Spin state dependence of second hyperpolarizabilities of zethrenes

M. Nakano, R. Kishi, A. Takebe, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek

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

Abstract

The hybrid density functional theory calculations are applied to the elucidation of the relationship between the spin state and the second hyperpolarizabilities (γ) of diradical molecules, singlet and triplet zethrenes. The longitudinal γ values of singlet zethrenes with intermediate diradical character are found to be significantly reduced in the triplet state due to the Pauli principle, while the feature is reduced when increasing the length of middle ring regions, i.e., when increasing the diradical character.
Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages15-18
Number of pages4
Volume1046
DOIs
Publication statusPublished - 1 Jan 2008

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atomic energy levels
density functional theory
rings
molecules

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Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., ... Botek, E. (2008). Spin state dependence of second hyperpolarizabilities of zethrenes. In AIP Conference Proceedings (Vol. 1046, pp. 15-18) https://doi.org/10.1063/1.2997302
Nakano, M. ; Kishi, R. ; Takebe, A. ; Nate, M. ; Takahashi, H. ; Kubo, T. ; Kamada, K. ; Ohta, K. ; Champagne, B. ; Botek, E. / Spin state dependence of second hyperpolarizabilities of zethrenes. AIP Conference Proceedings. Vol. 1046 2008. pp. 15-18
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Nakano, M, Kishi, R, Takebe, A, Nate, M, Takahashi, H, Kubo, T, Kamada, K, Ohta, K, Champagne, B & Botek, E 2008, Spin state dependence of second hyperpolarizabilities of zethrenes. in AIP Conference Proceedings. vol. 1046, pp. 15-18. https://doi.org/10.1063/1.2997302

Spin state dependence of second hyperpolarizabilities of zethrenes. / Nakano, M.; Kishi, R.; Takebe, A.; Nate, M.; Takahashi, H.; Kubo, T.; Kamada, K.; Ohta, K.; Champagne, B.; Botek, E.

AIP Conference Proceedings. Vol. 1046 2008. p. 15-18.

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

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Nakano M, Kishi R, Takebe A, Nate M, Takahashi H, Kubo T et al. Spin state dependence of second hyperpolarizabilities of zethrenes. In AIP Conference Proceedings. Vol. 1046. 2008. p. 15-18 https://doi.org/10.1063/1.2997302