DOI: 10.1063/1.451008. Electron localization in liquid water: A computer simulation study of microscopic trapping sites

Electron localization in liquid water: A computer simulation study of microscopic trapping sites

10.1063/1.451008

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Sites at which excess electrons in pure water at 10 °C could become initially localized and subsequently rapidly solvated are identified by scanning a molecular dynamics simulation of pure equilibrium ST2 water with a test charge. Very favorable sites with respect to both volume and electrostatic potential are found in relatively high number density. Although the observed distribution of large cavities spans a wide range with respect to the electrostatic potential at the cavity centers, the calculated potential energy at the most favorable sites is almost as large as the apparent hydration energy of the electron in the equilibrated state.

Bibliography

Schnitker, J., Rossky, P. J., & Kenney-Wallace, G. A. (1986). Electron localization in liquid water: A computer simulation study of microscopic trapping sites. The Journal of Chemical Physics, 85(5), 2986â2998.

Authors 3

Jürgen Schnitker (first)
Peter J. Rossky (additional)
Geraldine A. Kenney-Wallace (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:04 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:45 p.m.)
Issued	39 years ago (Sept. 1, 1986)
Published	39 years ago (Sept. 1, 1986)
Published Print	39 years ago (Sept. 1, 1986)

Funders 0

None

BibTeX

@article{Schnitker_1986, title={Electron localization in liquid water: A computer simulation study of microscopic trapping sites}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451008}, DOI={10.1063/1.451008}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schnitker, Jürgen and Rossky, Peter J. and Kenney-Wallace, Geraldine A.}, year={1986}, month=sep, pages={2986–2998} }

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