Helium structures around SF₅⁺ and SF₆⁺: novel intermolecular potential and mass spectrometry experiments.

ABSTRACT: Helium clusters around the recently experimentally observed sulphur hexafluoride SF₆⁺ and sulphur pentafluoride SF₅⁺ ions are investigated using a combined experimental and theoretical effort. Mass spectrometry ion yields are obtained and the energetics and structure of the corresponding He_N-SF₆⁺ and He_N-SF₅⁺ clusters are analyzed using path integral molecular dynamics calculations as a function of N, the number of He atoms, employing a new intermolecular potential describing the interaction between the dopant and the surrounding helium. The new force field is optimized on benchmark potential energy ab initio calculations and represented by improved Lenn

SUBMITTER: Zunzunegui-Bru E 

PROVIDER: S-EPMC8790812 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature