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

Research output: Contribution to journalArticle

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.
Original languageEnglish
Pages (from-to)4105-4111
Number of pages7
JournalJournal of physical chemistry A
Volume108
Issue number18
DOIs
Publication statusPublished - 6 May 2004

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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

Cite this

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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.

In: Journal of physical chemistry A, Vol. 108, No. 18, 06.05.2004, p. 4105-4111.

Research output: Contribution to journalArticle

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

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