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Article Dans Une Revue The European Physical Journal D : Atomic, molecular, optical and plasma physics Année : 2017

Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations

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Multi-photon ionization experiments have been carried out on thymine-water clusters in the gas phase. Metastable H2O loss from T+(H2O) n was observed at n ≥ 3 only. Ab initio quantum-chemical calculations of a large range of optimized T+(H2O) n conformers have been performed up to n = 4, enabling binding energies of water to be derived. These decrease smoothly with n, consistent with the general trend of increasing metastable H2O loss in the experimental data. The lowest-energy conformers of T+(H2O)3 and T+(H2O)4 feature intermolecular bonding via charge-dipole interactions, in contrast with the purely hydrogen-bonded neutrals. We found no evidence for a closed hydration shell at n = 4, also contrasting with studies of neutral clusters.
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hal-02894101 , version 1 (01-06-2022)

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Rahul Pandey, Mathieu Lalande, Michal Ryszka, Paulo Limão-Vieira, Nigel Mason, et al.. Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2017, 71 (7), ⟨10.1140/epjd/e2017-70827-1⟩. ⟨hal-02894101⟩
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