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Keywords:

  • ab initio calculations;
  • computer chemistry;
  • density functional calculations;
  • Franck–Condon factors;
  • UV/Vis spectroscopy
Thumbnail image of graphical abstract

Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones.