@misc{10481/59567,
year = {2019},
url = {http://hdl.handle.net/10481/59567},
abstract = {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.},
organization = {Centro de Estudios Avanzados de Física,
Matemática y Computación. Universidad
de Huelva, Grant/Award Number:
FEDER/MINECO UNHU-15CE-28; CMST
COST action, Grant/Award Number:
CM1405 MOLIM; Consejería de
Conocimiento. Investigación y
Universidad, Junta de Andalucía and
European Regional Development Fund,
Grant/Award Number:
SOMM17/6105/UGR; Dirección General
de Asuntos del Personal Académico,
Universidad Nacional Autónoma de
México, Grant/Award Number: IN-227017},
publisher = {Wiley},
keywords = {Algebraic approach},
keywords = {Carbon dioxide},
keywords = {Polarizabilities},
keywords = {Polyads},
keywords = {Raman spectrum},
title = {An algebraic alternative for the accurate simulation of CO2 Raman spectra},
doi = {10.1002/jrs.5801},
author = {Bermúdez Montaña, Marisol and Carvajal Rodríguez, Miguel Ángel and Pérez Bernal, Francisco and Lemus, Renato},
}