Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system

M. Nakano, T. Nitta, K. Yamaguchi, B. Champagne, E. Botek

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The spin multiplicity effects on the second hyperpolarizability (γ) are investigated for a small-size open-shell neutral conjugated model, the CH radical, in the doublet, quartet, and sextet states by using several ab initio molecular orbital and density functional theory methods. The spatial contributions of total, α- and β-electrons to γ are examined to characterize the spin polarization and electron correlation effects on γ. It turns out that the second hyperpolarizability increases with the spin multiplicity, suggesting the interest of designing spin-enhanced nonlinear optical (NLO) systems based on open-shell neutral organic compounds, which also present the possibility of spin control of the NLO properties.
langue originaleAnglais
Pages (de - à)4105-4111
Nombre de pages7
journalJournal of physical chemistry A
Volume108
Numéro de publication18
Les DOIs
étatPublié - 6 mai 2004

Empreinte digitale

Electron correlations
Spin polarization
Molecular orbitals
Organic compounds
Optical systems
Density functional theory
Optical properties
Electrons
organic compounds
molecular orbitals
electrons
methylidyne
density functional theory
optical properties
polarization

Citer ceci

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abstract = "The spin multiplicity effects on the second hyperpolarizability (γ) are investigated for a small-size open-shell neutral conjugated model, the CH radical, in the doublet, quartet, and sextet states by using several ab initio molecular orbital and density functional theory methods. The spatial contributions of total, α- and β-electrons to γ are examined to characterize the spin polarization and electron correlation effects on γ. It turns out that the second hyperpolarizability increases with the spin multiplicity, suggesting the interest of designing spin-enhanced nonlinear optical (NLO) systems based on open-shell neutral organic compounds, which also present the possibility of spin control of the NLO properties.",
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Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system. / Nakano, M.; Nitta, T.; Yamaguchi, K.; Champagne, B.; Botek, E.

Dans: Journal of physical chemistry A, Vol 108, Numéro 18, 06.05.2004, p. 4105-4111.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system

AU - Nakano, M.

AU - Nitta, T.

AU - Yamaguchi, K.

AU - Champagne, B.

AU - Botek, E.

PY - 2004/5/6

Y1 - 2004/5/6

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