An experimental and theoretical study of the spectroscopic and thermodynamic properties of toluene

Abstract

Three experimental techniques – photoabsorption, photoelectron and photoion spectroscopy – have been combined with many-body Green's function calculations to investigate the spectroscopic and thermodynamic properties of toluene. The absolute photoabsorption cross section has been measured from the ionisation threshold to 350 Å using a double ion chamber and monochromated synchrotron radiation. Some of the structure has been arranged into Rydberg series. He I excited photoelectron spectra of toluene-h 8 and toluene-d 8 have been recorded and vibrational progressions have been observed in three bands. Fragmentation processes have been studied by measuring time-of-flight spectra and appearance energies have been determined for many small fragments, and the doubly-charged parent ion. The many-body Green's function approach, specially adapted for the outer valence region, has been used to calculate ionisation energies and pole strengths.