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

研究成果: Article査読

6 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2006-2014
ページ数9
ジャーナルInternational Journal of Quantum Chemistry
107
10
DOI
出版ステータスPublished - 2007 8月 15

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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