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

doi:10.1002/qua.21361

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	2006-2014
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	10
DOIs	https://doi.org/10.1002/qua.21361
Publication status	Published - 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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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.",

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AU - Ye, J. F.

AU - Chen, H.

AU - Note, R.

AU - Mizuseki, H.

AU - Kawazoe, Y.

PY - 2007/8/15

Y1 - 2007/8/15

N2 - 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.

AB - 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.

KW - Diphenylpolyene

KW - Excess polarizability

KW - Excited state

KW - Geometric relaxation

KW - Polarizability

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

Abstract

Keywords

ASJC Scopus subject areas

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