title: 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 higher-order perturbation terms are necessary to introduce such magnetic effects in the second-order hyperpolarizability.
authors: Laboratoire d'Optique et Biosciences, Ecole Polytechnique/CNRS/INSERM, 91128 Palaiseau cedex, France. francois.hache@polytechnique.edu
authors: F
authors: F
authors: Hache
mesh_terms: D004583:Electrons; D008280:Magnetics; D056004:Molecular Dynamics Simulation; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D013267:Stilbenes / Q000737:chemistry*
chemical_list: D011108:Polymers; D013267:Stilbenes