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

PHYS 590

Robert J. Cave,, Stephen Edwards,, W. Kurlancheek,, Elaine K. Hart,, and J. Andrew Kouzelos, 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

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