Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/81206
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN) |
Autor: | Solimannejad, Mohammad; Alkorta, Ibon CSIC ORCID | Fecha de publicación: | 2007 | Editor: | Elsevier | Citación: | Chemical Physics Letters 439: 284- 287 (2007) | Resumen: | MP2/aug-cc-pVTZ calculations are used to analyze the interaction between hydrogen molecule and rare gas containing compounds HRgX (Rg = Ar, Kr and X = F, Cl, CN). One T-shape C2v minima are located on the potential energy surface of each complex. Binding energies of the complexes corrected with BSSE are in the range of 1.3-2.9 kJ/mol at the MP2/aug-cc-pVTZ computational level, being the H2⋯HArF the most strongly bound and H2⋯HKrCN the least. Blue shift of H-Rg stretching frequencies within each subunit caused by complexation is predicted in the range of 30-200 cm-1. The atoms in molecules (AIM) theory was applied in order to analyze the physical nature of the stabilization of these complexes. © 2007 Elsevier B.V. All rights reserved. | URI: | http://hdl.handle.net/10261/81206 | DOI: | 10.1016/j.cplett.2007.03.106 | Identificadores: | doi: 10.1016/j.cplett.2007.03.106 issn: 0009-2614 |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
15
checked on 26-abr-2024
WEB OF SCIENCETM
Citations
14
checked on 29-feb-2024
Page view(s)
324
checked on 02-may-2024
Download(s)
104
checked on 02-may-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.