Modeling donor/acceptor interactions: Combined roles of theory and computation
Journal Article
·
· International Journal of Quantum Chemistry
An extended superexchange model for electron transfer (ET) matrix elements (H{sub DA}) has been formulated as a superposition of McConnell-type pathways and implemented by combined use of configuration interaction wave functions (obtained using the INDO/s model of Zerner and co-workers) and the generalized Muliken-Hush formulation of charge-localized diabatic states. Applications are made for et (and hold transfer) in several donor/bridge/acceptor radical anion (and cation) systems, (DBA){sup {+-}}, allowing detailed comparison with experimental H{sub DA} estimates. For the case of oligo phenylene ethynylene (OPE) bridges, the role of {pi} and {sigma} electronic manifolds for different distributions of phenylene torsion angles is analyzed in detail.
- Research Organization:
- Brookhaven National Lab., Upton, NY (US)
- Sponsoring Organization:
- US Department of Energy
- DOE Contract Number:
- AC02-98CH10886
- OSTI ID:
- 20017575
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 1 Vol. 77; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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