Microsolvation of a Proton by Ar Atoms: Structures and Energetics of Ar_nH⁺ Clusters.

ABSTRACT: We present a computational investigation on the structural arrangements and energetic stabilities of small-size protonated argon clusters, Ar nH +. Using high-level ab initio electronic structure computations, we determined that the linear symmetric triatomic ArH +Ar ion serves as the molecular core for all larger clusters studied. Through harmonic normal-mode analysis for clusters containing up to seven argon atoms, we observed that the proton-shared vibration shifts to lower frequencies, consistent with measurements in gas-phase IRPD and solid Ar-matrix isolation experiments. We explored the sum-of-potentials approach by employing kernel-based machine-learning potential models trained on CCSD(T)-F12 data. These models included expansions of up to two-body, three-body, and four-body terms

SUBMITTER: Montes de Oca-Estevez MJ 

PROVIDER: S-EPMC11487409 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature