Premium
Extended Debye–Hückel Theory for Studying the Electrostatic Solvation Energy
Author(s) -
Xiao Tiejun
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402694
Subject(s) - debye–hückel equation , solvation , chemistry , debye , electrostatics , electric potential energy , computational chemistry , thermodynamics , electrostatic interaction , diatomic molecule , chemical physics , electrolyte , energy (signal processing) , physics , quantum mechanics , molecule , organic chemistry , electrode
The electrostatic part of the solvation energy has been studied by using extended Debye–Hückel (DH) theories. Specifically, our molecular Debye–Hückel theory [ J. Chem. Phys . 2011 , 135 , 104104] and its simplified version, an energy‐scaled Debye–Hückel theory, were applied to electrolytes with strong electrostatic coupling. Our theories provide a practical methodology for calculating the electrostatic solvation free energies, and the accuracy was verified for atomic and diatomic charged solutes.