Calculated infrared, Raman, and Rayleigh properties of the CO2 molecule

Authors
Abreu, EP Castro, MA Costa, MF Canuto, S
Citation
Ep. Abreu et al., Calculated infrared, Raman, and Rayleigh properties of the CO2 molecule, J MOL SPECT, 202(2), 2000, pp. 281-284
Citations number
19
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
JOURNAL OF MOLECULAR SPECTROSCOPY
ISSN journal
00222852 → ACNP
Volume
202
Issue
2
Year of publication
2000
Pages
281 - 284
Database
ISI
SICI code
0022-2852(200008)202:2<281:CIRARP>2.0.ZU;2-9
Abstract
Properties associated with the infrared, Rayleigh, and Raman spectra of the CO3 molecule are calculated by the Hartree-Fock and Moller-Plesset perturb ation theory methods. Vibrational frequencies and infrared activities are f ound to be in agreement with the experiment and previous calculations. The values obtained for the Raman spectrum show a very sensitive dependence to the treatment of electron correlation. The OCO wag normal mode, unobserved in the IR experiment, is predicted to have a very small Raman scattering ac tivity. (C) 2000 Academic Press.