Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations-Reference-Cited by-同舟云学术

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

Published:2020 Issue:19 Volume:22 Page:10666-10675
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

DelloStritto Mark¹²³⁴^ORCID,Xu Jianhang⁵²³⁴,Wu Xifan⁵²³⁴,Klein Michael L.¹²³⁴

Affiliation:

1. Institute for Computational Molecular Science

2. Temple University SERC

3. Philadelphia

4. USA

5. Department of Physics

Abstract

Aqueous chloride is simulated using PBE-D3, PBE0-D3, and SCAN to investigate the impact of exchange and correlation approximations; we find the exact exchange fraction strongly impacts the energetics and polarizability of solvated chloride.

Funder

Army Research Laboratory

National Science Foundation

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06821J

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