首页> 外文OA文献 >Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound udand van der Waals Forms: Ab Initio Study at the CCSD(T) Level
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Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound udand van der Waals Forms: Ab Initio Study at the CCSD(T) Level

机译:共价键合(n≤6)上氧同素异形体的结构,能量和振动频率和范德瓦尔斯形式:CCsD(T)级别的ab Initio研究

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摘要

Recent experiments on the UV and electron beam irradiation of solid O2 reveals a series of IR features nearudthe valence antisymmetric vibration band of O3 which are frequently interpreted as the formation of unusual On allotropes in the forms of weak complexes or covalently bound molecules. In order to elucidate the question of the nature of the irradiation products, the structure, relative energies, and vibrationaludfrequencies of various forms of On (n = 1−6) in the singlet, triplet, and, in some cases, quintet states were studied using the CCSD(T) method up to the CCSD(T,full)/cc-pCVTZ and CCSD(T,FC)/aug-cc-pVTZ levels. The results of calculations demonstrate the existence of stable highly symmetric structures O4(D3h), O4 (D2d), and O6 (D3d) as well as the intermolecular complexes O2·O2, O2·O3, and O3·O3 in different conformations. Theudcalculations show that the local minimum corresponding to the O3···O complex is quite shallow and cannot explain the ν3 band features close to 1040 cm−1, as was proposed previously. For the ozone dimer, a new conformer was found which is more stable than the structure known to date. The effect of the ozone dimer on the registered IR spectra is discussed.
机译:最近对固体O2进行紫外线和电子束辐照的实验揭示了在O3价反对称振动带附近的一系列红外特征,这些特征通常被解释为以弱配合物或共价结合分子形式形成的非同寻常的同素异形体。为了阐明辐射产物的性质问题,单重态,三重态和某些情况下五重态的On(n = 1-6)各种形式的On(n = 1-6)的结构,相对能量和振动频率使用CCSD(T)方法研究了CCSD(T,full)/ cc-pCVTZ和CCSD(T,FC)/ aug-cc-pVTZ水平。计算结果表明存在稳定的高度对称结构O4(D3h),O4(D2d)和O6(D3d)以及分子间复合物O2·O2,O2·O3和O3·O3。计算结果表明,与O3···O络合物相对应的局部最小值很浅,不能像以前所提出的那样解释接近1040 cm-1的ν3带特征。对于臭氧二聚体,发现了一种新的构象异构体,其比迄今为止已知的结构更稳定。讨论了臭氧二聚体对配准的红外光谱的影响。

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