Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations

Benoît Champagne, Edith Botek, Olivier Quinet, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The Löwdin spin projection technique has been applied to the calculation of the polarizability (α) and second hyperpolarizability (γ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α and γ smoothly evolve when successive spin contaminations are removed and converge towards a non-spin-contaminated value. Comparisons between the α and γ of these open-shell systems and their corresponding closed-shell analogs, i.e. regular PA chains and PA chains bearing a positively charged soliton, demonstrate the dual role of spin pairing and charge on the linear and non-linear responses of π-conjugated systems.

langue originaleAnglais
Pages (de - à)372-378
Nombre de pages7
journalChemical Physics Letters
Volume407
Numéro de publication4-6
Les DOIs
étatPublié - 27 mai 2005

Empreinte digitale

Polyacetylenes
polyacetylene
Bearings (structural)
projection
Solitons
solitary waves
Gene Conversion
contamination
Contamination
analogs
Defects
defects

Citer ceci

@article{8b2924a9047d4bad945c1cfe9f7df591,
title = "Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations",
abstract = "The L{\"o}wdin spin projection technique has been applied to the calculation of the polarizability (α) and second hyperpolarizability (γ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α and γ smoothly evolve when successive spin contaminations are removed and converge towards a non-spin-contaminated value. Comparisons between the α and γ of these open-shell systems and their corresponding closed-shell analogs, i.e. regular PA chains and PA chains bearing a positively charged soliton, demonstrate the dual role of spin pairing and charge on the linear and non-linear responses of π-conjugated systems.",
author = "Beno{\^i}t Champagne and Edith Botek and Olivier Quinet and Masayoshi Nakano and Ryohei Kishi and Tomoshige Nitta and Kizashi Yamaguchi",
year = "2005",
month = "5",
day = "27",
doi = "10.1016/j.cplett.2005.03.092",
language = "English",
volume = "407",
pages = "372--378",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-6",

}

Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations. / Champagne, Benoît; Botek, Edith; Quinet, Olivier; Nakano, Masayoshi; Kishi, Ryohei; Nitta, Tomoshige; Yamaguchi, Kizashi.

Dans: Chemical Physics Letters, Vol 407, Numéro 4-6, 27.05.2005, p. 372-378.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations

AU - Champagne, Benoît

AU - Botek, Edith

AU - Quinet, Olivier

AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Nitta, Tomoshige

AU - Yamaguchi, Kizashi

PY - 2005/5/27

Y1 - 2005/5/27

N2 - The Löwdin spin projection technique has been applied to the calculation of the polarizability (α) and second hyperpolarizability (γ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α and γ smoothly evolve when successive spin contaminations are removed and converge towards a non-spin-contaminated value. Comparisons between the α and γ of these open-shell systems and their corresponding closed-shell analogs, i.e. regular PA chains and PA chains bearing a positively charged soliton, demonstrate the dual role of spin pairing and charge on the linear and non-linear responses of π-conjugated systems.

AB - The Löwdin spin projection technique has been applied to the calculation of the polarizability (α) and second hyperpolarizability (γ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α and γ smoothly evolve when successive spin contaminations are removed and converge towards a non-spin-contaminated value. Comparisons between the α and γ of these open-shell systems and their corresponding closed-shell analogs, i.e. regular PA chains and PA chains bearing a positively charged soliton, demonstrate the dual role of spin pairing and charge on the linear and non-linear responses of π-conjugated systems.

UR - http://www.scopus.com/inward/record.url?scp=18244384193&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.03.092

DO - 10.1016/j.cplett.2005.03.092

M3 - Article

AN - SCOPUS:18244384193

VL - 407

SP - 372

EP - 378

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -