Skip to main content
Presentation
Tracing Electronic Dynamics of Molecules in Real Time and Space: A Study of Excitation Transfer and Charge Separation
Ψk Conference
  • Anthony D. Dutoi, Universität Heidelberg
  • Michael Wormit, Universität Frankfurt
  • Lorenz Cederbaum, Universität Heidelberg
Document Type
Conference Presentation
Department
Chemistry
Location
Berlin, Germany
Conference Dates
September 12-16, 2010
Date of Presentation
9-12-2010
Disciplines
Abstract
Understanding energy transfer and charge separation after excitation has enormous relevance to biological processes, such as photosynthesis, as well as being of purely fundamental interest and having potential applications in molecular electronics. We have developed a method for studying the movement of electrons and energy within and between electronically excited molecules, which produces descriptive animations of quasi-particle (particlehole) motion. The dynamically changing state is a manyelectron wavepacket, for which we numerically integrate the Schrödinger equation using the ADC(2) effective Hamiltonian for the particle-hole propagator. We apply this to examples of simple resonant energy transfer and transfer through non-resonant intermediaries. Excitation transfer rates depend strongly on alignment of transition dipole moments, and, already in a system with three constituents, an important aspect of multiple coupled systems appears, in that one absorbing system essentially shields another. In specific hole-doped and particle-doped π systems, we observe a difference in particle and hole mobilities which causes charges to separate periodically
Citation Information
Anthony D. Dutoi, Michael Wormit and Lorenz Cederbaum. "Tracing Electronic Dynamics of Molecules in Real Time and Space: A Study of Excitation Transfer and Charge Separation" Ψk Conference (2010)
Available at: http://works.bepress.com/anthony-dutoi/60/