A molecular-dynamics study of adiabatic proton transfer between two ions in a polar solvent is presented. The proton is treated as a quantum particle in three dimensions and the polar solvent is composed of classical rigid, dipolar molecules. The coupled Schrodinger and Newton's equations are solved to determine the proton charge density and solvent configuration. The rate coefficient for the proton transfer is computed from correlation function expressions and corrections to transition-state theory due to recrossing of a free-energy barrier are determined. The simulation results are compared with a simple two-state model.
MOLECULAR-DYNAMICS STUDY OF ADIABATIC PROTON-TRANSFER REACTIONS IN SOLUTION / Laria, D; Ciccotti, Giovanni; Ferrario, M; Kapral, R.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 97:(1992), pp. 378-388. [10.1063/1.463582]
MOLECULAR-DYNAMICS STUDY OF ADIABATIC PROTON-TRANSFER REACTIONS IN SOLUTION
CICCOTTI, Giovanni;
1992
Abstract
A molecular-dynamics study of adiabatic proton transfer between two ions in a polar solvent is presented. The proton is treated as a quantum particle in three dimensions and the polar solvent is composed of classical rigid, dipolar molecules. The coupled Schrodinger and Newton's equations are solved to determine the proton charge density and solvent configuration. The rate coefficient for the proton transfer is computed from correlation function expressions and corrections to transition-state theory due to recrossing of a free-energy barrier are determined. The simulation results are compared with a simple two-state model.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
