de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons58585

Götze,  J. P.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58667

Karasulu,  Bora
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Götze, J. P., Karasulu, B., & Thiel, W. (2013). 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, 139: 234108, pp. 234108. doi:10.1063/1.4844055.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0018-B28D-3
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.