Complexes of NgHNg+ ( Text ColorNg = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character

The present study concerns the factors affecting the structure, stability, and bonding character of the T-shaped and linear intermediates emerged from the recent investigation of the He(HeHHe+), He(NeHNe+), and He (ArHAr+) potential energy surfaces (PESs) [ACS Earth Space Chem. 6 (2022) 1924-1929]. The major role is played by the molecular electrostatic potential of the NgHNg+, which determines the topology of the PESs, the absolute and relative stability of the intermediates, and their bonding situation, as enlightened by Symmetry -Adapted Perturbation Theory, and by our recently proposed method of bonding analysis of noble-gas com-pounds [J. Chem. Phys. 156 (2022) 014104].

Automated summary

The present study investigates the factors influencing the structure, stability, and bonding character of T-shaped and linear intermediates observed in recent investigations of He(HeHHe+), He(NeHNe+), and He(ArHAr+) potential energy surfaces. The molecular electrostatic potential of NgHNg+ plays a major role in determining the topology of the potential energy surfaces, the absolute and relative stability of the intermediates, and their bonding situation. This study is enlightened by Symmetry-Adapted Perturbation Theory and a recently proposed method of bonding analysis for noble-gas compounds.