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NLO Coefficients of Polyenes: Size and Alternation Dependence

Scos, Z. G. / Hayden, G. W. / McWilliams, P. C. M.

Abstract The static polarizability and second hyperpolarizability of N-site polyenes are found for noninteracting (Hückel) and interacting (Pariser-Parr-Pople) chains with alternating transfer integrals t(1 ± δ). Saturation with increasing N is shown to depend on δ > 0 and contributions from unlinked clusters are shown to cancel. Reduced NLO coefficients are introduced to compare electron-electron correlations in cuantum cell models with identical optical gaps Eg, rather than identical δ.

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NLO Coefficients of Polyenes: Size and Alternation Dependence

Scos, Z. G. / Hayden, G. W. / McWilliams, P. C. M.

Abstract The static polarizability and second hyperpolarizability of N-site polyenes are found for noninteracting (Hückel) and interacting (Pariser-Parr-Pople) chains with alternating transfer integrals t(1 ± δ). Saturation with increasing N is shown to depend on δ > 0 and contributions from unlinked clusters are shown to cancel. Reduced NLO coefficients are introduced to compare electron-electron correlations in cuantum cell models with identical optical gaps Eg, rather than identical δ.

NLO Coefficients of Polyenes: Size and Alternation Dependence

Scos, Z. G. / Hayden, G. W. / McWilliams, P. C. M.

Abstract The static polarizability and second hyperpolarizability of N-site polyenes are found for noninteracting (Hückel) and interacting (Pariser-Parr-Pople) chains with alternating transfer integrals t(1 ± δ). Saturation with increasing N is shown to depend on δ > 0 and contributions from unlinked clusters are shown to cancel. Reduced NLO coefficients are introduced to compare electron-electron correlations in cuantum cell models with identical optical gaps Eg, rather than identical δ.

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Title:

NLO Coefficients of Polyenes: Size and Alternation Dependence

Contributors:

Scos, Z. G. (author) / Hayden, G. W. (author) / McWilliams, P. C. M. (author)

Published in:

Conjugated Polymeric Materials: Opportunities in Electronics, Optoelectronics, and Molecular Electronics ; 495-508

NATO ASI Series ; 182

Publication date:

1990-01-01

Size:

14 pages

ISBN:

978-94-010-7416-2 , 978-94-009-2041-5

ISSN:

DOI:

https://doi.org/10.1007/978-94-009-2041-5_39

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

Transition Moment , Frontier Orbital , Third Harmonic Generation , Virtual State , Energy Denominator Chemistry , Industrial Chemistry/Chemical Engineering , Characterization and Evaluation of Materials , Organic Chemistry , Optics, Lasers, Photonics, Optical Devices

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