Montes de Oca-Estévez María Judit, Prosmiti Rita
Department of Atomic, Molecular and Surface Processes (PAMS), Institute of Fundamental Physics (IFF-CSIC), CSIC, Madrid, Spain.
Atelgraphics S.L., Madrid, Spain.
Front Chem. 2021 May 11;9:664693. doi: 10.3389/fchem.2021.664693. eCollection 2021.
Theoretical-computational studies together with recent astronomical observations have shown that under extreme conditions in the interstellar medium (ISM), complexes of noble gases may be formed. Such observations have generated a wide range of possibilities. In order to identify new species containing such atoms, the present study gathers spectroscopic data for noble gas hydride cations, NgH (Ng = He, Ne, Ar) from high-level quantum chemistry computations, aiming to contribute in understanding the chemical bonding and electron sharing in these systems. The interaction potentials are obtained from CCSD(T)/CBS and MRCI+Q calculations using large basis sets, and then employed to compute vibrational levels and molecular spectroscopic constants for all known stable isotopologues of ground state NgH cations. Comparisons with previously reported values available are discussed, indicating that the present data could serve as a benchmark for future studies on these systems and on higher-order cationic noble gas hydrides of astrophysical interest.
理论计算研究与近期的天文观测表明，在星际介质（ISM）的极端条件下，可能会形成稀有气体络合物。此类观测产生了广泛的可能性。为了识别包含此类原子的新物种，本研究从高水平量子化学计算中收集了稀有气体氢化物阳离子NgH（Ng = He、Ne、Ar）的光谱数据，旨在有助于理解这些体系中的化学键合和电子共享。相互作用势通过使用大基组的CCSD(T)/CBS和MRCI+Q计算获得，然后用于计算基态NgH阳离子所有已知稳定同位素分子的振动能级和分子光谱常数。讨论了与先前报道值的比较，表明本数据可为未来关于这些体系以及具有天体物理意义的高阶阳离子稀有气体氢化物的研究提供基准。
