Electronic state spectroscopy of 1,4-Pentadiene as studied by VUV photoabsorption spectroscopy and ab initio calculations

Sério, S.; Nunes, Y.; Hoffmann, S. V.; Mason, N. J.; Duflot, D. and Limão-Vieira, P. (2012). Electronic state spectroscopy of 1,4-Pentadiene as studied by VUV photoabsorption spectroscopy and ab initio calculations. The Journal of Physical Chemistry A, 116(31) pp. 8176–8184.

DOI: https://doi.org/10.1021/jp305905j

Abstract

We present high resolution VUV photoabsorption spectra of 1,4-pentadiene, C₅H₈, over the wavelength range 115−247 nm (10.8−5.0 eV). These spectra reveal several new features not previously reported in the literature. These measurements are complemented by the first ab initio calculations for the three most abundant conformational isomers of 1,4-pentadiene, C₅H₈, which we then use in the assignment of valence and Rydberg transitions. Calculations of the two lowest energy ionic states of 1,4-pentadiene are also presented and compared with the experimental data available in the literature. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of 1,4-pentadiene in the upper stratosphere (20−50 km).

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