Theis Riley A, Fortenberry Ryan C
Georgia Southern University, Department of Chemistry, Statesboro, Georgia 30460 United States.
J Phys Chem A. 2015 May 21;119(20):4915-22. doi: 10.1021/acs.jpca.5b03058. Epub 2015 May 11.
The argonium cation, ArH(+), has been previously detected in nature for the first time. This cation is believed to form through the gas-phase reaction of Ar(+) and H2. In this work, quantum chemical techniques show that the reaction of Ar and H3(+) may be a viable alternative or contributor to the creation of ArH(+) corroborating previous analysis. In order to further evaluate this claim, highly accurate quartic force field computations are used to produce spectroscopic data and anharmonic vibrational frequencies for ArH3(+) in its 18 isotopologues. NeH3(+) is also analyzed but has a low Ne-H3(+) dissociation barrier. Therefore, it less likely to be observed. Consequently, NeH(+) is also unlikely to be formed from NeH3(+) as it was also not from NeH2(+).
氩onium阳离子ArH⁺此前首次在自然界中被检测到。这种阳离子被认为是通过Ar⁺与H₂的气相反应形成的。在这项工作中，量子化学技术表明，Ar与H₃⁺的反应可能是产生ArH⁺的一种可行替代途径或促成因素，这证实了先前的分析。为了进一步评估这一说法，使用高精度的四次力场计算来生成ArH₃⁺的18种同位素异构体的光谱数据和非谐振动频率。同时也对NeH₃⁺进行了分析，但Ne - H₃⁺的解离能垒较低。因此，它不太可能被观测到。所以，NeH⁺也不太可能由NeH₃⁺形成，就如同它也不是由NeH₂⁺形成的一样。
