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Zero-point averaged dynamics of Arn+He1000: Dopant-size influence on potential-energy surfaces, mass spectra and fragmentation patterns

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Abstract The fragmentation of Ar n + He 1000 ( n = 3 , 5 ) is investigated by zero-point averaged dynamics (ZPAD) and compared with recent results on Ar… Click to show full abstract

Abstract The fragmentation of Ar n + He 1000 ( n = 3 , 5 ) is investigated by zero-point averaged dynamics (ZPAD) and compared with recent results on Ar 4 + He 1000 to investigate the influence of the dopant size. At the core of ZPAD, effective He-He potentials converged for He1000 and ArnHe1000 are found alike which suggests that ZPAD simulations on argon-doped helium nanodroplets (HNDs) could restrict to effective potentials obtained for pure HNDs. The fragmentation dynamics of Ar n + He 1000 clusters share a number of similarities, like the absence of Ar+-containing fragments, the occurrence of ion ejections and trappings, Ar n + electronic relaxation typically extending on a picosecond time scale, or primary fragmentation events which are not necessarily representative of the final distribution of fragments. However, Ar 3 + He 1000 clusters also exhibit unexpected behaviors like an inefficient electronic relaxation when the dynamics starts on the uppermost Ar 3 + electronic state which makes the dopant trapped within the droplet.

Keywords: averaged dynamics; point averaged; fragmentation; zero point; dopant size

Journal Title: Chemical Physics
Year Published: 2021

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