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- W2082461520 abstract "Within a semiempirical potential strategy we compare a $T=0$ K classical determination of the structure of the ${mathrm{CH}}_{4}$ monolayer with a finite temperature quantum mechanical treatment of the orientational motions of the tetrahedral molecules in the layer. In the classical model, the molecules adopt a tripod configuration at a distance 2.74 AA{} from the surface, with an adsorption energy per molecule ${E}_{A}$ equal to $ensuremath{-}228$ meV. In the quantum approach, the nearly uncorrelated orientational motions of the admolecules at a distance of $ensuremath{-}2.95$ AA{} from the surface look like those of a hindered rotor with large amplitude angular motions. The corresponding value of the adsorption energy ${E}_{A}=ensuremath{-}152$ meV is close to the experimental isosteric heat of adsorption $(ensuremath{-}145ifmmodepmelsetextpmfi{}10$ meV). In addition, the calculated energies of bound states for He atoms trapped near a methane-plated MgO system indicate upon comparison with scattering experiments, that helium atoms could probe an orientational quantum ${mathrm{CH}}_{4}$ layer and not a frozen equilibrium structure, even at very low temperature." @default.
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- W2082461520 date "1999-09-15" @default.
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- W2082461520 title "Quantum description of the hindered rotor motion ofCH4adsorbed on MgO(100) and He-bound state analysis" @default.
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- W2082461520 doi "https://doi.org/10.1103/physrevb.60.8333" @default.
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