Proton transfer in benzoic acid crystals: Another look using quantum operator theory

摘要: We present a calculation of the rate synchronous double proton transfer in benzoic acid crystals. Experiments on these systems have been performed over wide range temperatures (roughly 10–400 °K). Even though energetic barrier for is rather high, observed activation energy low, while kinetic isotope experiments seem to indicate classical transfer. The system exhibits significant quantum character even at high and we show that low energies can be reproduced assuming reaction “assisted” by low-frequency intramolecular mode, as has suggested different contexts Benderskii [V. A. Benderskii, S. Yu. Grebenshchikov, G. V. Mil’nikov, Chem. Phys. 194, 1 (1995)], Hynes [D. Borgis J. Hynes, 94, 3619 (1991)] Silbey [A. Suarez R. Silbey, 4809 (1991)]. use our previous work Kramers problem perform fully incorporates symmetric coupling mode condensed environment all orders. calculate hydrogen deuterium results are quantitative agreement with experiment.