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

Unit of theoretical and structural physico-chemistry

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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.

Original language	English
Title of host publication	AIP Conference Proceedings
Pages	102-105
Number of pages	4
Volume	963
Edition	2
DOIs	https://doi.org/10.1063/1.2835915
Publication status	Published - 1 Dec 2007
Event	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece Duration: 25 Sept 2007 → 30 Sept 2007

Conference

Conference	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/Territory	Greece
City	Corfu
Period	25/09/07 → 30/09/07

Keywords

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

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10.1063/1.2835915

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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. in AIP Conference Proceedings. 2 edn, vol. 963, pp. 102-105, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Greece, 25/09/07. https://doi.org/10.1063/1.2835915

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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Keywords

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