Computer simulation of muonium in water

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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.

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