Theoretical study of charge transfer and bond alternation in doped polyacetylene

J. L. Brédas; R. R. Chance; R. Silbey

doi:10.1021/j150607a006

Theoretical study of charge transfer and bond alternation in doped polyacetylene

J. L. Brédas, R. R. Chance^*, R. Silbey

^*Corresponding author for this work

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

58 Scopus citations

Abstract

Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.

Original language	English (US)
Pages (from-to)	756-758
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	85
Issue number	7
DOIs	https://doi.org/10.1021/j150607a006
State	Published - 1981
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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@article{6a986bfc96c044c9a120332d9ed996a2,

title = "Theoretical study of charge transfer and bond alternation in doped polyacetylene",

abstract = "Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.",

author = "Br{\'e}das, {J. L.} and Chance, {R. R.} and R. Silbey",

year = "1981",

doi = "10.1021/j150607a006",

language = "English (US)",

volume = "85",

pages = "756--758",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "7",

}

TY - JOUR

T1 - Theoretical study of charge transfer and bond alternation in doped polyacetylene

AU - Brédas, J. L.

AU - Chance, R. R.

AU - Silbey, R.

PY - 1981

Y1 - 1981

N2 - Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.

AB - Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.

UR - http://www.scopus.com/inward/record.url?scp=3743074090&partnerID=8YFLogxK

U2 - 10.1021/j150607a006

DO - 10.1021/j150607a006

M3 - Article

AN - SCOPUS:3743074090

SN - 0022-3654

VL - 85

SP - 756

EP - 758

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 7

ER -

Theoretical study of charge transfer and bond alternation in doped polyacetylene

Abstract

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