期刊
CHEMICAL PHYSICS LETTERS
卷 465, 期 4-6, 页码 226-229出版社
ELSEVIER
DOI: 10.1016/j.cplett.2008.09.071
关键词
-
资金
- FNRS-FRFC
- FUNDP
- NSF [CHE-0807194]
- Welch Foundation
Using an ab initio TD-DFT approach systematically accounting for the molecular surrounding effects, we have computed the n --> pi* absorption wavelength of azobenzenes. A large set of functionals has been reviewed for the determination of transition energies and structural parameters. The blend of a range-separated hybrid for modelling the excited-states and a global hybrid (PBE0) for the ground-state description finally gave the most accurate results both in terms of absolute wavelength, and chemical ranking. On the contrary, complete range-separated calculations, or use of the M05 functional, were less satisfying. (C) 2008 Elsevier B.V. All rights reserved.
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