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

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference 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 languageEnglish
Title of host publicationAIP Conference Proceedings
Pages102-105
Number of pages4
Volume963
Edition2
DOIs
Publication statusPublished - 1 Dec 2007
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Conference

ConferenceInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
CountryGreece
CityCorfu
Period25/09/0730/09/07

Fingerprint

molecular orbitals
dipoles
density functional theory
augmentation
molecules
electrons

Keywords

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

Cite this

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., ... Botek, E. (2007). Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ. In AIP Conference Proceedings (2 ed., Vol. 963, pp. 102-105) https://doi.org/10.1063/1.2835915
Nakano, Masayoshi ; Kishi, Ryohei ; Takebe, Akihito ; Nate, Masahito ; Takahashi, Hideaki ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith. / Second hyperpolarizabilities (γ) of 1,3-dipole systems : Diradical character dependence of γ. AIP Conference Proceedings. Vol. 963 2. ed. 2007. pp. 102-105
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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.",
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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

Second hyperpolarizabilities (γ) of 1,3-dipole systems : Diradical character dependence of γ. / Nakano, Masayoshi; Kishi, Ryohei; Takebe, Akihito; Nate, Masahito; Takahashi, Hideaki; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith.

AIP Conference Proceedings. Vol. 963 2. ed. 2007. p. 102-105.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

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

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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

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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.

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KW - Nonlinear optics

KW - Open shell

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Nakano M, Kishi R, Takebe A, Nate M, Takahashi H, Kubo T et al. Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ. In AIP Conference Proceedings. 2 ed. Vol. 963. 2007. p. 102-105 https://doi.org/10.1063/1.2835915