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

Champagne, Benoît; Fischer, Peer; Buckingham, A. David

doi:10.1016/S0009-2614(00)01149-0

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

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Fischer, Peer
Max Planck Institute for Medical Research, Max Planck Society;

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引用

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. doi:10.1016/S0009-2614(00)01149-0.

引用: https://hdl.handle.net/21.11116/0000-000A-F3D9-F

要旨

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, , 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.