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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24707
|2 doi
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|a pubmed25n0894.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Lage-Estebanez, Isabel
|e verfasserin
|4 aut
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|a The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 26.11.2018
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|a Date Revised 26.11.2018
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Ionic liquids (ILs) play a key role in many chemical applications. As regards the theoretical approach, ILs show added difficulties in calculations due to the composition of the ion pair and to the fact that they are liquids. Although density functional theory (DFT) can treat this kind of systems to predict physico-chemical properties, common versions of these methods fail to perform accurate predictions of geometries, interaction energies, dipole moments, and other properties related to the molecular structure. In these cases, dispersion and self-interaction error (SIE) corrections need to be introduced to improve DFT calculations involving ILs. We show that the inclusion of dispersion is needed to obtain good geometries and accurate interaction energies. SIE needs to be corrected to describe the charges and dipoles in the ion pair correctly. The use of range-separated functionals allows us to obtain interaction energies close to the CCSD(T) level. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a density functional theory
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|a dispersion
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|a ionic liquids
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| 650 |
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|a self-interaction error
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1 |
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|a Del Olmo, Lourdes
|e verfasserin
|4 aut
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| 700 |
1 |
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|a López, Rafael
|e verfasserin
|4 aut
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| 700 |
1 |
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|a García de la Vega, José Manuel
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 8 vom: 30. März, Seite 530-540
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:38
|g year:2017
|g number:8
|g day:30
|g month:03
|g pages:530-540
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24707
|3 Volltext
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