https://doi.org/10.1140/epjd/e2017-80178-6
Regular Article
Comprehensive vibrational analysis of CO2 based on a polyad-preserving model*,**
1 Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Aptdo. Postal 70-543, 04510 México, DF, Mexico
2 Dpto. Ciencias Integradas, Universidad de Huelva, Unidad Asociada GIFMAN-UHU IEM-CSIC, 21071 Huelva, Spain
3 Instituto Universitario “Carlos I” de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain
a
e-mail: miguel.carvajal@dfa.uhu.es
Received: 15 March 2017
Published online: 9 June 2017
We present a polyad-preserving algebraic approach to molecular structure and, as an application, we fit the model parameters to reproduce an extensive experimental data set of vibrational energies of carbon dioxide in its ground electronic state. The data set includes levels with vibrational angular momentum ℓ = 1,...,6 and some recently obtained term values that have not been previously considered. The obtained results are close to experimental uncertainty and we compare the results obtained making use of the three most common polyad schemes that can be found in the literature for this molecular species.
Contribution to the Topical Issue: “Dynamics of Molecular Systems (MOLEC 2016)”, edited by Alberto Garcia-Vela, Luis Banares and Maria Luisa Senent.
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjd/e2017-80178-6
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2017
