Theoretical study of the atomization energy and geometry of sulfur dioxide and sulfur monoxide

Abstract

Computational studies with complete basis set, hybrid, gradient-corrected, and local spin density approximation density functional methods were performed on sulfur dioxide and sulfur oxide with target to compute their structure, bond dissociation energies, vibrational spectra, and atomization energies. The obtained results are compared with the experimental results. It was demonstrated that the complete basis set ab initio method and the hybrid DFT method were accurate for computing bond dissociation energies. The total atomization energy is better described using the gradient-corrected density functional method. It was demonstrated that sulfur dioxide is a very difficult computational system that requires a larger basis set and a high order electronic interaction for its proper description.