PHYS 590 |
| 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. |
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Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster
Sci-Mix
Division of Physical Chemistry |