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http://hdl.handle.net/10261/81206
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Solimannejad, Mohammad | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.date.accessioned | 2013-08-30T11:52:54Z | - |
dc.date.available | 2013-08-30T11:52:54Z | - |
dc.date.issued | 2007 | - |
dc.identifier | doi: 10.1016/j.cplett.2007.03.106 | - |
dc.identifier | issn: 0009-2614 | - |
dc.identifier.citation | Chemical Physics Letters 439: 284- 287 (2007) | - |
dc.identifier.uri | http://hdl.handle.net/10261/81206 | - |
dc.description.abstract | 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. | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier | - |
dc.rights | closedAccess | - |
dc.title | Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN) | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1016/j.cplett.2007.03.106 | - |
dc.date.updated | 2013-08-30T11:52:56Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.languageiso639-1 | en | - |
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accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
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