Spin state dependence of second hyperpolarizabilities of zethrenes

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

doi:10.1063/1.2997302

Spin state dependence of second hyperpolarizabilities of zethrenes

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

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference 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 language	English
Title of host publication	AIP Conference Proceedings
Pages	15-18
Number of pages	4
Volume	1046
DOIs	https://doi.org/10.1063/1.2997302
Publication status	Published - 1 Jan 2008

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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.",

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T1 - Spin state dependence of second hyperpolarizabilities of zethrenes

AU - Nakano, M.

AU - Kishi, R.

AU - Takebe, A.

AU - Nate, M.

AU - Takahashi, H.

AU - Kubo, T.

AU - Kamada, K.

AU - Ohta, K.

AU - Champagne, Benoît

AU - Botek, E.

PY - 2008/1/1

Y1 - 2008/1/1

N2 - 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.

AB - 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.

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BT - AIP Conference Proceedings

ER -

Spin state dependence of second hyperpolarizabilities of zethrenes

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