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Valence photoionization and photoelectron-photoion coincidence (PEPICO) study of molecular LiCl and Li2Cl2

Patanen, M.; Borve, K. J.; Kettunen, J. A.; Urpelainen, Samuli LU ; Huttula, M.; Aksela, H. and Aksela, S. (2012) In Journal of Electron Spectroscopy and Related Phenomena 185(8-9). p.285-293
Abstract
Molecular LiCl and Li2Cl2 have been studied in the vapor phase with valence photoelectron and photoelectron-photoion coincidence spectroscopies. These two techniques determine the binding energies in fundamentally different ways. Binding energies obtained from photoelectron spectra are usually taken as the vertical ionization energies of the corresponding electronic states. In cases with several overlapping bands, corresponding to different electronic states, the coincidence measurement can separate the bands if the respective final states fragment differently. This applies well to the monomer case. To facilitate the determination of state-specific ionization energies in the dimeric molecule, a theoretical Franck-Condon analysis has been... (More)
Molecular LiCl and Li2Cl2 have been studied in the vapor phase with valence photoelectron and photoelectron-photoion coincidence spectroscopies. These two techniques determine the binding energies in fundamentally different ways. Binding energies obtained from photoelectron spectra are usually taken as the vertical ionization energies of the corresponding electronic states. In cases with several overlapping bands, corresponding to different electronic states, the coincidence measurement can separate the bands if the respective final states fragment differently. This applies well to the monomer case. To facilitate the determination of state-specific ionization energies in the dimeric molecule, a theoretical Franck-Condon analysis has been carried out. Moreover, ab initio coupled-cluster and density-functional-theory calculations have been used to analyze the fragmentation pattern based on asymptotic dissociation energies. The fragmentation pattern is largely common to all the accessible valence-ionized states of the chiller, consistent with rapid conversion to the ionic ground state before fragmentation. However, the highest-lying state of Li2Cl2+, (2)A(g). shows enhanced propensity for Li+ as dissociation product. (C) 2012 Elsevier B.V. All rights reserved. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
keywords
Gas phase, LiCl: Li2Cl2, Photoelectron spectroscopy, PEPICO, Fragmentation, Ab initio calculations
in
Journal of Electron Spectroscopy and Related Phenomena
volume
185
issue
8-9
pages
285 - 293
publisher
Elsevier
external identifiers
  • wos:000308627700015
  • scopus:84865045853
ISSN
0368-2048
DOI
10.1016/j.elspec.2012.05.004
language
English
LU publication?
yes
id
07c14ff7-f3f8-4d14-9648-b9ed11b7185c (old id 3139280)
date added to LUP
2012-11-26 12:06:44
date last changed
2017-01-01 05:56:15
@article{07c14ff7-f3f8-4d14-9648-b9ed11b7185c,
  abstract     = {Molecular LiCl and Li2Cl2 have been studied in the vapor phase with valence photoelectron and photoelectron-photoion coincidence spectroscopies. These two techniques determine the binding energies in fundamentally different ways. Binding energies obtained from photoelectron spectra are usually taken as the vertical ionization energies of the corresponding electronic states. In cases with several overlapping bands, corresponding to different electronic states, the coincidence measurement can separate the bands if the respective final states fragment differently. This applies well to the monomer case. To facilitate the determination of state-specific ionization energies in the dimeric molecule, a theoretical Franck-Condon analysis has been carried out. Moreover, ab initio coupled-cluster and density-functional-theory calculations have been used to analyze the fragmentation pattern based on asymptotic dissociation energies. The fragmentation pattern is largely common to all the accessible valence-ionized states of the chiller, consistent with rapid conversion to the ionic ground state before fragmentation. However, the highest-lying state of Li2Cl2+, (2)A(g). shows enhanced propensity for Li+ as dissociation product. (C) 2012 Elsevier B.V. All rights reserved.},
  author       = {Patanen, M. and Borve, K. J. and Kettunen, J. A. and Urpelainen, Samuli and Huttula, M. and Aksela, H. and Aksela, S.},
  issn         = {0368-2048},
  keyword      = {Gas phase,LiCl: Li2Cl2,Photoelectron spectroscopy,PEPICO,Fragmentation,Ab initio calculations},
  language     = {eng},
  number       = {8-9},
  pages        = {285--293},
  publisher    = {Elsevier},
  series       = {Journal of Electron Spectroscopy and Related Phenomena},
  title        = {Valence photoionization and photoelectron-photoion coincidence (PEPICO) study of molecular LiCl and Li2Cl2},
  url          = {http://dx.doi.org/10.1016/j.elspec.2012.05.004},
  volume       = {185},
  year         = {2012},
}