Truncated Transition Densities for Analysis of (Nonlinear) Optical Properties of carbo-Chromophores
作者： Corentin Poidevin , Christine Lepetit , Nadia Ben Amor , Remi Chauvin
关键词: Atomic physics 、 Molecular electronic transition 、 Absorption spectroscopy 、 Transition dipole moment 、 Excited state 、 Dipole 、 Chemistry 、 Chromophore 、 Molecular orbital 、 Time-dependent density functional theory
摘要: The optical properties of several quadrupolar carbo-benzene derivatives are investigated at various levels calculation (TDDFT and CASPT2) analyzed using a new theoretical tool here disclosed: “visualization” the transition dipole moment from density truncated to main monoexcitations involved in electronic (TTD). experimental or calculated one-photon UV–visible absorption spectra fit with Gouterman model originally proposed for porphyrins, where first four excited states involve linear combinations same frontier molecular orbitals. relative intensities bands moments TTDs an analogy between porphyrins carbo-benzenes is argued. two-photon (TPA) cross section related third-order nonlinear response each two-photon-allowed state |f⟩ cont...
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