Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

The Journal of Chemical Physics
Jan P GötzeWalter Thiel

Abstract

We address the effects of using Cartesian or internal coordinates in the adiabatic Franck-Condon (AFC) and vertical Franck-Condon (VFC) approaches to electronic spectra. The adopted VFC approach is a simplified variant of the original approach [A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 151, 2125 (2004)], as we omit any contribution from normal modes with imaginary frequency. For our test molecules ranging from ethylene to flavin compounds, VFC offers several advantages over AFC, especially by preserving the properties of the FC region and by avoiding complications arising from the crossing of excited-state potential surfaces or from the failure of the harmonic approximation. The spectral quality for our target molecules is insensitive to the chosen approach. We also explore the effects of Duschinsky rotation and relate the need for internal coordinates to the absence of symmetry elements. When using Duschinsky rotation and treating larger systems without planar symmetry, internal coordinates are found to outperform Cartesian coordinates in the AFC spectral calculations.

References

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Citations

Nov 5, 2014·The Journal of Chemical Physics·Dennis BartonJohannes Neugebauer
Mar 5, 2016·The Journal of Chemical Physics·Alberto BaiardiVincenzo Barone
Mar 11, 2016·The Journal of Physical Chemistry. B·Mehdi Dolatabadi DavariUlrich Krauss
Sep 3, 2016·Journal of Chemical Theory and Computation·Javier Cerezo, Fabrizio Santoro
Oct 22, 2016·Chemical Reviews·Tim Stauch, Andreas Dreuw
Jul 8, 2015·Physical Chemistry Chemical Physics : PCCP·Shiladitya BanerjeePeter Saalfrank
Nov 9, 2018·Physical Chemistry Chemical Physics : PCCP·Kasper LinckeMogens Brøndsted Nielsen
Jan 21, 2016·Journal of Computational Chemistry·Julien RacineStéphane Humbel
Jun 10, 2018·The Journal of Chemical Physics·L GiacomozziM H Stockett
Nov 18, 2015·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Sep 13, 2014·The Journal of Physical Chemistry. B·Bora Karasulu, Walter Thiel
Aug 26, 2021·The Journal of Physical Chemistry. a·Nour MashmoushiW Scott Hopkins

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Software Mentioned

CAM
DUSHIN
FCClasses
RoLF

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