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- W2040684563 abstract "The kinetic energies of the protons in the silanol groups (Si–OH units) of silica xerogels were deduced by ab initio calculations using the basis set mp2/6-311G**. The silanol groups were simulated using the Si(OH)4 unit. The calculated result of the H-kinetic energy was found to be 150 meV, which is ~ 50% smaller than a recently reported experimental value for porous silica xerogels. For comparison, the same calculations of the proton kinetic energies of other H-containing molecules such as H2O and CH4 (being also ~ 150 meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed." @default.
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- W2040684563 date "2012-07-01" @default.
- W2040684563 modified "2023-09-26" @default.
- W2040684563 title "Kinetic energy of structural protons in silica xerogels" @default.
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- W2040684563 doi "https://doi.org/10.1016/j.susc.2012.03.002" @default.
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