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

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.

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Document Details

Document Type
Technical Report
Publication Date
May 30, 1995
Accession Number
ADA294523

Entities

People

  • Camilla Minichino
  • Gregory A. Voth
  • Jianshu Cao

Organizations

  • University of Pennsylvania

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Chemical Kinetics
  • Chemistry
  • Computational Science
  • Computations
  • Computer Simulations
  • Couplings
  • Dynamics
  • Electron Transfer
  • Electrons
  • Energy
  • Equations
  • Path Integrals
  • Physical Chemistry
  • Potential Energy
  • Quantum Tunneling
  • Trajectories
  • Transitions

Fields of Study

  • Physics

Readers

  • Electromagnetic Wave Scattering and Antenna Radiation Engineering
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Quantum Computing