Related Experiment Video
Updated: May 14, 2026

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory
Martin Thomas1, Federico Latorre, Philipp Marquetand
1Institute of Physical Chemistry, Friedrich-Schiller-University Jena, Helmholtzweg 4, 07743 Jena, Germany.
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.
More Related Videos
Related Concept Videos
Raman Spectroscopy: Overview
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
NMR Spectroscopy of Aromatic Compounds
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
¹H NMR of Labile Protons: Temporal Resolution
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...

