Abstract
New forms for the adsorption of water on the terminal OH group of silica are suggested, with the water interacting with the O 3 SiOH fragment both as a proton acceptor and as a proton donor simultaneously. The energy preference for these forms with respect to the O 3 SiOH...OH 2 one, proposed in previous quantum chemical studies, is supported by ab initio 6-31 * , 6-31G ** //6-31G * , and MP2/6-31G ** //6-31G * calculations. The new forms are confirmed also by comparison of their calculated vibrational frequencies with the observed ones for the adsorption complex
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