High Valent Mercury Hydrides

ABSTRACT High valent mercury hydrides (HgH n =1–8 0,± ) are studied using DFT‐B3LYP/PBE0 and CCSD(T) methods to analyze their structure, stability, bonding, electronic properties, and electrical characteristics. Molecular orbital calculations reveal a high HOMO–LUMO energy gap of ≈ 7 eV for HgH 2 , HgH 4 , and HgH 6 , while HgH 8 shows a lower energy gap of ≈3 eV. The HgH bond capacitance ( ξ (AB) ) values are 1.84, 2.03, 2.09, and 1.52 for HgH 2 , HgH 4 , HgH 6 , and HgH 8 , at the PBE0 level. These values are comparable to the CC bond capacitance range ( ξ (AB) = 1.84–2.07), providing evidence for stable high‐valent HgH n with oxidation states ranging from I to VIII. Furthermore, they show a linear response to an external static electric field up to 0.1 a.u., with a gradual decline for higher fields. These observations indicate their possible future detection through molecular beam deflection or the matter‐wave interferometry technique.