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 150meV, 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 ~150meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed.
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