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.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (10)
Michael H. Palmer
School of Chemistry, University of Edinburgh 1 , Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland,
Antti Kivimäki
MAX IV Laboratory, Lund University 2 , SE-22100 Lund,
Søren Vrønning Hoffmann
ISA, Department of Physics and Astronomy, Aarhus University 2 , Ny Munkegade 120, DK-8000 Aarhus C,
Nykola C. Jones
ISA, Department of Physics and Astronomy, Aarhus University 2 , Ny Munkegade 120, DK-8000 Aarhus C,
Marcello Coreno
CNR–Istituto di Struttura della Materia (ISM), Basovizza, Trieste 34149, Italy
Monica de Simone
IOM-CNR, Istituto Officina dei Materiali 4 , Basovizza SS-14, Km 163.5, 34149 Trieste,
Cesare Grazioli
CNR–Istituto Officina dei Materiali (IOM), Basovizza, Trieste 34149, Italy
R. Alan Aitken
School of Chemistry, University of St Andrews 5 , North Haugh, St Andrews, Fife KY16 9ST, Scotland,
Iain L. J. Patterson
School of Chemistry, University of St Andrews 5 , North Haugh, St Andrews, Fife KY16 9ST, Scotland,
Loëlia Perrault
School of Chemistry, University of St Andrews 6 , North Haugh, Fife, St Andrews KY16 9ST,