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Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation

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. (Contact us about this Publication)
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: Faculties > Sciences > School of Physical Sciences
Depositing User: Nigel Mason
Date Deposited: 03 Jul 2019 12:04 UTC
Last Modified: 03 Jul 2019 12:04 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/74683 (The current URI for this page, for reference purposes)
Mason, Nigel: https://orcid.org/0000-0002-4468-8324
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