A study of the Raman spectrum of CO 2 using an algebraic approach

Sánchez-Castellanos M. Lemus R. Carvajal M. Pérez-Bernal F. Fernandez J.M.
Chemical Physics Letters
Doi 10.1016/j.cplett.2012.09.075
Volumen 554 páginas 208 - 213
2012-12-03
Citas: 6
Abstract
The vibrational Raman spectrum of CO 2 is calculated by means of the algebraic model U(2) × U(3) × U(2). The Hamiltonian and the molecular polarizability tensor operators are expanded in terms of symmetry coordinates, which in turn are transformed into the algebraic representation. The derivatives of the polarizability with respect to symmetry coordinates are fitted to six experimental transition intensities at room temperature and compared with previous experimental and ab initio values. The Raman spectrum of the Fermi diad at 1750 K is then simulated and compared with the experimental one. © 2012 Elsevier B.V. All rights reserved.
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