RT Journal Article
T1 An algebraic alternative for the accurate simulation of CO 2 Raman spectra
A1 Bermúdez Montaña, Marisol
A1 Carvajal Zaera, Miguel
A1 Pérez Bernal, Francisco
A1 Lemus, Renato
AB 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 transition moments, 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.
PB John Wiley and Sons
SN 0377-0486
SN 1097-4555 (electrónico)
YR 2020
FD 2020
LK http://hdl.handle.net/10272/19275
UL http://hdl.handle.net/10272/19275
LA eng
NO Bermúdez‐Montaña, M., Carvajal, M., Pérez‐Bernal, F., & Lemus, R. (2020). An algebraic alternative for the accurate simulation of CO 2 Raman spectra. Journal of Raman Spectroscopy, 51(3), 569–583. https://doi.org/10.1002/jrs.5801
DS Repositorio Institucional de la Universidad de Huelva
RD 14 jul 2026