Abstract
The second hyperpolarizability (γ) of the allyl cation is analyzed in terms of the virtual excitation processes by the numerical Liouville approach (NLA). The influence of molecular geometry on γ is investigated. The results indicate that molecular geometry affects the magnitude and sign of γ and that three types of virtual excitation process exhibit remarkably different dependence on the molecular geometry. A negative γ for C 2v geometry without bond alternation is shown to be converted to a positive γ for bond-alternated geometry. Implications of the results are discussed in relation to a polymeric system with a charged defect.
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