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  Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles

Arbelo-González, W., Crespo-Otero, R., & Barbatti, M. (2016). Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation, 12(10), 5037-5049. doi:10.1021/acs.jctc.6b00704.

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ct6b00704_si_001.pdf (Supplementary material), 639KB
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Arbelo-González, Wilmer1, Author           
Crespo-Otero, Rachel2, Author
Barbatti, Mario3, 4, Author           
Affiliations:
1Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1950289              
2School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom, ou_persistent22              
3Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              
4Aix Marseille Univ, CNRS, ICR, Marseille, France, ou_persistent22              

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 Abstract: Semiclassical methods to simulate both steady and time-resolved photoelectron spectra are presented. These approaches provide spectra with absolute band shapes and vibrational broadening beyond the Condon approximation, using an ensemble of nuclear configurations built either via distribution samplings or nonadiabatic dynamics simulations. Two models to account for the electron kinetic energy modulation due to vibrational overlaps between initial and final states are discussed. As illustrative examples, the steady photoelectron spectra of imidazole and adenine and the time- and kinetic-energy-resolved photoelectron spectrum of imidazole were simulated within the frame of time-dependent density functional theory. While for steady spectra only electrons ejected with maximum allowed kinetic energy need to be considered, it is shown that to properly describe time-resolved spectra, electrons ejected with low kinetic energies must be considered in the simulations as well. The results also show that simulations based either on full computation of photoelectron cross section or on simple Dyson orbital norms provide results of similar quality.

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Language(s): eng - English
 Dates: 2016-07-142016-09-022016-10-11
 Publication Status: Issued
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b00704
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 12 (10) Sequence Number: - Start / End Page: 5037 - 5049 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832