Assessment and application of the Koopmans' Theorem generalized Mulliken-Hush approach

PHYS 590

Robert J. Cave, Robert_Cave@hmc.edu, Stephen Edwards, sedwards@hmc.edu, W. Kurlancheek, Robert_Cave@hmc.edu, Elaine K. Hart, elaine_hart@hmc.edu, and J. Andrew Kouzelos, Robert_Cave@hmc.edu. Department of Chemistry, Harvey Mudd College, 241 Platt Boulevard, Claremont, CA 91711
Results are presented from calculations using the recently developed Koopmans' Theorem Generalized Mulliken Hush (KT-GMH) approach for the calculation of the electronic coupling element for electron transfer. Comparisons are made with results from many-electron estimates of the coupling and the strengths and weaknesses of the KT-GMH approach are discussed. We also present results using the method for the electronic coupling in porphyrin dimer complexes and peptide-linked donor acceptor complexes.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006