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The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states

Palmer, Michael H. ; Kivimäki, Antti LU ; Hoffmann, Søren Vrønning ; Jones, Nykola C. ; Coreno, Marcello ; de Simone, Monica ; Grazioli, Cesare ; Aitken, R. Alan ; Patterson, Iain L.J. and Perrault, Loëlia (2025) In Journal of Chemical Physics 162(3).
Abstract

Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods. The vibrational structure of the lowest three PES bands was analyzed by configuration interaction and density functional calculations, providing a detailed explanation of the observed profiles. Several vibrational bands in the VUV absorption spectrum showed a similar structure to the bands in the PES and were identified as Rydberg states.

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author
; ; ; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
162
issue
3
article number
034304
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:85215208611
  • pmid:39812269
ISSN
0021-9606
DOI
10.1063/5.0243859
language
English
LU publication?
yes
id
e66a4ce2-33fa-4dc4-8ef5-c984d0221490
date added to LUP
2025-04-09 11:29:16
date last changed
2025-06-04 15:32:33
@article{e66a4ce2-33fa-4dc4-8ef5-c984d0221490,
  abstract     = {{<p>Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods. The vibrational structure of the lowest three PES bands was analyzed by configuration interaction and density functional calculations, providing a detailed explanation of the observed profiles. Several vibrational bands in the VUV absorption spectrum showed a similar structure to the bands in the PES and were identified as Rydberg states.</p>}},
  author       = {{Palmer, Michael H. and Kivimäki, Antti and Hoffmann, Søren Vrønning and Jones, Nykola C. and Coreno, Marcello and de Simone, Monica and Grazioli, Cesare and Aitken, R. Alan and Patterson, Iain L.J. and Perrault, Loëlia}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{01}},
  number       = {{3}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states}},
  url          = {{http://dx.doi.org/10.1063/5.0243859}},
  doi          = {{10.1063/5.0243859}},
  volume       = {{162}},
  year         = {{2025}},
}