Accession Number : ADA294523

Title :   The Computation of Electron Transfer Rates: The Nonadiabatic Instanton Solution.

Descriptive Note : Technical rept. May 94-May 95,

Corporate Author : PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY

Personal Author(s) : Cao, Jianshu ; Minichino, Camilla ; Voth, Gregory A.

PDF Url : ADA294523

Report Date : 30 MAY 1995

Pagination or Media Count : 32

Abstract : A computational theory for determining electron transfer rate constants is formulated based on an instanton expression for the quantum rate and the self-consistent solution of the imaginary time nonadiabatic steepest descent approximation. The theory obtains the correct asymptotic behavior for the electron transfer rate constant in the nonadiabatic cases, and it smoothly bridges between those two limits for intermediate couplings. Furthermore, no assumptions regarding the form of the diabatic states can be included in the calculations. The method thereby holds considerable promise for computing electron transfer rate constants in realistic condensed phase systems.

Descriptors :   *QUANTUM CHEMISTRY, *ELECTRON TRANSFER, COMPUTERIZED SIMULATION, COMPUTATIONS, REACTION KINETICS, CONSISTENCY, LIMITATIONS, ASYMPTOTIC SERIES, COUPLINGS, STEEPEST DESCENT METHOD.

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE