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Published byみりあ かやぬま Modified over 5 years ago
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Theoretical investigation of the two-state model for the excess electron in saturated hydrocarbon liquids based on path integral simulation Seogjoo Jang, Department of Chemistry and Biochemistry, Queens College of the City University of New York, Flushing, NY 11367 Path integral centroid trajectories and velocity time correlation functions of an electron in helium with reduced densities, 0.3, 0.5, and 0.7 Extent of electron delocalization in helium and methane Path integral molecular dynamics and centroid dynamics were performed for electron in helium and methane, which can be extended for hydrocarbon liquids. Development of model interactions between electron and hydorcarbon molecules, which are approximated as non-spherical particles with multisite interactions, is in progress.
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