Fortenberry Ryan C, Francisco Joseph S
Department of Chemistry, Georgia Southern University, Statesboro, Georgia 30460, USA.
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
J Chem Phys. 2015 Aug 28;143(8):084308. doi: 10.1063/1.4929472.
The SNO and OSN radical isomers are likely to be of significance in atmospheric and astrochemistry, but very little is known about their gas phase spectroscopic properties. State-of-the-art ab initio composite quartic force fields are employed to analyze the rovibrational features for both systems. Comparison to condensed-phase experimental data for SNO has shown that the 1566.4 cm(-1) ν1 N-O stretch is indeed exceptionally bright and likely located in this vicinity for subsequent gas phase experimental analysis. The OSN ν1 at 1209.4 cm(-1) is better described as the antisymmetric stretch in this molecule and is also quite bright. The full vibrational, rotational, and rovibrational data are provided for SNO and OSN and their single (15)N, (18)O, and (34)S isotopic substitutions in order to give a more complete picture as to the chemical physics of these molecules.
SNO和OSN自由基异构体在大气化学和天体化学中可能具有重要意义，但人们对它们的气相光谱性质知之甚少。采用最先进的从头算复合四次力场来分析这两个体系的振转特征。与SNO的凝聚相实验数据比较表明，1566.4 cm(-1)的ν1 N-O伸缩振动确实异常明亮，后续气相实验分析可能位于该附近区域。OSN在1209.4 cm(-1)处的ν1更好地描述为该分子中的反对称伸缩振动，也相当明亮。提供了SNO和OSN及其单(15)N、(18)O和(34)S同位素取代的完整振动、转动和振转数据，以便更全面地了解这些分子的化学物理性质。
