Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10419
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Marques, J. M. C. | - |
dc.contributor.author | Voronin, A. I. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-29T13:08:49Z | - |
dc.date.available | 2009-06-29T13:08:49Z | - |
dc.date.issued | 2002-04-18 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 106:15 (2002) 3673-3680 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10419 | - |
dc.description.abstract | Self-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ Etr ≤ 100 kcal mol-1 keeping the internal state of Li2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied by running additional sets of trajectories for Etr = 25 kcal mol-1 with (v = 10, j = 10) and (v = 20, j = 10). All dissociative cross sections have been calculated using realistic double many-body expansion potential energy surfaces. The importance of nonadiabatic effects is investigated. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp0144395 | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
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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Li + Li2 Dissociation Reaction Using the Self-Consistent Potential.pdf | 157.95 kB | Adobe PDF | View/Open |
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