Role of Inertial Effects in Electron Transfer Kinetics

• Authors: P. Gajdek
• Languages of publication: EN

Abstracts

EN

The electron transfer rates at the steady state are evaluated in terms of the Gaussian wave packet motion on free energy curves in the two- and three-surface models in the presence of inertial effects. The autocorrelation functions of the solvent polarization coordinate are fitted to the results of recent molecular dynamics simulations. It is found that the inertial effects are particularly important for the electron transfer processes in acetonitrile and water. They constitute an impeding factor in the wave packet motion. The neglect of the inertial part of the solvent autocorrelation function gives underestimation of the electron transfer rate coefficient.

Keywords

EN

82.20.-w; 82.20.Pm

Discipline

• 82.20.-w: Chemical kinetics and dynamics
• 82.20.Pm: Rate constants, reaction cross sections, and activation energies

• Journal: Acta Physica Polonica A
• Year: 1996
• Volume: 89
• Issue: 5-6
• Pages: 727-734

Dates

published

1996-05

received

1996-02-13

(unknown)

1996-04-23

Contributors

author

P. Gajdek

• Faculty of Chemistry, Jagiellonian University, 3 Ingardena, 30-060 Kraków, Poland

Identifiers

DOI

10.12693/APhysPolA.89.727