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Calculated Infrared, Raman, and Rayleigh Properties of the CO(3) Molecule.

Abreu¹, Castro, Costa

¹Instituto de Física, Universidade Federal de Goiás, CP 131, Goiânia, GO, 74001-970, Brazil

Journal of Molecular Spectroscopy

|July 6, 2000

Summary

This study calculates infrared and Raman spectra for the CO3 molecule using advanced computational methods. Results align with experiments, highlighting electron correlation

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Area of Science:

Computational Chemistry
Molecular Spectroscopy

Background:

The CO3 molecule's spectral properties are crucial for understanding its behavior.
Accurate theoretical predictions are needed to complement experimental data.

Purpose of the Study:

To compute infrared, Rayleigh, and Raman spectra of the CO3 molecule.
To assess the accuracy of Hartree-Fock and Møller-Plesset methods for CO3 spectral properties.
To investigate the influence of electron correlation on Raman spectra.

Main Methods:

Hartree-Fock (HF) method.
Møller-Plesset perturbation theory (MP2).
Calculation of vibrational frequencies and spectral activities.

Main Results:

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Vibrational frequencies and infrared activities agree well with experimental data.

Raman spectrum calculations show high sensitivity to electron correlation treatment.

The OCO wag mode is predicted to have minimal Raman scattering activity.

Conclusions:

HF and MP2 methods provide reliable predictions for CO3 infrared spectra.
Accurate modeling of electron correlation is vital for predicting CO3 Raman spectra.
The OCO wag mode's low Raman activity explains its absence in IR experiments.