Serralheiro, C., Duflot, D., Da Silva, F.F., Hoffmann, S.V., Jones, N.C., Mason, Nigel, Mendes, B., Limão-Vieira, P. (2015) Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation. Journal of Physical Chemistry A, 119 (34). pp. 9059-9069. ISSN 1089-5639. (doi:10.1021/acs.jpca.5b05080) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:74683)
| The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. | |
| Official URL: https://doi.org/10.1021/acs.jpca.5b05080 |
Abstract
The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0-10.8 eV energy range, with absolute cross-section measurements derived. We present the first set of ab initio calculations (vertical energies and oscillator strengths), which we use in the assignment of valence and Rydberg transitions of the toluene molecule. The spectrum reveals several new features not previously reported in the literature, with particular relevance to 7.989 and 8.958 eV, which are here tentatively assigned to the π∗(17a′) ← σ(15a′) and 1π∗(10a″) ← 1π(14a′) transitions, respectively. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of toluene in the upper stratosphere (20-50 km).
| Item Type: | Article |
|---|---|
| DOI/Identification number: | 10.1021/acs.jpca.5b05080 |
| Uncontrolled keywords: | Photolysis, Radiation, Synchrotron radiation, Toluene, Ab initio calculations, Absolute cross sections, Electronic spectroscopy, Oscillator strengths, Photoabsorption cross sections, Photoabsorption spectroscopy, Rydberg transitions, Vacuum ultraviolets, Calculations, toluene, atmosphere, chemistry, electron, photolysis, quantum theory, radiation absorption, synchrotron, ultraviolet radiation, ultraviolet spectrophotometry, vacuum, Absorption, Radiation, Atmosphere, Electrons, Photolysis, Quantum Theory, Spectrophotometry, Ultraviolet, Synchrotrons, Toluene, Ultraviolet Rays, Vacuum |
| Divisions: | Divisions > Division of Natural Sciences > Physics and Astronomy |
| Depositing User: | Nigel Mason |
| Date Deposited: | 03 Jul 2019 12:04 UTC |
| Last Modified: | 05 Nov 2024 12:37 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/74683 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Mason, Nigel.
| Creator's ORCID: |
 https://orcid.org/0000-0002-4468-8324
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| CReDIT Contributor Roles: |
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