Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
نویسندگان
چکیده
منابع مشابه
Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
The kinetics of forming and breaking water-water hydrogen bonds in neat water, an aqueous solution of ethane, and an aqueous solution of NaCl are studied by molecular dynamics simulations. We compare nonpolarizable and polarizable water models to elucidate the effect of water’s polarizability on hydrogen bonds. We find that polarizability strengthens the hydrogen bonds and increases the hydroge...
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The topological partitioning of electronic properties approach at Hartree-Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular...
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Based on the semiclassical model of damped oscillators, a procedure is developed for the calculation of the dispersion of refractive index, polarizability, and dielectric permeability, which are treated as complex quantities. Using experimental values of refractive indices and employing the frequencies of strong absorption bands, a least squares fit is used to determine oscillator strengths and...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2002
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp013426o