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

D. A. Shaw, D. M P Holland, M. A. MacDonald, M. A. Hayes, L. G. Shpinkova, E. E. Rennie, C. A F Johnson, J. E. Parker, W. Von Niessen

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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-h8 and toluene-d8 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.

Original languageEnglish
Pages (from-to)97-116
Number of pages20
JournalChemical Physics
Volume230
Issue number1
Publication statusPublished - 15 Apr 1998

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    Shaw, D. A., Holland, D. M. P., MacDonald, M. A., Hayes, M. A., Shpinkova, L. G., Rennie, E. E., Johnson, C. A. F., Parker, J. E., & Von Niessen, W. (1998). An experimental and theoretical study of the spectroscopic and thermodynamic properties of toluene. Chemical Physics, 230(1), 97-116.