Excess polarizabilities upon excitation from the ground state to the first dipole‐allowed excited state of diphenylpolyenes |
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| Authors: | J. F. Ye H. Chen R. Note H. Mizuseki Y. Kawazoe |
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| Affiliation: | 1. Physics Department, Fudan University, Shanghai 200433, People's Republic of China;2. Physics Department, Fudan University, Shanghai 200433, People's Republic of ChinaPhysics Department, Fudan University, Shanghai 200433, People's Republic of China;3. Institute for Materials Research, Tohoku University, Sendai 980‐8577, Japan |
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| Abstract: | This paper discusses the excess polarizabilities upon excitation from the ground state to the first dipole‐allowed excited state (S1) of diphenylpolyenes by using the time‐dependent density functional theory. Two hybrid exchange‐correlation (xc) potentials Becke‐3 Lee‐Yang‐Parr (B3LYP) and Perdew‐Burke‐Ernzerhof (PBE1PBE) were employed. Our calculations indicate that the magnitude of the excess polarizability will decrease while the molecule evolves from the unrelaxed S1 state to the relaxed S1 state. This decreasing trend is found to be independent of substituents, though substituents can change the value of the excess polarizability. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | excess polarizability polarizability excited state geometric relaxation diphenylpolyene |
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