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Quantum mechanical determination of atomic polarizabilities of ionic liquids

Published:2018 Issue:16 Volume:20 Page:10992-10996
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Heid Esther¹²³⁴⁵^ORCID,Szabadi András¹²³⁴⁵,Schröder Christian¹²³⁴⁵^ORCID

Affiliation:

1. University of Vienna

2. Faculty of Chemistry

3. Department of Computational Biological Chemistry

4. A-1090 Vienna

5. Austria

Abstract

We present an accurate and simple quantum mechanical methodology to calculate atomic polarizabilities of charged species.

Funder

Austrian Academy of Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP01677A

Reference37 articles.

1. Comparing reduced partial charge models with polarizable simulations of ionic liquids

2. Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability

3. Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

4. Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

5. Comparing induced point-dipoles and Drude oscillators

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