Bond alternation in the infinite polyene: Effect of long-range Coulomb interactions

S. Mazumdar; D. K. Campbell

doi:10.1016/0379-6779(86)90066-4

Bond alternation in the infinite polyene: Effect of long-range Coulomb interactions

S. Mazumdar, D. K. Campbell

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

9 Scopus citations

Abstract

We investigate the effects of long-range Coulomb interactions on bond and site dimerizations in a one-dimensional half-filled band. It is shown that the ground state broken symmetry is determined by two sharp inequalities involving the Coulomb parameters. Broken symmetry with periodicity 2k_F is guaranteed only if the first inequality (downward convexity of the intersite potential) is obeyed, while the second inequality gives the phase boundary between the bond-dimerized and site-dimerized phases. Application of these inequalities to the Pariser-Parr-Pople model for linear polyenes shows that the infinite polyene has enhanced bond alternation for both Ohno and Mataga-Nishimoto parameterizations of the intersite Coulomb terms. The possible role of distant neighbour interactions in photogeneration experiments is discussed.

Original language	English (US)
Pages (from-to)	163-172
Number of pages	10
Journal	Synthetic Metals
Volume	13
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(86)90066-4
State	Published - Jan 1986
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/0379-6779(86)90066-4

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abstract = "We investigate the effects of long-range Coulomb interactions on bond and site dimerizations in a one-dimensional half-filled band. It is shown that the ground state broken symmetry is determined by two sharp inequalities involving the Coulomb parameters. Broken symmetry with periodicity 2kF is guaranteed only if the first inequality (downward convexity of the intersite potential) is obeyed, while the second inequality gives the phase boundary between the bond-dimerized and site-dimerized phases. Application of these inequalities to the Pariser-Parr-Pople model for linear polyenes shows that the infinite polyene has enhanced bond alternation for both Ohno and Mataga-Nishimoto parameterizations of the intersite Coulomb terms. The possible role of distant neighbour interactions in photogeneration experiments is discussed.",

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T2 - Effect of long-range Coulomb interactions

AU - Mazumdar, S.

AU - Campbell, D. K.

PY - 1986/1

Y1 - 1986/1

N2 - We investigate the effects of long-range Coulomb interactions on bond and site dimerizations in a one-dimensional half-filled band. It is shown that the ground state broken symmetry is determined by two sharp inequalities involving the Coulomb parameters. Broken symmetry with periodicity 2kF is guaranteed only if the first inequality (downward convexity of the intersite potential) is obeyed, while the second inequality gives the phase boundary between the bond-dimerized and site-dimerized phases. Application of these inequalities to the Pariser-Parr-Pople model for linear polyenes shows that the infinite polyene has enhanced bond alternation for both Ohno and Mataga-Nishimoto parameterizations of the intersite Coulomb terms. The possible role of distant neighbour interactions in photogeneration experiments is discussed.

AB - We investigate the effects of long-range Coulomb interactions on bond and site dimerizations in a one-dimensional half-filled band. It is shown that the ground state broken symmetry is determined by two sharp inequalities involving the Coulomb parameters. Broken symmetry with periodicity 2kF is guaranteed only if the first inequality (downward convexity of the intersite potential) is obeyed, while the second inequality gives the phase boundary between the bond-dimerized and site-dimerized phases. Application of these inequalities to the Pariser-Parr-Pople model for linear polyenes shows that the infinite polyene has enhanced bond alternation for both Ohno and Mataga-Nishimoto parameterizations of the intersite Coulomb terms. The possible role of distant neighbour interactions in photogeneration experiments is discussed.

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Bond alternation in the infinite polyene: Effect of long-range Coulomb interactions

Abstract

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