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Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.
- Source :
-
Physical review letters [Phys Rev Lett] 2007 Oct 05; Vol. 99 (14), pp. 145901. Date of Electronic Publication: 2007 Oct 04. - Publication Year :
- 2007
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 0031-9007
- Volume :
- 99
- Issue :
- 14
- Database :
- MEDLINE
- Journal :
- Physical review letters
- Publication Type :
- Academic Journal
- Accession number :
- 17930688
- Full Text :
- https://doi.org/10.1103/PhysRevLett.99.145901