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采用密度泛函理论中的B3LYP方法,在6-311+G(3df)和Aug-cc-pVTZ水平上,研究了单态S2O2分子的各种可能的异构体及其相对稳定性。结果表明,具有C2v对称性的三角平面分叉异构体的热力学稳定性要高于目前实验上唯一被发现的具有C2v对称性的cis-OSSO异构体,同时trans-OSSO的稳定性与顺式异构体十分接近,这2种异构体应该可以在实验上被观察到。同时本文还讨论了3个最稳定构型的前线分子轨道和链型OSSO的内扭转势能。
Using the B3LYP method in density functional theory, various possible isomers of monomeric S2O2 molecules and their relative stability were studied at 6-311 + G (3df) and Aug-cc-pVTZ levels. The results show that the thermodynamic stability of the triangular planar bifurc isomers with C2v symmetry is higher than that of the only cis-OSSO isomer with C2v symmetry found in experiments, and the stability of trans-OSSO Very close to the type isomers, these two isomers should be observed experimentally. In the meantime, we also discuss the internal torsional potential energy of frontier molecular orbital and chain OSSO of the three most stable configurations.