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dc.contributor.authorSteinmann, Stephan N.( Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim)
dc.contributor.authorCorminboeuf, Clemence( Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim)
dc.contributor.authorWu, Wei
dc.contributor.author吴玮
dc.contributor.authorMo, Yirong( Western Michigan Univ, Dept Chem)
dc.date.accessioned2012-03-05T02:14:52Z
dc.date.available2012-03-05T02:14:52Z
dc.date.issued2011-05-10
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A,2011,115(21):5467-5477zh_CN
dc.identifier.issn1089-5639
dc.identifier.urihttp://dx.doi.org/doi:10.1021/jp202560d
dc.identifier.uriWOS:000290914500027
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11621
dc.description.abstractAs the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interactions in terms of several physically intuitive energy components. Yet, it is unclear how the dispersion interaction affects such a kind of energy decomposition analysis (EDA) as standard density functional approximations neglect the long-range dispersion attractive interactions. Three electron densities corresponding to the initial electron-localized state, optimal electron-localized state, and final electron-delocalized state are involved in the BLW-ED approach; a density-dependent dispersion correction, such as the recently proposed dDXDM approach, can thus uniquely probe the impact of the long-range dispersion effect on EDA results computed at the DFT level. In this paper, we incorporate the dDXDM dispersion corrections into the BLW-ED approach and investigate a range of representative systems such as hydrogen-bonding systems, acid base pairs, and van der Waals complexes. Results show that both the polarization and charge-transfer energies are little affected by the inclusion of the long-range dispersion effect, which thus can be regarded as an independent energy component in EDA.zh_CN
dc.description.sponsorshipSandoz family foundation; Swiss NSF[200021_121577/1]; EPFL; Natural Science Foundation of China; Keck Foundation; Western Michigan Universityzh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleDispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methodszh_CN
dc.typeArticlezh_CN


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