title: Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory.
abstract: A new approach for the calculation of resonance Raman spectra is presented. The new method is based on dynamic polarizabilities from real-time time-dependent density functional theory, and its estimations are compared to two established techniques for the prediction of resonance Raman spectra. These established methods either use dynamic polarizabilities from linear-response time-dependent density functional theory or employ excited-state gradients. The three different ways to calculate resonance Raman spectra are investigated using the example of ortho-nitrophenol. The three methods give very similar results, respectively, for the four different exchange-correlation functionals applied. Thus, the new approach is validated for the calculation of resonance Raman intensities and advantages as well as disadvantages are discussed.
authors: Institute of Physical Chemistry, Friedrich-Schiller-University Jena, Helmholtzweg 4, 07743 Jena, Germany.
authors: Martin
authors: M
authors: Thomas
authors: Federico
authors: F
authors: Latorre
authors: Philipp
authors: P
authors: Marquetand
mesh_terms: D009596:Nitrophenols / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013997:Time Factors
chemical_list: D009596:Nitrophenols; C045573:2-nitrophenol