Calculated Infrared, Raman, and Rayleigh Properties of the CO3 Molecule

✍ Scribed by Eduardo P. Abreu; Marcos A. Castro; Marcello F. Costa; Sylvio Canuto

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 106 KB
• Volume: 202
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.2000.8129

✦ Synopsis

Properties associated with the infrared, Rayleigh, and Raman spectra of the CO 3 molecule are calculated by the Hartree-Fock and Møller-Plesset perturbation theory methods. Vibrational frequencies and infrared activities are found 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 activity.