Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Sankari, Anna LU ; Stråhlman, Christian LU ; Sankari, Rami LU ; Partanen, Leena ; Laksman, Joakim LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland LU ; Malmqvist, Per Åke LU and Sorensen, Stacey L. LU
(2020)
In Journal of Chemical Physics
152(7).
- Abstract
In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to connect electronic decay from core-excited states, electronic transitions between ionic states, and dissociation of the molecular ion. To this end, we calculate the minimum energy dissociation path of the core-excited molecule and the potential energy surfaces of the molecular ion. Our measurements highlight the role of ultra-fast nuclear motion in the 1a1-14a1 core-excited molecule in the production of fragment ions. OH+ fragments... (More)
In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to connect electronic decay from core-excited states, electronic transitions between ionic states, and dissociation of the molecular ion. To this end, we calculate the minimum energy dissociation path of the core-excited molecule and the potential energy surfaces of the molecular ion. Our measurements highlight the role of ultra-fast nuclear motion in the 1a1-14a1 core-excited molecule in the production of fragment ions. OH+ fragments dominate for spectator Auger decay. Complete atomization after sequential fragmentation is also evident through detection of slow H+ fragments. Additional measurements of the non-resonant Auger decay of the core-ionized molecule (1a1-1) to the lower-energy dication states show that the formation of the OH+ + H+ ion pair dominates, whereas sequential fragmentation OH+ + H+ → O + H+ + H+ is observed for transitions to higher dication states, supporting previous theoretical investigations.
(Less)
- author
- Sankari, Anna
LU
; Stråhlman, Christian
LU
; Sankari, Rami
LU
; Partanen, Leena
; Laksman, Joakim
LU
; Kettunen, J. Antti
; Galván, Ignacio Fdez
; Lindh, Roland
LU
; Malmqvist, Per Åke
LU
and Sorensen, Stacey L.
LU
- organization
- publishing date
- 2020-02-21
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 152
- issue
- 7
- article number
- 074302
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:85079755539
- pmid:32087651
- ISSN
- 0021-9606
- DOI
- 10.1063/1.5141414
- language
- English
- LU publication?
- yes
- id
- 9001c499-ad72-47dd-ac01-9fbf57ffd181
- date added to LUP
- 2020-03-11 12:32:52
- date last changed
- 2024-04-03 04:27:16
@article{9001c499-ad72-47dd-ac01-9fbf57ffd181,
abstract = {{<p>In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to connect electronic decay from core-excited states, electronic transitions between ionic states, and dissociation of the molecular ion. To this end, we calculate the minimum energy dissociation path of the core-excited molecule and the potential energy surfaces of the molecular ion. Our measurements highlight the role of ultra-fast nuclear motion in the 1<i>a</i><sub>1</sub><sup>-1</sup>4<i>a</i><sub>1</sub> core-excited molecule in the production of fragment ions. OH<sup>+</sup> fragments dominate for spectator Auger decay. Complete atomization after sequential fragmentation is also evident through detection of slow H<sup>+</sup> fragments. Additional measurements of the non-resonant Auger decay of the core-ionized molecule (1<i>a</i><sub>1</sub><sup>-1</sup>) to the lower-energy dication states show that the formation of the OH<sup>+</sup> + H<sup>+</sup> ion pair dominates, whereas sequential fragmentation OH<sup>+</sup> + H<sup>+</sup> → O + H<sup>+</sup> + H<sup>+</sup> is observed for transitions to higher dication states, supporting previous theoretical investigations.</p>}},
author = {{Sankari, Anna and Stråhlman, Christian and Sankari, Rami and Partanen, Leena and Laksman, Joakim and Kettunen, J. Antti and Galván, Ignacio Fdez and Lindh, Roland and Malmqvist, Per Åke and Sorensen, Stacey L.}},
issn = {{0021-9606}},
language = {{eng}},
month = {{02}},
number = {{7}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Non-radiative decay and fragmentation in water molecules after 1<i>a</i><sub>1</sub><sup>-1</sup>4<i>a</i><sub>1</sub> excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy}},
url = {{https://lup.lub.lu.se/search/files/98474779/Non_radiative_decay_and_fragmentation_in_water_after_O_1s_ionization_and_O_1s_4a_1_excitation_studied_by_electron_energy_resolved_electron_ion_coincid.pdf}},
doi = {{10.1063/1.5141414}},
volume = {{152}},
year = {{2020}},
}