RT Journal Article
T1 Algebraic vibrational description of the symmetric isotopologues of CO2: (13)C(16)O2 , (12)C(18)O2 and (12)C(17)O2
A1 Bermúdez Montaña, Marisol
A1 Rodríguez Arcos, Marisol
A1 Carvajal Zaera, Miguel
A1 Lemus, Renato
AB We present a polyad-conserving local model applied to the vibrational excitations of symmetric isotopologues of carbon dioxide. The description is carried out in the framework of local internal coordinates where the stretching degrees of freedom are modeled with Morse oscillators while for the bending modes the algebraic model is introduced. Three isotopologues are considered, namely O2, O2 and O2 in their electronic ground states. In all cases the most extensive experimental dataset of vibrational energies were taken into account. For the three isotopologues a Hamiltonian with interactions up to sixth order involving 16 parameters was considered. The description of the isotopologue O2 involved 110 experimental energies with a rms = 0.06 cm−1. On the other hand, for the isotopologue O2, only 42 experimental energies were available and a rms = 0.05 cm−1 was obtained with 15 parameters. For the isotopologue O2, considering 28 experimental energy terms a rms = 0.17 cm−1 was obtained. In addition, as a consequence of the normal mode behavior of these molecules, alternative polyad schemes were explored.
PB Elsevier
SN 0301-0104
YR 2022
FD 2022
LK http://hdl.handle.net/10272/20849
UL http://hdl.handle.net/10272/20849
LA eng
NO Bermúdez-Montaña, M., Rodríguez-Arcos, M., Carvajal, M., Ostertag-Henning, C., & Lemus, R. (2022). Algebraic vibrational description of the symmetric isotopologues of CO2: 13C16O2, 12C18O2 and 12C17O2. In Chemical Physics (Vol. 557, p. 111481). Elsevier BV. https://doi.org/10.1016/j.chemphys.2022.111481
NO This work is partially supported by DGAPA-UNAM, Mexico, under project IN-212020.M.C. acknowledges the financial support from the European Union’s Horizon 2020 researchand innovation program under the Marie Sk lodowska-Curie grant agreement No 872081;from the Spanish National Research, Development, and Innovation plan (RDI plan) underthe project PID2019-104002GB-C21; the Consejer´ıa de Conocimiento, Investigaci´on yUniversidad, Junta de Andaluc´ıa and European Regional Development Fund (ERDF), ref.SOMM17/6105/UGR; and the Ministerio de Ciencia, Innovaci´on y Universidades (ref.COOPB20364).
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026