An algebraic alternative for the accurate simulation of CO2 Raman spectra Bermúdez Montaña, Marisol Carvajal Rodríguez, Miguel Ángel Pérez Bernal, Francisco Lemus, Renato Algebraic approach Carbon dioxide Polarizabilities Polyads Raman spectrum We present an accurate simulation of the Raman spectrum of the carbon dioxide molecule in the 1150–1500 cm−1 spectral range, comparing the results obtained using the three polyad schemes found in the literature of this molecule. The description of the molecule with the algebraic U1(2) × U(3) × U2(2) local model encompasses both stretching and bending degrees of freedom. A detailed analysis of the Hamiltonian interactions for the three polyad schemes provides fittings with root mean square deviations in the range 0.14–0.20 cm−1, involving 19 parameters taking into account the 178 experimental term energies found in the literature. Using a limited subset of 9 experimental transitionmoments, we optimize 5 partial derivatives of the mean polarizability and simulate the Raman spectrum of CO2 for the three polyad schemes. Comparing the calculated results with the experimental spectrum, we obtain an overall good agreement for the three polyads. However, an inspection in detail of the spectrum seems to show a slight preference for polyad P212 albeit not due to the interaction characterizing the polyad but due to anharmonic effects and energy distribution. Finally, we assess the effect of the Fermi resonance over CO2 Raman line intensities. 2020-02-11T09:58:28Z 2020-02-11T09:58:28Z 2019 info:eu-repo/semantics/article Bermúdez‐Montaña, M., Carvajal, M., Pérez‐Bernal, F., & Lemus, R. (2020). An algebraic alternative for the accurate simulation of CO2 Raman spectra. Journal of Raman Spectroscopy. http://hdl.handle.net/10481/59567 10.1002/jrs.5801 eng http://creativecommons.org/licenses/by-nc-nd/3.0/es/ info:eu-repo/semantics/openAccess Atribución-NoComercial-SinDerivadas 3.0 España Wiley