期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3675848
关键词
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资金
- European Commission
- F.R.I.A. (Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture)
- CNRS (Chemistry department)
- F.R.S.-FRFC [2.4.617.07.F]
- FUNDP
Hyper-Rayleigh scattering (HRS) experiments and quantum chemical calculations are combined to investigate the second-order nonlinear optical responses of a series of reference molecules, namely, carbon tetrachloride, chloroform, trichloroacetonitrile, acetonitrile, and dichloromethane. The multipolar decomposition of the first hyperpolarizability tensor through the use of the spherical harmonics formalism is employed to highlight the impact of the symmetry of the molecular scatterers on their nonlinear optical responses. It is demonstrated that HRS is a technique of choice to probe the molecular symmetry of the compounds. Coupled-cluster calculations performed at the coupled-cluster level with singles, doubles, and perturbative triples in combination with highly extended basis sets and including environment effects by using the polarizable continuum model qualitatively reproduce the molecular first hyperpolarizabilities and depolarization ratios of the molecular scatterers. (C) 2012 American Institute of Physics. [doi:10.1063/1.3675848]
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