Multistate Empirical Valence Bond Model for Proton Transport in Water
作者： Udo W. Schmitt , Gregory A. Voth
DOI: 10.1021/JP9818131
关键词: Hamiltonian (quantum mechanics) 、 Ab initio quantum chemistry methods 、 Chemistry 、 Atomic physics 、 Generalized valence bond 、 Molecular dynamics 、 Thermodynamics 、 Valence bond theory 、 Aqueous solution 、 Proton transport 、 Charge density
摘要: A multistate empirical valence bond (MS-EVB) model for describing proton transport in aqueous systems is presented. In this approach the electrostatic interaction of solvent water molecules with an exchange charge distribution explicitly included off-diagonal elements EVB Hamiltonian. The MS-EVB parametrized to reproduce geometrical and energetic quantities selected H3O+·(H2O)N clusters. obtained geometries, formation energies, energy barriers are excellent agreement results from high-level ab initio calculations. It furthermore applied a classical molecular dynamics simulation condensed-phase excess order estimate proton-transfer rate.
acs.org
sci-hub.se 参考文章(15)
Proton transfer in hydrogen-bonded systems Plenum Press. ,(1992) , 10.1007/978-1-4615-3444-0
Yan Tyng. Chang, William H. Miller, An empirical valence bond model for constructing global potential energy surfaces for chemical reactions of polyatomic molecular systems The Journal of Physical Chemistry. ,vol. 94, pp. 5884- 5888 ,(1990) , 10.1021/J100378A052
Konrad Hinsen, Benoı̂t Roux, Potential of mean force and reaction rates for proton transfer in acetylacetone Journal of Chemical Physics. ,vol. 106, pp. 3567- 3577 ,(1997) , 10.1063/1.473439
J. Lobaugh, Gregory A. Voth, The quantum dynamics of an excess proton in water Journal of Chemical Physics. ,vol. 104, pp. 2056- 2069 ,(1995) , 10.1063/1.470962
Jianshu Cao, Gregory A. Voth, A new perspective on quantum time correlation functions Journal of Chemical Physics. ,vol. 99, pp. 10070- 10073 ,(1993) , 10.1063/1.465512
Marc Pavese, Sanjay Chawla, Dongsheng Lu, John Lobaugh, Gregory A. Voth, Quantum effects and the excess proton in water Journal of Chemical Physics. ,vol. 107, pp. 7428- 7432 ,(1997) , 10.1063/1.474980
Johan Åqvist, Arieh Warshel, Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches Chemical Reviews. ,vol. 93, pp. 2523- 2544 ,(1993) , 10.1021/CR00023A010
Hyung J. Kim, James T. Hynes, Role of solvent electronic polarization in electron-transfer processes The Journal of Physical Chemistry. ,vol. 94, pp. 2736- 2740 ,(1990) , 10.1021/J100370A004
Koji Ando, Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study Journal of Chemical Physics. ,vol. 107, pp. 4585- 4596 ,(1997) , 10.1063/1.474801
Rodolphe Vuilleumier, Daniel Borgis, An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water Chemical Physics Letters. ,vol. 284, pp. 71- 77 ,(1998) , 10.1016/S0009-2614(97)01365-1