Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Denis Jacquemin; David Beljonne; Benoît Champagne; Victor Geskin; Jean Luc Brédas; Jean Marie André

doi:10.1063/1.1401822

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Denis Jacquemin^*, David Beljonne, Benoît Champagne, Victor Geskin, Jean Luc Brédas, Jean Marie André

^*Corresponding author for this work

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

28 Scopus citations

Abstract

The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.

Original language	English (US)
Pages (from-to)	6766-6774
Number of pages	9
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	115
Issue number	14
DOIs	https://doi.org/10.1063/1.1401822
State	Published - Oct 8 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1401822

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title = "Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains",

abstract = "The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.",

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AU - Jacquemin, Denis

AU - Beljonne, David

AU - Champagne, Benoît

AU - Geskin, Victor

AU - Brédas, Jean Luc

AU - André, Jean Marie

PY - 2001/10/8

Y1 - 2001/10/8

N2 - The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.

AB - The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.

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JO - JOURNAL OF CHEMICAL PHYSICS

JF - JOURNAL OF CHEMICAL PHYSICS

IS - 14

ER -

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Abstract

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