González-Sánchez L, Yurtsever E, Wester R, Gianturco F A
Departamento de Química Física, University of Salamanca, Plaza de los Caídos sn, 37008 Salamanca, Spain.
Department of Chemistry, Koc University, Rumelifeneri Yolu, Sariyer, 34450 Istanbul, Turkey.
J Phys Chem A. 2021 May 6;125(17):3748-3759. doi: 10.1021/acs.jpca.1c01820. Epub 2021 Apr 26.
Ab initio calculations are employed to generate the rigid rotor (RR) potential energy surface (PES) describing the interaction of the linear molecular cation HeHHe, at its equilibrium geometry, with the neutral He atom. The resulting interaction is employed to investigate the efficiency of rotational state-changing collisions at the temperatures relevant to the early universe conditions, where the latter molecule has been postulated to exist, albeit not yet observed. The inelastic rate coefficients are found to be fairly large and are compared with those found for another important cation just recently observed in the interstellar medium: the HeH polar molecule. The possibility for this cation to provide new options to energy dissipation routes under early universe conditions after the recombination era is briefly discussed.
采用从头算方法生成刚性转子（RR）势能面（PES），该势能面描述了线性分子阳离子HeHHe在其平衡几何构型下与中性He原子的相互作用。利用所得的相互作用来研究在与早期宇宙条件相关的温度下旋转状态改变碰撞的效率，在后一种分子被假定存在（尽管尚未观测到）的情况下。发现非弹性速率系数相当大，并与最近在星际介质中观测到的另一种重要阳离子：HeH极性分子的速率系数进行了比较。简要讨论了这种阳离子在复合时代之后的早期宇宙条件下为能量耗散途径提供新选择的可能性。
