Excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state of diphenylpolyenes
| Autor: | J. F. Ye, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe |
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| Rok vydání: | 2007 |
| Předmět: |
Chemistry
Condensed Matter Physics Atomic and Molecular Physics and Optics Dipole Polarizability Excited state Physics::Atomic and Molecular Clusters Molecule Density functional theory Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Ground state Quantum Excitation |
| Zdroj: | International Journal of Quantum Chemistry. 107:2006-2014 |
| ISSN: | 1097-461X 0020-7608 |
| Popis: | 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 |
| Databáze: | OpenAIRE |
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