Correlation effects in the excited states of polydiacetylene models

Uri Dinur; Martin Karplus

doi:10.1016/0009-2614(82)83362-9

Correlation effects in the excited states of polydiacetylene models

Uri Dinur, Martin Karplus

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

16 Scopus citations

Abstract

Correlation effects in the π-electron system of models for diacetylenic systems have been investigated. Although doubly excited configuratons are important, the correlation correction is smaller than in the corresponding polyenes: the ¹A_g-like excited state is above the ¹B_u-like state. In-plane double-bonding orbitals mix significantly with the π excitations.

Original language	English
Pages (from-to)	171-176
Number of pages	6
Journal	Chemical Physics Letters
Volume	88
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(82)83362-9
State	Published - 30 Apr 1982
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(82)83362-9

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@article{2a007025c7b143098812898df3c6d6a1,

title = "Correlation effects in the excited states of polydiacetylene models",

abstract = "Correlation effects in the π-electron system of models for diacetylenic systems have been investigated. Although doubly excited configuratons are important, the correlation correction is smaller than in the corresponding polyenes: the 1Ag-like excited state is above the 1Bu-like state. In-plane double-bonding orbitals mix significantly with the π excitations.",

author = "Uri Dinur and Martin Karplus",

note = "Funding Information: * Supported by a grant from the Nattonal Science Foundation.",

year = "1982",

month = apr,

day = "30",

doi = "10.1016/0009-2614(82)83362-9",

language = "English",

volume = "88",

pages = "171--176",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2",

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T1 - Correlation effects in the excited states of polydiacetylene models

AU - Dinur, Uri

AU - Karplus, Martin

N1 - Funding Information: * Supported by a grant from the Nattonal Science Foundation.

PY - 1982/4/30

Y1 - 1982/4/30

N2 - Correlation effects in the π-electron system of models for diacetylenic systems have been investigated. Although doubly excited configuratons are important, the correlation correction is smaller than in the corresponding polyenes: the 1Ag-like excited state is above the 1Bu-like state. In-plane double-bonding orbitals mix significantly with the π excitations.

AB - Correlation effects in the π-electron system of models for diacetylenic systems have been investigated. Although doubly excited configuratons are important, the correlation correction is smaller than in the corresponding polyenes: the 1Ag-like excited state is above the 1Bu-like state. In-plane double-bonding orbitals mix significantly with the π excitations.

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U2 - 10.1016/0009-2614(82)83362-9

DO - 10.1016/0009-2614(82)83362-9

M3 - Article

AN - SCOPUS:0000654238

SN - 0009-2614

VL - 88

SP - 171

EP - 176

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Correlation effects in the excited states of polydiacetylene models

Abstract

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