Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules

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Abstract

Using a sum-over-states procedure based on configuration interaction singles /6-311++G**, we have computed the sum-frequency hyperpolarizability βijk(-3ω;2ω,ω) of two small chiral molecules, R-monofluoro-oxirane and R-(+)-propylene oxide. Excitation energies were scaled to fit experimental UV-absorption data and checked with ab initio values from time-dependent density functional theory. The isotropic part of the computed hyperpolarizabilities, β̄(-3ω;2ω,ω), is much smaller than that reported previously from sum-frequency generation experiments on aqueous solutions of arabinose. Comparison is made with a single-centre chiral model. © 2000 Elsevier Science B.V.

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Champagne, B., Fischer, P., & Buckingham, A. D. (2000). Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules. Chemical Physics Letters, 331(1), 83–88. https://doi.org/10.1016/S0009-2614(00)01149-0

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