The role of solitons in the first Bu excited state of polyene chains: From short polyenes to polyacetylene

J. L. Brédas; A. J. Heeger

doi:10.1016/0009-2614(89)87437-8

The role of solitons in the first B_u excited state of polyene chains: From short polyenes to polyacetylene

J. L. Brédas^*, A. J. Heeger

^*Corresponding author for this work

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

32 Scopus citations

Abstract

We present calculations on the geometry of the first ¹B_u excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hückel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the ¹B_u excited state geometry relaxation on going from short to long chains. In all cases, we find that the ¹B_u excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.

Original language	English (US)
Pages (from-to)	56-61
Number of pages	6
Journal	Chemical Physics Letters
Volume	154
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(89)87437-8
State	Published - Jan 6 1989
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "The role of solitons in the first Bu excited state of polyene chains: From short polyenes to polyacetylene",

abstract = "We present calculations on the geometry of the first 1Bu excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a H{\"u}ckel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 1Bu excited state geometry relaxation on going from short to long chains. In all cases, we find that the 1Bu excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.",

author = "Br{\'e}das, {J. L.} and Heeger, {A. J.}",

year = "1989",

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doi = "10.1016/0009-2614(89)87437-8",

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journal = "Chemical Physics Letters",

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T1 - The role of solitons in the first Bu excited state of polyene chains

T2 - From short polyenes to polyacetylene

AU - Brédas, J. L.

AU - Heeger, A. J.

PY - 1989/1/6

Y1 - 1989/1/6

N2 - We present calculations on the geometry of the first 1Bu excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hückel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 1Bu excited state geometry relaxation on going from short to long chains. In all cases, we find that the 1Bu excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.

AB - We present calculations on the geometry of the first 1Bu excited state in polyene chains ranging in length from 5 to 29 double bonds. Calculations are performed in the framework of a Hückel Hamiltonian with bond-length-dependent transfer integrals and with σ-bond compressibility and use the parameters originally chosen for polyacetylene. Our results indicate that there is a smooth evolution of the 1Bu excited state geometry relaxation on going from short to long chains. In all cases, we find that the 1Bu excited state geometry tends to relax in such a way as to produce a pair of soliton defects. The implications of our results for the nonlinear optical properties of polyenes are discussed.

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JO - Chemical Physics Letters

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ER -

The role of solitons in the first B_u excited state of polyene chains: From short polyenes to polyacetylene

Abstract

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