Version 1
: Received: 29 September 2020 / Approved: 30 September 2020 / Online: 30 September 2020 (18:36:52 CEST)
How to cite:
Ford, T.A. The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study. Preprints2020, 2020090763. https://doi.org/10.20944/preprints202009.0763.v1
Ford, T.A. The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study. Preprints 2020, 2020090763. https://doi.org/10.20944/preprints202009.0763.v1
Ford, T.A. The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study. Preprints2020, 2020090763. https://doi.org/10.20944/preprints202009.0763.v1
APA Style
Ford, T.A. (2020). The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An <em>Ab Initio</em> Study. Preprints. https://doi.org/10.20944/preprints202009.0763.v1
Chicago/Turabian Style
Ford, T.A. 2020 "The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An <em>Ab Initio</em> Study" Preprints. https://doi.org/10.20944/preprints202009.0763.v1
Abstract
The structures of a number of dimers of sulphur dioxide and ozone have been optimized by means of a series of ab initio calculations. The dimer species have been classified as either genuine energy minima or transition states of first or higher order, and the most probable structures consistent with the experimental data have been confirmed. The molecular orbitals engaged in the interactions resulting in adduct formation have been identified and relations between the orbitals of the dimers of the valence isoelectronic monomer species examined. The vibrational spectra of the most probable structures have been computed, and compared with those reported in the literature, particularly with spectra observed in cryogenic matrices. The calculations have been extended to predict the properties of a number of possible heterodimers formed between sulphur dioxide and ozone.
Keywords
ab initio; sulphur dioxide; ozone; dimers; complexes; structures; vibrational spectra.
Subject
Chemistry and Materials Science, Analytical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
