Unveiling distinct bonding patterns in noble gas hydrides interference energy analysis.

Despite their apparent simplicity, the helium hydride ion (HeH) and its analogues with heavier noble gas (Ng) atoms present intriguing challenges due to their unusual electronic structures and distinct ground-state heterolytic bond dissociation profiles. In this work, we employ modern valence bond calculations and the interference energy analysis to investigate the nature of the chemical bond in NgH (Ng = He, Ne, Ar). Our findings reveal that the energy well formation in their ground-state potential energy curves is driven by a reduction in kinetic energy caused by quantum interference, identical to cases of homolytic bond dissociation. However, clear differences in bonding situation emerge: in HeH and ArH, electron charge transfer leads to Ng-H covalent bonds, while in NeH, a preferred Ne + H valence bond structure suggests the formation of a dative bond. This study highlights the distinct bonding mechanisms within the NgH series, showcasing the interplay between quantum interference and quasi-classical effects in molecules featuring noble gases.