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Dissociation of cyclopropane in double ionization continuum

Oghbaie, Shabnam LU ; Gisselbrecht, Mathieu LU ; Månsson, Erik LU ; Laksman, Joakim LU ; Strahlman, Christian LU ; Sankari, Anna LU and Ristinmaa Sörensen, Stacey LU (2017) In Physical chemistry chemical physics : PCCP 19(30). p.19631-19639
Abstract
Dissociative double photoionization of cyclopropane is studied in the inner-valence region using tunable synchrotron radiation. With the aid of ab initio quantum chemical calculations the energies of dication states and their favoured fragmentation pathways are determined. These are compared to the experimental appearance energies of two-body fragmentation processes and to the kinetic energy released upon dissociation. Photon energy dependent state-selective dissociation in the 25–35 eV range is found. Calculations of dissociation pathways suggest that cyclopropane ring-deformation is selectively triggered at certain photon energies. The calculations suggest that initial ring deformation essentially determines the population of different... (More)
Dissociative double photoionization of cyclopropane is studied in the inner-valence region using tunable synchrotron radiation. With the aid of ab initio quantum chemical calculations the energies of dication states and their favoured fragmentation pathways are determined. These are compared to the experimental appearance energies of two-body fragmentation processes and to the kinetic energy released upon dissociation. Photon energy dependent state-selective dissociation in the 25–35 eV range is found. Calculations of dissociation pathways suggest that cyclopropane ring-deformation is selectively triggered at certain photon energies. The calculations suggest that initial ring deformation essentially determines the population of different dication states that function as gateways for particular dissociation channels. The measurements show that stepwise ionization processes populate dissociative 3e′−2 states via ring-opening and Jahn–Teller active states at photon energies below the double-ionization threshold. For energies above the double-ionization threshold the kinematics indicate that double ionization takes place predominantly within the Franck–Condon region populating 3e′−1 1e′′−1 states. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Jahn-Teller distortion, Double ionization, Dissociation, H-migration, symmetry breaking
in
Physical chemistry chemical physics : PCCP
volume
19
issue
30
pages
19631 - 19639
publisher
The Royal Society of Chemistry
external identifiers
  • scopus:85027343466
ISSN
1463-9084
DOI
10.1039/C7CP01667K
language
English
LU publication?
yes
id
7e331737-355e-4e04-92d2-ded97b7eeb3d
date added to LUP
2017-04-27 10:32:52
date last changed
2017-09-03 05:21:36
@article{7e331737-355e-4e04-92d2-ded97b7eeb3d,
  abstract     = {Dissociative double photoionization of cyclopropane is studied in the inner-valence region using tunable synchrotron radiation. With the aid of ab initio quantum chemical calculations the energies of dication states and their favoured fragmentation pathways are determined. These are compared to the experimental appearance energies of two-body fragmentation processes and to the kinetic energy released upon dissociation. Photon energy dependent state-selective dissociation in the 25–35 eV range is found. Calculations of dissociation pathways suggest that cyclopropane ring-deformation is selectively triggered at certain photon energies. The calculations suggest that initial ring deformation essentially determines the population of different dication states that function as gateways for particular dissociation channels. The measurements show that stepwise ionization processes populate dissociative 3e′−2 states via ring-opening and Jahn–Teller active states at photon energies below the double-ionization threshold. For energies above the double-ionization threshold the kinematics indicate that double ionization takes place predominantly within the Franck–Condon region populating 3e′−1 1e′′−1 states.},
  author       = {Oghbaie, Shabnam and Gisselbrecht, Mathieu and Månsson, Erik and Laksman, Joakim and Strahlman, Christian and Sankari, Anna and Ristinmaa Sörensen, Stacey},
  issn         = {1463-9084},
  keyword      = {Jahn-Teller distortion,Double ionization,Dissociation,H-migration,symmetry breaking},
  language     = {eng},
  number       = {30},
  pages        = {19631--19639},
  publisher    = {The Royal Society of Chemistry},
  series       = {Physical chemistry chemical physics : PCCP},
  title        = {Dissociation of cyclopropane in double ionization continuum},
  url          = {http://dx.doi.org/10.1039/C7CP01667K},
  volume       = {19},
  year         = {2017},
}