Document Detail


Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.
MedLine Citation:
PMID:  17930688     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
A theory based on population correlation functions is introduced for connecting solvation topologies and microscopic mechanisms to transport kinetics of charge defects in hydrogen-bonded networks. The theory is tested on the hydrated proton by extracting a comprehensive set of relaxation times, lifetimes, and rates from ab initio molecular dynamics simulations and comparing to recent femtosecond experiments. When applied to the controversial case of the hydrated hydroxide ion, the theory predicts that only one out of three proposed transport models is consistent with known experimental data.
Authors:
Amalendu Chandra; Mark E Tuckerman; Dominik Marx
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Publication Detail:
Type:  Journal Article     Date:  2007-10-04
Journal Detail:
Title:  Physical review letters     Volume:  99     ISSN:  0031-9007     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2007 Oct 
Date Detail:
Created Date:  2007-10-12     Completed Date:  2008-02-05     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  145901     Citation Subset:  -    
Affiliation:
Department of Chemistry, Indian Institute of Technology, Kanpur, India.
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