Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Masayoshi Nakano; Ryohei Kishi; Akihito Takebe; Masahito Nate; Hideaki Takahashi; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoît Champagne; Edith Botek

doi:10.1063/1.2835915

Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque

Résumé

The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.

langue originale	Anglais
titre	AIP Conference Proceedings
Pages	102-105
Nombre de pages	4
Volume	963
Edition	2
Les DOIs	https://doi.org/10.1063/1.2835915
Etat de la publication	Publié - 1 déc. 2007
Evénement	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Grèce Durée: 25 sept. 2007 → 30 sept. 2007

Une conférence

Une conférence	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Pays/Territoire	Grèce
La ville	Corfu
période	25/09/07 → 30/09/07

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10.1063/1.2835915

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@inproceedings{8e0659fba7e7406a8b101f0248c8999b,

title = "Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ",

abstract = "The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.",

keywords = "1,3-dipole, Nonlinear optics, Open shell, Second hyperpolarizability, Singlet diradical",

author = "Masayoshi Nakano and Ryohei Kishi and Akihito Takebe and Masahito Nate and Hideaki Takahashi and Takashi Kubo and Kenji Kamada and Koji Ohta and Beno{\^i}t Champagne and Edith Botek",

year = "2007",

month = dec,

day = "1",

doi = "10.1063/1.2835915",

language = "English",

isbn = "9780735404786",

volume = "963",

pages = "102--105",

booktitle = "AIP Conference Proceedings",

edition = "2",

note = "International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",

}

Nakano, M, Kishi, R, Takebe, A, Nate, M, Takahashi, H, Kubo, T, Kamada, K, Ohta, K, Champagne, B & Botek, E 2007, Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ. Dans AIP Conference Proceedings. 2 edn, VOL. 963, p. 102-105, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Grèce, 25/09/07. https://doi.org/10.1063/1.2835915

Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ. / Nakano, Masayoshi; Kishi, Ryohei; Takebe, Akihito et al.
AIP Conference Proceedings. Vol 963 2. Ed. 2007. p. 102-105.

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque

TY - GEN

T1 - Second hyperpolarizabilities (γ) of 1,3-dipole systems

T2 - International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007

AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Takebe, Akihito

AU - Nate, Masahito

AU - Takahashi, Hideaki

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

PY - 2007/12/1

Y1 - 2007/12/1

N2 - The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.

AB - The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.

KW - 1,3-dipole

KW - Nonlinear optics

KW - Open shell

KW - Second hyperpolarizability

KW - Singlet diradical

UR - http://www.scopus.com/inward/record.url?scp=71449122904&partnerID=8YFLogxK

U2 - 10.1063/1.2835915

DO - 10.1063/1.2835915

M3 - Conference contribution

AN - SCOPUS:71449122904

SN - 9780735404786

VL - 963

SP - 102

EP - 105

BT - AIP Conference Proceedings

Y2 - 25 September 2007 through 30 September 2007

ER -

Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

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