Simulation of the Raman spectra of CO2: Bridging the gap between algebraic models and experimental spectra

Lemus R. Sánchez-Castellanos M. Pérez-Bernal F. Fernandez J.M. Carvajal M.
Journal of Chemical Physics
Doi 10.1063/1.4889995
Volumen 141
Citas: 28
The carbon dioxide Raman spectrum is simulated within an algebraic approach based on curvilinear coordinates in a local representation. The two main advantages of the present algebraic approach are a possible connection with configuration space and the correct description of systems with either local or normal mode character. The system Hamiltonian and polarizability tensor are expanded in terms of curvilinear coordinates. The curvilinear coordinates are in turn expanded into normal coordinates, obtaining an algebraic representation in terms of normal bosonic operators. A canonical transformation maps the operators into a local algebraic representation. The final step is an anharmonization procedure to local operators. The Raman spectrum of CO 2 has been simulated, obtaining results close to experimental accuracy, and polarizability transition moments for the Raman spectral lines between 1150 cm-1 and 1500 cm-1 are reported. The comparison between experimental and simulated spectra has provided six new CO2 experimental vibrational terms. © 2014 AIP Publishing LLC.
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