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• W2021628093 abstract "We investigate the intermolecular-interaction effects on the longitudinal second hyperpolarizabilities (γ) for π−π stacking dimers of π-conjugated cation monomers, C5H7+. Three types of geometrical configurations are examined to elucidate the relation between the longitudinal γ and the π−π orbital interaction in the perpendicular direction to the monomer plane. The γ values are calculated by the finite-field (FF) approach using several ab initio molecular orbital (MO) and density functional (DF) methods. The spatial contributions of electrons to γ are analyzed using the plots of the second hyperpolarizability (γ) densities, which are described by the third-order derivatives of the charge densities with respect to the applied electric fields. It is found that the relative phase relation between interacting upper and lower π-orbitals is closely related to the intermolecular-interaction effects on γ of a dimer. Namely, in-phase (bonding-like) π−π orbital interactions in the HOMO and HOMO−1 levels of a dimer tend to decrease the magnitude of γ density and then reduce the contribution to γ at the interacting sites. On the basis of this result, we discuss a novel guideline of controlling third-order nonlinear optical properties." @default.
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• W2021628093 date "2003-04-16" @default.
• W2021628093 modified "2023-09-27" @default.
• W2021628093 title "Density Analysis of Intermolecular Orbital-Interaction Effects on the Second Hyperpolarizabilities of π−π Stacking Dimers" @default.
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• W2021628093 doi "https://doi.org/10.1021/jp022558u" @default.
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