Part of the PCCP Emerging Investigators collection, this study reveals unique bonding mechanisms in noble gas hydrides, shedding new light on the interplay between quantum interference and chemical bonding.
The KAIROS Research Group is proud to announce the inclusion of a study led by Felipe Fantuzzi in the Physical Chemistry Chemical Physics (PCCP) journal as part of its prestigious Emerging Investigators collection. This innovative work, titled “Unveiling Distinct Bonding Patterns in Noble Gas Hydrides via Interference Energy Analysis,” investigates the chemical bonding of noble gas hydride ions (NgH+, where Ng = He, Ne, Ar), a class of molecules with extraordinary electronic structures.
The study employs state-of-the-art valence bond (VB) calculations and interference energy analysis to understand how quantum interference governs bond formation in these systems. It reveals that while the bonding in HeH+ and ArH+ is driven by charge transfer and covalent interactions, NeH+ showcases a dative bond, a remarkable deviation attributable to neon’s unique electronic properties. These findings emphasize the diverse bonding mechanisms across the NgH+ series, blending quantum mechanical principles with traditional chemical models.
Beyond its contributions to noble gas chemistry, the research has implications for understanding fundamental bonding principles and the role of quantum interference in stabilizing molecular systems. This publication exemplifies the KAIROS Group’s commitment to advancing theoretical and computational chemistry.
The full article is freely available as Open Access and can be accessed on the Royal Society of Chemistry website.