Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10357
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Voronin, A. I. | - |
dc.contributor.author | Marques, J. M. C. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-25T13:06:46Z | - |
dc.date.available | 2009-06-25T13:06:46Z | - |
dc.date.issued | 1998-07-23 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 102:30 (1998) 6057-6062 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10357 | - |
dc.description.abstract | Trajectory surface hopping calculations are reported for the Li + Li2(X1Σg+) dissociation reaction over the range of translational energies 13 ≤ Etr/kcal mol-1 ≤ 80. Both potential energy surfaces for ground doublet Li3, which have been modeled from the double many-body expansion method (DMBE III), have been employed in the dynamics calculations. For the initial internal state (v = 0, j = 10), the behavior of the dissociative cross sections as a function of translational energy shows that nonadiabatic effects are important over the whole range of energies studied. Concerning the role of initial vibration, it has been found that, for Etr = 25 kcal mol-1 and j = 10, the adiabatic dissociative cross sections are enhanced as v increases from 0 to 20, while the nonadiabatic ones just slightly increase with the vibrational quantum number. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation Reaction | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp9805860 | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
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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Trajectory Surface Hopping Study of the Li + Li2.pdf | 132.1 kB | Adobe PDF | View/Open |
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