Comment on "Ab initio molecular dynamics calculation of ion hydration free energies" [J. Chem. Phys. 130, 204507 (2009)]

被引:5
|
作者
Chen, Edward S. [1 ]
Chen, Edward C. M. [2 ]
机构
[1] Baylor Coll Med, Houston, TX 77030 USA
[2] Univ Houston Clear Lake City, Houston, TX 77058 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2010年 / 133卷 / 04期
关键词
ELECTRON; WATER;
D O I
10.1063/1.3456164
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We suggest that the authors compare their theoretical Gibbs free energies -Δ Ghyd (kcal/mol) Li+, 128(1), 135; Cl-, 78(1), 70(2); and Ag+, 120(1) to recent absolute experimental values Li+, 128; Cl-, 74; and Ag+, 119 kcal/mol referenced to that for H+, 266(2) kcal/mol. We present bulk Gibbs hydration free energies and ionic radii for other ions from aqueous electron affinities, monohydration free energies, and diatomic halogen anion potential energy curves consistent with the Born dielectric constant, 3.4, for electrons and protons. © 2010 American Institute of Physics.
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页数:2
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