期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 44, 页码 23391-23401出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp4081417
关键词
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资金
- Center for Solar and Thermal Energy Conversion, an Energy Frontier Research Center
- US Department of Energy Office of Science, Office of Basic Energy Sciences under 390 Award [DE-SC00009.57]
The feasibility of calculating photoinduced intramolecular electron transfer rate constants in realistic molecular donor acceptor systems via Fermi's golden rule, using inputs obtained from state-of-the-art electronic structure techniques, is demonstrated and tested. To this end, calculations of photoinduced electron transfer rate constants were performed on two benchmark systems: (1) phenylacetylene-bridged carbazole-naphthalimide (meta and para) and (2) C-60-(N,N-dimethylaniline). Intramolecular input parameters such as normal-mode frequencies, Huang-Rhys factors, and electronic coupling coefficients were obtained via ground state, time-dependent, and constrained density functional theory. Good agreement between the intramolecular Fermi's golden rule rate constants and the experimental rate constants is found for both systems without accounting for the solvent reorganization. The relative roles of intramolecular vs intermolecular modes at promoting electron transfer and the validity of several limits of Fermi's golden rule for describing intramolecular electron transfer are discussed.
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