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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Prediction of Noble Gas Inserted Thioformyl Cations: HNgCS(+) (Ng = He, Ne, Ar, Kr, and Xe)
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Theoretical Prediction of Noble Gas Inserted Thioformyl Cations: HNgCS(+) (Ng = He, Ne, Ar, Kr, and Xe)

机译：惰性气体中插入的硫代甲酰基阳离子的理论预测：HNgCS（+）（Ng = He，Ne，Ar，Kr和Xe）

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摘要

The existence of new interesting insertion compounds, HNgCS(+) (Ng = He-Xe), have been predicted theoretically through insertion of a noble gas atom into the thioformyl cation, HCS+. Second-order Moller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques have been used to explore the structure, energetics, charge distribution, and harmonic vibrational frequencies of these compounds. These predicted ions are found to be energetically stable with respect to all the possible 2-body and 3-body dissociation pathways, except the 2-body channel leading to the global minimum products (HCS+ + Ng). Nevertheless, all these ions are found to be kinetically stable with a finite barrier height corresponding to their transition states, which are connected to their respective global minima products. The results obtained from charge distribution as well as atoms in molecules (AIM) analysis suggest that these ions can be best described as [HNg]+CS. Strong covalent character in the H-Ng bond is supported by the high positive energy value corresponding to the 3-body dissociation pathways. Thus, it might be possible to prepare the HNgCS(+) ions in a glow discharge containing H2S, CO, and noble gas under cryogenic conditions through matrix isolation technique.
机译：从理论上已通过将稀有气体原子插入硫代甲酰基阳离子HCS +来预测是否存在新的有趣的插入化合物HNgCS（+）（Ng = He-Xe）。基于二阶Moller-Plesset摄动理论（MP2），密度泛函理论（DFT）和耦合聚类理论（CCSD（T））的技术已被用于探索分子的结构，能量学，电荷分布和谐波振动频率这些化合物。发现这些预测离子相对于所有可能的2体和3体解离途径在能量上稳定，除了2体通道导致整体最小积（HCS + + Ng）。但是，发现所有这些离子在动力学上都具有稳定的势垒，且其势垒高度对应于它们的跃迁状态，跃迁状态分别与它们各自的全局最小乘积相连。从电荷分布以及分子中的原子（AIM）分析获得的结果表明，这些离子可以最好地描述为[HNg] + CS。 H-Ng键中的强共价特征由对应于3体解离途径的高正能量值支持。因此，有可能在低温条件下通过基质分离技术在含有H2S，CO和稀有气体的辉光放电中制备HNgCS（+）离子。

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