The computer simulation of proton transport in water

摘要: The dynamics and energetics of an excess proton in bulk phase water are examined computationally with a special emphasis on quantum-dynamical treatment the nuclear motion. potential model used, recently developed multistate empirical valence bond (MS-EVB) approach [U. W. Schmitt G. A. Voth, J. Phys. Chem. B 102, 5547 (1998)], is also further refined described more detail. MS-EVB takes into account interaction exchange charge distribution charge-transfer complex polar solvent, which qualitatively changes nature solvated complex. Classical quantum molecular simulations reveal that quantization degrees freedom results increased stabilization H5O2+ (Zundel) cation relative to H9O4+ (Eigen) cation, though latter still stable, species intermediate between two exists. transport rate, eva...