DOI: 10.1063/1.446641. Computer simulation of muonium in water

10.1063/1.446641

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The structure of water molecules surrounding an isolated hydrogen atom (H) or muonium (Mu) is investigated using computer simulation. The water solvent is treated using classical mechanics and a simple effective two body potential that is designed to yield a reasonable solvent structure. Feynman’s path integral approach is used to treat the single quantum impurity (H or Mu). Both the H and Mu atoms are found to be clathrated with average coordination numbers of 18 and 23 water molecules, respectively. The value for the H atom differs little from the results of a purely classical calculation. It is suggested that the lack of isotope effect in certain diffusion controlled reactions of H and Mu is due to the enclathration of both species.

Bibliography

De Raedt, B., Sprik, M., & Klein, M. L. (1984). Computer simulation of muonium in water. The Journal of Chemical Physics, 80(11), 5719â5724.

Authors 3

Bart De Raedt (first)
Michiel Sprik (additional)
Michael L. Klein (additional)

References 17 Referenced 113

10.1021/j150626a003 / J. Phys. Chem. (1981)
10.1021/j150643a002 / J. Phys. Chem. (1983)
10.1016/0009-2614(74)80155-7 / Chem. Phys. Lett. (1974)
{'key': '2024021000544871400_r4'}
{'key': '2024021000544871400_r5', 'first-page': '5705', 'volume': '100', 'year': '1979', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1979)
10.1021/ja00465a002 / J. Am. Chem. Soc. (1977)
10.1021/j100395a006 / J. Phys. Chem. (1982)
{'key': '2024021000544871400_r7'}
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1007/BF01609348 / Commun. Math. Phys. (1976)
{'key': '2024021000544871400_r9'}
10.1063/1.446044 / J. Chem. Phys. (1983)
10.1016/0009-2614(84)80320-6 / Chem. Phys. Lett. (1984)
10.1063/1.440823 / J. Chem. Phys. (1981)
10.1146/annurev.pc.31.100180.000501 / Annu. Rep. Phys. Chem. (1980)
10.1016/0375-9601(82)90193-1 / Phys. Lett. A (1982)
{'key': '2024021000544871400_r15'}

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:12 p.m.)
Indexed	1 year ago (Aug. 6, 2024, 6:33 a.m.)
Issued	41 years, 3 months ago (June 1, 1984)
Published	41 years, 3 months ago (June 1, 1984)
Published Print	41 years, 3 months ago (June 1, 1984)

Funders 0

None

BibTeX

@article{De_Raedt_1984, title={Computer simulation of muonium in water}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446641}, DOI={10.1063/1.446641}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={De Raedt, Bart and Sprik, Michiel and Klein, Michael L.}, year={1984}, month=jun, pages={5719–5724} }

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