https://doi.org/10.1140/epjd/e2007-00180-y
Molecular-beam scattering and pressure broadening cross sections for the acetylene-neon system
1
Laboratoire de Physique des Atomes Lasers Molécules et Surfaces (UMR-CNRS 6627), Université de Rennes I, Campus de Beaulieu, 35042 Rennes Cedex, France
2
Dipartimento di Ingegneria Civile ed Ambientale, Universita' di Perugia, Perugia, Italy
3
Dipartimento di Chimica, Universita' di Perugia, Perugia, Italy
4
Laboratoire de Spectroscopie Moléculaire, Facultés Universitaires Notre-Dame de la Paix, 5000 Namur, Belgium
5
Instituto de Matemáticas y Física Fundamental, CSIC, c/ Serrano 123, 28006 Madrid, Spain
Corresponding author: a franck.thibault@univ-rennes1.fr
Received:
21
March
2007
Published online:
1
June
2007
Integral cross sections and pressure broadening coefficients have been measured for the acetylene — neon system by a molecular beam scattering technique and by high infrared resolution spectroscopy, respectively. We have performed quantal calculations using an ab-initio potential energy surface (PES) [J. Chem. Phys. 109, 8968 (1998)]. Results are found to be in good agreement with both measured integral cross sections and pressure broadening coefficients for the two temperatures investigated (173 and 298 K). We have also derived a semi-empirical PES parameterized using an atom-bond pairwise additive scheme. This PES shows an isotropic component in agreement with the ab-initio calculation, reproduces the scattering data but it only leads to a reasonable agreement for the pressure broadening coefficients.
PACS: 31.50.-x – Potential energy surfaces / 33.15.Bh – General molecular conformation and symmetry; stereochemistry / 33.20.Ea – Infrared spectra / 33.70.-w – Intensities and shapes of molecular spectral lines and bands
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
