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
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 s...
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| Veröffentlicht in: | The Journal of chemical physics 2025-01, Vol.162 (3) |
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| container_title | The Journal of chemical physics |
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| creator | Palmer, Michael H. Kivimäki, Antti Hoffmann, Søren Vrønning Jones, Nykola C. Coreno, Marcello de Simone, Monica Grazioli, Cesare Aitken, R. Alan Patterson, Iain L. J. Perrault, Loëlia |
| description | 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. |
| doi_str_mv | 10.1063/5.0243859 |
| format | Article |
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| source | AIP Journals Complete |
| subjects | Absorption spectra Band spectra Banded structure Configuration interaction Density Electron states Photoelectrons Photoionization Rydberg states Ultraviolet absorption Ultraviolet spectra |
| 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 |
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