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Statistical analysis of electronic excitation processes: spatial location, compactness, charge transfer, and electron-hole correlation

We report the development of a set of excited-state analysis tools that are based on the construction of an effective exciton wavefunction and its statistical analysis in terms of spatial multipole moments. This construction does not only enable the quantification of the spatial location and compact...

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Bibliographic Details
Main Authors: Plasser, Felix (Author) , Thomitzni, Benjamin (Author) , Mewes, Stefanie (Author) , Wenzel, Jan (Author) , Rehn, Dirk R. (Author) , Wormit, Michael (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 29 June 2015
In: Journal of computational chemistry
Year: 2015, Volume: 36, Issue: 21, Pages: 1609-1620
ISSN:1096-987X
DOI:10.1002/jcc.23975
Online Access:Verlag, Volltext: http://dx.doi.org/10.1002/jcc.23975
Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23975/abstract
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Author Notes:Felix Plasser, Benjamin Thomitzni, Stefanie A. Bäppler, Jan Wenzel, Dirk R. Rehn, Michael Wormit, and Andreas Dreuw
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Summary:We report the development of a set of excited-state analysis tools that are based on the construction of an effective exciton wavefunction and its statistical analysis in terms of spatial multipole moments. This construction does not only enable the quantification of the spatial location and compactness of the individual hole and electron densities but also correlation phenomena can be analyzed, which makes this procedure particularly useful when excitonic or charge-resonance effects are of interest. The methods are first applied to bianthryl with a focus on elucidating charge-resonance interactions. It is shown how these derive from anticorrelations between the electron and hole quasiparticles, and it is discussed how the resulting variations in state characters affect the excited-state absorption spectrum. As a second example, cytosine is chosen. It is illustrated how the various descriptors vary for valence, Rydberg, and core-excited states, and the possibility of using this information for an automatic characterization of state characters is discussed.
Item Description:Gesehen am 12.12.2017
Physical Description:Online Resource
ISSN:1096-987X
DOI:10.1002/jcc.23975

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