Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems

T. Yamada, Y. Inoue, B. Champagne, M. Nakano

Research output: Contribution to journalArticle

Abstract

We investigate the correlation between the diradical characters and the second hyperpolarizabilities (γ) of several transition-metal heterodinuclear systems using the spin-unrestricted coupled-cluster method. Due to asymmetry, the longitudinal γ values are enhanced by the primary contribution of the dσ electrons with intermediate diradical character. In particular, large enhancements of γ amplitudes and/or change of signs are found for the systems composed of different group metal atoms due to the large asymmetric charge distribution originating from the difference in their ionization potentials. This result indicates a possibility of a novel class of efficient nonlinear optical materials based on transition-metal heterodinuclear complexes.
Original languageEnglish
Pages (from-to)73-77
Number of pages5
JournalChemical Physics Letters
Volume579
DOIs
Publication statusPublished - 30 Jul 2013

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Transition metals
Optical properties
transition metals
optical properties
Optical materials
Ionization potential
Charge distribution
Coordination Complexes
optical materials
ionization potentials
charge distribution
Metals
asymmetry
Atoms
Electrons
augmentation
metals
atoms
electrons

Cite this

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abstract = "We investigate the correlation between the diradical characters and the second hyperpolarizabilities (γ) of several transition-metal heterodinuclear systems using the spin-unrestricted coupled-cluster method. Due to asymmetry, the longitudinal γ values are enhanced by the primary contribution of the dσ electrons with intermediate diradical character. In particular, large enhancements of γ amplitudes and/or change of signs are found for the systems composed of different group metal atoms due to the large asymmetric charge distribution originating from the difference in their ionization potentials. This result indicates a possibility of a novel class of efficient nonlinear optical materials based on transition-metal heterodinuclear complexes.",
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Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems. / Yamada, T.; Inoue, Y.; Champagne, B.; Nakano, M.

In: Chemical Physics Letters, Vol. 579, 30.07.2013, p. 73-77.

Research output: Contribution to journalArticle

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AU - Yamada, T.

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