@article{7901a5dad0834df387d0120dc18565d1,
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.",
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.",
keywords = "Configuration interaction, Coupled-cluster methods, Density functional theory, Excitation energies, Rydberg states, Vacuum ultraviolet radiation, Synchrotrons, Absorption spectroscopy, Photoelectron spectroscopy, Photoionization",
author = "Palmer, {Michael H.} and Antti Kivim{\"a}ki and Hoffmann, {S{\o}ren V.} and Jones, {Nykola C.} and Marcello Coreno and {de Simone}, Monica and Cesare Grazioli and Aitken, {R Alan} and Patterson, {Iain L. J.} and Lo{\"e}lia Perrault",
note = "Funding: Authors acknowledge (a) the ISA, Department of Physics and Astronomy, Aarhus University, for the beam time on the AU-UV beam line in ASTRID2; (b) the MAX IV Laboratory for time on Beamline FinEstBeAMS under in-house proposal Grant No. 20240972; and (c) supercomputing facilities at the University of Edinburgh (Eddie3) and Edinburgh Parallel Computing Center (Cirrus) for support. We thank Kirill Chernenko for assistance in the experiments performed at the FinEstBeAMS beamline. Research conducted at MAX IV, a Swedish national user facility, was supported by the Swedish Research Council under Contract No. 2018-07152, the Swedish Governmental Agency for Innovation Systems under Contract No. 2018-04969, and Formas under Contract No. 2019-02496. Plotting using Origin 7.0;53 MOs were drawn using GaussView;54 AIM densities were evaluated using AIMQB; and the authors thank T. A. Keith for providing this software.51 ",
year = "2025",
month = jan,
day = "15",
doi = "10.1063/5.0243859",
language = "English",
volume = "162",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "3",
}