Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

Excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state of diphenylpolyenes

  1. J. F. Ye1,
  2. H. Chen1,*,
  3. R. Note2,
  4. H. Mizuseki2,
  5. Y. Kawazoe2

Article first published online: 10 APR 2007

DOI: 10.1002/qua.21361

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Volume 107, Issue 10, pages 2006–2014, 2007

Additional Information

How to Cite

Ye, J. F., Chen, H., Note, R., Mizuseki, H. and Kawazoe, Y. (2007), Excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state of diphenylpolyenes. International Journal of Quantum Chemistry, 107: 2006–2014. doi: 10.1002/qua.21361

Author Information

  1. 1

    Physics Department, Fudan University, Shanghai 200433, People's Republic of China

  2. 2

    Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

*Physics Department, Fudan University, Shanghai 200433, People's Republic of China

Publication History

  1. Issue published online: 24 APR 2007
  2. Article first published online: 10 APR 2007
  3. Manuscript Accepted: 6 MAR 2007
  4. Manuscript Received: 19 DEC 2006

Funded by

  • Natural Science Foundation of China (NSFC). Grant Numbers: 10574024, 90606024
  • Fudan High-end Computing Center

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Keywords:

  • excess polarizability;
  • polarizability;
  • excited state;
  • geometric relaxation;
  • diphenylpolyene

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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