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Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration

Author(s): Soran Jahangiri

Parameter sets of the self-consistent-charge density-functional tight-binding model with and without its third-order extension have been developed to describe the interatomic interactions of halogen elements (X = Cl, Br, I) with hydrogen and oxygen, with th...

Article GUID: 26584090
Title:Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration
Authors:Soran Jahangiri
Link:https://pubmed.ncbi.nlm.nih.gov/26584090/
DOI:10.1021/ct300919h
Category:
PMID:26584090
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry and Biochemistry, Concordia University , 7141 Sherbrooke Street West, Montréal, Québec, Canada H4B 1R6.
2 Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.

Description:

Parameter sets of the self-consistent-charge density-functional tight-binding model with and without its third-order extension have been developed to describe the interatomic interactions of halogen elements (X = Cl, Br, I) with hydrogen and oxygen, with the ultimate goal of investigating halide hydration with this approach. The reliability and accuracy of the model with these newly developed parameters has been evaluated by comparing the structural, energetic, and vibrational properties of...