Long polyene and polydiacetylene oligomers: Pariser-Parr-Pople investigation of the geometric and electronic structures in the first 1Bu excited state

J. L. Bredas; M. Dory; J. M. André

doi:10.1063/1.449738

Long polyene and polydiacetylene oligomers: Pariser-Parr-Pople investigation of the geometric and electronic structures in the first ¹B_u excited state

J. L. Bredas^*, M. Dory, J. M. André

^*Corresponding author for this work

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

24 Scopus citations

Abstract

We present Pariser-Parr-Pople (PPP) calculations on long polyene and polydiacetylene oligomers containing up to 32 carbon atoms. Working at both PPP restricted Hartree-Fock and PPP configuration interaction with single excitations levels, we study the excitation towards the 1 ¹B _u⁺ state. We report, as a function of chain length, the evolution of the transition energies and the modifications in geometry and atomic charges along the backbones. Comparison is made between the two series of oligomers. In the longer molecules, localization of the excitation is found, in agreement with the excitonic character of the transition to the 1 ¹B _u⁺ state.

Original language	English (US)
Pages (from-to)	5242-5249
Number of pages	8
Journal	The Journal of chemical physics
Volume	83
Issue number	10
DOIs	https://doi.org/10.1063/1.449738
State	Published - 1985
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Long polyene and polydiacetylene oligomers: Pariser-Parr-Pople investigation of the geometric and electronic structures in the first 1Bu excited state",

abstract = "We present Pariser-Parr-Pople (PPP) calculations on long polyene and polydiacetylene oligomers containing up to 32 carbon atoms. Working at both PPP restricted Hartree-Fock and PPP configuration interaction with single excitations levels, we study the excitation towards the 1 1B u+ state. We report, as a function of chain length, the evolution of the transition energies and the modifications in geometry and atomic charges along the backbones. Comparison is made between the two series of oligomers. In the longer molecules, localization of the excitation is found, in agreement with the excitonic character of the transition to the 1 1B u+ state.",

author = "Bredas, {J. L.} and M. Dory and Andr{\'e}, {J. M.}",

year = "1985",

doi = "10.1063/1.449738",

language = "English (US)",

volume = "83",

pages = "5242--5249",

journal = "The Journal of chemical physics",

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publisher = "American Institute of Physics",

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T1 - Long polyene and polydiacetylene oligomers

T2 - Pariser-Parr-Pople investigation of the geometric and electronic structures in the first 1Bu excited state

AU - Bredas, J. L.

AU - Dory, M.

AU - André, J. M.

PY - 1985

Y1 - 1985

N2 - We present Pariser-Parr-Pople (PPP) calculations on long polyene and polydiacetylene oligomers containing up to 32 carbon atoms. Working at both PPP restricted Hartree-Fock and PPP configuration interaction with single excitations levels, we study the excitation towards the 1 1B u+ state. We report, as a function of chain length, the evolution of the transition energies and the modifications in geometry and atomic charges along the backbones. Comparison is made between the two series of oligomers. In the longer molecules, localization of the excitation is found, in agreement with the excitonic character of the transition to the 1 1B u+ state.

AB - We present Pariser-Parr-Pople (PPP) calculations on long polyene and polydiacetylene oligomers containing up to 32 carbon atoms. Working at both PPP restricted Hartree-Fock and PPP configuration interaction with single excitations levels, we study the excitation towards the 1 1B u+ state. We report, as a function of chain length, the evolution of the transition energies and the modifications in geometry and atomic charges along the backbones. Comparison is made between the two series of oligomers. In the longer molecules, localization of the excitation is found, in agreement with the excitonic character of the transition to the 1 1B u+ state.

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DO - 10.1063/1.449738

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SN - 0021-9606

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 10

ER -

Long polyene and polydiacetylene oligomers: Pariser-Parr-Pople investigation of the geometric and electronic structures in the first ¹B_u excited state

Abstract

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