ArH2 +和NeH2 +作为Ar+/Ne+ + H2反应的全局极小值：能量、光谱和结构数据
ArH2+ and NeH2+ as Global Minima in the Ar+/Ne+ + H2 Reactions: Energetic, Spectroscopic, and Structural Data
摘要：
根据最近在蟹状星云中发现的ArH+，通过高水平的量子化学计算表明，Ar+/Ne+ + H2势能面上的全局极小值是ArH 2+和NeH 2+。因此，ArH ~（2+）可能是首次在蟹状星云中发现ArH ~+的同一工作中提出的Ar ~+ + H ~（2-）> ArH ~+ + H生成反应的必要中间体。ArH ~（2+）也可能是Ar + H ~（2+）→ ArH ~（+ +）H交替反应的中间体。此外，它表明，Ne+ + H2 -> NeH+2将随后最有可能产生Ne + H+2，而不是NeH+ + H提供了一个可能的理由，从星际介质（ISM）获得的光谱中没有NeH+。在此之后，通过使用高精度的量子化学四次和三次力场，提供了NeH 2+和ArH 2+的光谱数据（旋转和振动）。所有可能的同位素体也包括20 Ne、22 Ne、36 Ar、38 Ar、40 Ar、1H和D。这些体系的偶极矩相当大，NeH 2+为5.61 D，ArH 2+为4.37 D。所提供的光谱常数将有助于在ISM中这些开壳层惰性气体二氢化物阳离子的潜在检测。
英文摘要：
In light of the recent discovery of ArH+ in the Crab nebula, it is shown through high-level quantum chemical comptuations that the global minima on the Ar+/Ne+ + H2 potential energy surfaces are ArH2+ and NeH2+. Hence, ArH2+ may be a necessary intermediate in the Ar+ + H2 -> ArH+ + H formation reaction proposed in the same work where ArH+ is first reported in the Crab nebula. ArH2+ is also probably an intermediate in the alternative Ar + H+2 -> ArH+ + H reaction. Additionally, it is shown that Ne+ + H2 -> NeH+2 will subsequently most likely yield Ne + H+2 and not NeH+ + H offering a possible rationale as to the absence of NeH+ in spectra obtained from the interstellar medium (ISM). Following from this, spectroscopic data (both rotational and vibrational) are provided for NeH2+ and ArH2+ through the use of highly-accurate quantum chemical quartic and cubic force fields. All possible isotopologues are also included for 20Ne, 22Ne, 36Ar, 38Ar, 40Ar, 1H, and D. The dipole moments for these systems are quite large at 5.61 D for NeH2+ and 4.37 D for ArH2+. The spectroscopic constants provided will aid in the potential detection of these open-shell noble gas dihydride cations in the ISM.
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