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

S. Sério (1) , Y. Nunes (1) , S.V. Hoffman (2) , N.J. Mason (3) , Denis Duflot (4) , Paulo Limão-Vieira (1)

1 CEFITEC - Centro de Física e Investigação Tecnológica [Lisboa]
2 ISA - Centre for Storage Ring Facilities [Aarhus]
3 Dept. of Physics and Astronomy
4 PhLAM - Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523

We present high resolution VUV photoabsorption spectra of 1,4-pentadiene, C(5)H(8), 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, C(5)H(8), 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).

Domaines: Chimie théorique et/ou physique

S. Sério, Y. Nunes, S.V. Hoffman, N.J. Mason, Denis Duflot, et al.. Electronic state spectroscopy of 1,4-pentadiene as studied by VUV photoabsorption spectroscopy and ab initio calculations.. Journal of Physical Chemistry A, 2012, 116 (31), pp.8176-84. ⟨10.1021/jp305905j⟩. ⟨hal-00880634⟩