Quantum calculation of the second-order hyperpolarizability of chiral molecules in the "one-electron" model

Abstract : Quantum calculation of the hyperpolarizabilty tensor is carried out for chiral molecules displaying a "one-electron" chirality. Calculation is made possible by introducing a chiral perturbation term in the potential energy surface. We show that a one-electron chiral molecule is intrinsically nonlinear and diplays a nonzero electric chiral hyperpolarizability. Existence of magnetic contributions is discussed, and it is shown that higherorder perturbation terms are necessary to introduce such magnetic effects in the second-order hyperpolarizability. Cop. 2010 American Chemical Society.
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Submitted on : Wednesday, April 10, 2013 - 3:16:21 PM
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François Hache. Quantum calculation of the second-order hyperpolarizability of chiral molecules in the "one-electron" model. Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (37), pp.10277-10286. ⟨10.1021/jp105123m⟩. ⟨hal-00807879⟩

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