
File | Description | Size | Format | |
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Comparative trajectory surface hopping study.pdf | 213.66 kB | Adobe PDF | View/Open |
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