Reactive Empirical Force Felds - Home Page Materials 反应力领域-首页材料.pptVIP

Reactive Empirical Force Fields;Motivation;Empirical Force Fields;Non-Bonded potentials give the intermolecular interactions: Coulomb: van der Waals: Parameters obtained through ab initio quantum chemistry and liquid simulations. e.g. OPLS (optimized potentials for liquid simulations, W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc. 110, 1657 (1988). ) ;Empirical Valence Bond (EVB);EVB: introduction;Calculation of Forces;EVB: diagonal matrix elements;Interaction between EVB States;1.2 ?;H;H3O+–H2O Proton Transfer:Diagonal Elements;H3O+–H2O Proton Transfer:Coupling Elements;EVB vs Ab