dc.contributor.author |
Quiñonero Santiago, David
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dc.contributor.author |
Garau Rosselló, Carolina
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dc.contributor.author |
Frontera Beccaria, Antonio
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|
dc.contributor.author |
Ballester Balaguer, Pablo José
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dc.contributor.author |
Costa Torres, Antonio
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dc.contributor.author |
Deyà Serra, Pere Maria
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dc.date.accessioned |
2018-10-26T10:48:16Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/148287 |
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dc.description.abstract |
[eng] Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-ð interactions. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1021/jp044616c |
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dc.relation.ispartof |
Journal of Physical Chemistry A, 2005, vol. 109, p. 4632-4637 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Structure and Binding Energy of Anion-pi and Cation-pi Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods. |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
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dc.date.updated |
2018-10-26T10:48:16Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
|
dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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dc.identifier.doi |
https://doi.org/10.1021/jp044616c |
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