Extended PPP model: 21A and 13B states of polydiacetylene fragments

Z. G. Soos; S. Mazumdar; S. Kuwajima

doi:10.1016/0378-4363(86)90190-7

Extended PPP model: 2¹A and 1³B states of polydiacetylene fragments

Z. G. Soos, S. Mazumdar, S. Kuwajima

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Abstract

Coulomb correlations between an extended π subsystem and localized π′ dimers are found for the 2¹A and 1³B states of polydiacetylene (PDA) fragments. In contrast to the red shift and splitting found previously for dipole-allowed ¹B excitations, π-π′ coupling blue shifts 2¹A and 1³B but hardly affects the 1³B fine structure constants. Pseudocovalent contributions to correlated states rationalize these results.

Original language	English (US)
Pages (from-to)	538-541
Number of pages	4
Journal	Physica B+C
Volume	143
Issue number	1-3
DOIs	https://doi.org/10.1016/0378-4363(86)90190-7
State	Published - Nov 1986
Externally published	Yes

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General Engineering

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title = "Extended PPP model: 21A and 13B states of polydiacetylene fragments",

abstract = "Coulomb correlations between an extended π subsystem and localized π′ dimers are found for the 21A and 13B states of polydiacetylene (PDA) fragments. In contrast to the red shift and splitting found previously for dipole-allowed 1B excitations, π-π′ coupling blue shifts 21A and 13B but hardly affects the 13B fine structure constants. Pseudocovalent contributions to correlated states rationalize these results.",

author = "Soos, {Z. G.} and S. Mazumdar and S. Kuwajima",

note = "Funding Information: ACKNOWLEDGEMENT: The support of the National Science Foundation (DMR-8403819) for this work at Princeton is gratefully acknowledged. REFERENCES",

year = "1986",

month = nov,

doi = "10.1016/0378-4363(86)90190-7",

language = "English (US)",

volume = "143",

pages = "538--541",

journal = "Physica B+C",

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publisher = "North-Holland Publ Co",

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TY - JOUR

T1 - Extended PPP model

T2 - 21A and 13B states of polydiacetylene fragments

AU - Soos, Z. G.

AU - Mazumdar, S.

AU - Kuwajima, S.

N1 - Funding Information: ACKNOWLEDGEMENT: The support of the National Science Foundation (DMR-8403819) for this work at Princeton is gratefully acknowledged. REFERENCES

PY - 1986/11

Y1 - 1986/11

N2 - Coulomb correlations between an extended π subsystem and localized π′ dimers are found for the 21A and 13B states of polydiacetylene (PDA) fragments. In contrast to the red shift and splitting found previously for dipole-allowed 1B excitations, π-π′ coupling blue shifts 21A and 13B but hardly affects the 13B fine structure constants. Pseudocovalent contributions to correlated states rationalize these results.

AB - Coulomb correlations between an extended π subsystem and localized π′ dimers are found for the 21A and 13B states of polydiacetylene (PDA) fragments. In contrast to the red shift and splitting found previously for dipole-allowed 1B excitations, π-π′ coupling blue shifts 21A and 13B but hardly affects the 13B fine structure constants. Pseudocovalent contributions to correlated states rationalize these results.

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DO - 10.1016/0378-4363(86)90190-7

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JO - Physica B+C

JF - Physica B+C

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ER -

Extended PPP model: 2¹A and 1³B states of polydiacetylene fragments

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