Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

Herein, we predict the first set of covalently bonded triatomic molecular compounds composed exclusively of noble gases. Using a combination of double-hybrid DFT, CCSD(T), and MRCI+Q calculations and a range of bonding analyses, we explored a set of 270 doubly charged triatomics, which included various combinations of noble gases and main group elements. This extensive exploration uncovered nine noble-gas-exclusive covalent compounds incorporating helium, neon, argon, or combinations thereof, exemplified by cases such as He32+ and related systems. This work brings to light a previously uncharted domain of noble gas chemistry, demonstrating the potential of noble gases in forming covalent molecular clusters.