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Computing UV/vis spectra from the adiabatic and vertical franck-condon schemes with the use of cartesian and internal coordinates
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Götze, Jan P., Karasulu, Bora and Thiel, Walter (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 (23). 234108. doi:10.1063/1.4844055 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4844055
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.
Item Type: | Journal Article | ||||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | December 2013 | ||||||||
Dates: |
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Volume: | 139 | ||||||||
Number: | 23 | ||||||||
Article Number: | 234108 | ||||||||
DOI: | 10.1063/1.4844055 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access |
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