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Phys Chem Chem Phys. 2018 Apr 25;20(16):10992-10996. doi: 10.1039/c8cp01677a.

Quantum mechanical determination of atomic polarizabilities of ionic liquids.

Author information

1
University of Vienna, Faculty of Chemistry, Department of Computational Biological Chemistry, Währingerstraße 19, A-1090 Vienna, Austria. christian.schroeder@univie.ac.at.

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.

PMID:
29644363
DOI:
10.1039/c8cp01677a

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