4
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      Quantum mechanical determination of atomic polarizabilities of ionic liquids.

      Read this article at

      ScienceOpenPublisherPubMed
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.

          Related collections

          Author and article information

          Journal
          Phys Chem Chem Phys
          Physical chemistry chemical physics : PCCP
          Royal Society of Chemistry (RSC)
          1463-9084
          1463-9076
          Apr 25 2018
          : 20
          : 16
          Affiliations
          [1 ] University of Vienna, Faculty of Chemistry, Department of Computational Biological Chemistry, Währingerstraße 19, A-1090 Vienna, Austria. christian.schroeder@univie.ac.at.
          Article
          10.1039/c8cp01677a
          29644363
          c191dd83-25f7-4b93-8bb8-11796430de12
          History

          Comments

          Comment on this article