The ability of the changes in quantum-mechanical vibrational energy to make contributions to the potentials of mean force for condensed phase reactions was discussed. A procedure for removal of the dominant error due to neglect of vibrational quantization in the classical molecular dynamics simulations was proposed. The method was illustrated by its application to two model proton transfer reactions in aqueous solution.
|Original language||English (US)|
|Number of pages||6|
|Journal||Journal of Chemical Physics|
|State||Published - Jun 8 2001|