Ford Thomas A
School of Chemistry and Physics, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban 4000, South Africa.
Molecules. 2021 Jan 25;26(3):626. doi: 10.3390/molecules26030626.
The structures of a number of dimers of sulphur dioxide and ozone were optimized by means of a series of ab initio calculations. The dimer species were classified as either genuine energy minima or transition states of first or higher order, and the most probable structures consistent with the experimental data were confirmed. The molecular orbitals engaged in the interactions resulting in adduct formation were identified and relations between the orbitals of the dimers of the valence isoelectronic monomer species were examined. The vibrational spectra of the most probable structures were computed and compared with those reported in the literature, particularly with spectra observed in cryogenic matrices. The calculations were extended to predict the properties of a number of possible heterodimers formed between sulphur dioxide and ozone.
通过一系列从头算计算优化了若干二氧化硫和臭氧二聚体的结构。将二聚体物种分类为真正的能量极小值或一阶或更高阶的过渡态，并确认了与实验数据一致的最可能结构。确定了参与形成加合物相互作用的分子轨道，并研究了价电子等电子单体物种二聚体轨道之间的关系。计算了最可能结构的振动光谱，并与文献报道的光谱进行了比较，特别是与在低温基质中观察到的光谱进行了比较。计算范围扩大到预测二氧化硫和臭氧之间形成的一些可能的异二聚体的性质。
