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

J. F. Ye, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2006-2014
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number10
DOIs
Publication statusPublished - 2007 Aug 15

Keywords

  • Diphenylpolyene
  • Excess polarizability
  • Excited state
  • Geometric relaxation
  • Polarizability

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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