期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 8, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4739269
关键词
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资金
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-SC002168]
- NSF [TG-DMR090071]
- Office of Science of U.S. Department of Energy [DE-AC02-05CH11231]
We use our recently outlined perturbative approach to compute the lowest charge transfer excitation energies for a set of tetracynoehylene (TCNE)-hydrocarbon complexes, C2H4-C2F4, NH3-F-2, pentacene-C-60, and tetraphenyl porphyrin-C-60 complexes. Results show that the method can provide a reliable description of charge transfer excitation energies, which are comparable to that obtained by time-dependent density functional theory using specially optimized range-corrected functionals. As the calculation cost of excited state is comparable to the ground state and the calculation of each excited state is independent of others, the method can be easily used to describe the charge transfer excited states of large donor-acceptor complexes containing 200 or more atoms. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4739269]
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