Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2020
- Source ID
- 10.1039/c9cp06821j
Entities
People
- Jianhang Xu
- Mark DelloStritto
- Michael L. Klein
- Xifan Wu
Organizations
- National Science Foundation
- Temple University
- United States Army
- United States Army Research Laboratory
- United States Department of Energy