Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/114244
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Wave packet and statistical quantum calculations for the He + NeH+ ¿ HeH+ + Ne reaction on the ground electronic state |
Autor: | Koner, Debasish; Barrios, Lizandra CSIC; González-Lezana, Tomás CSIC ORCID ; Panda, Aditya N. | Palabras clave: | Excited state reaction dynamics Angular momentum Collision induced chemical reactions Helium reactions Chemical reaction cross sections |
Fecha de publicación: | 17-sep-2014 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 141: 114302 (2014) | Resumen: | © 2014 AIP Publishing LLC. A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH+ (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile. | Descripción: | 11 pags.; 9 figs.; 1 tab. | Versión del editor: | http://dx.doi.org/10.1063/1.4895567 | URI: | http://hdl.handle.net/10261/114244 | DOI: | 10.1063/1.4895567 | Identificadores: | doi: 10.1063/1.4895567 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Wave.pdf | 937,41 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
17
checked on 31-mar-2024
WEB OF SCIENCETM
Citations
17
checked on 27-feb-2024
Page view(s)
259
checked on 18-abr-2024
Download(s)
305
checked on 18-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.