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Microscopic studies of atom-water collisions

Abstract : The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms, ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex reaction mechanisms, we have initiated a joint experimental and theoretical investigation with the aim to make direct comparisons between experimental and theoretical results. As a first step, studies of collisions of a water molecule with a neutral projectile (C atom) at high velocities (>= 0.1 a.u.), and with a charged projectile (proton) at low velocities (<= 0.1 a.u.) have been studied within the microscopic framework. In particular, time-dependent density functional theory (TDDFT) was applied to the valence electrons and coupled non-adiabatically to molecular dynamics (MD) for ionic cores. Complementary experimental developments have been carried out to study projectile interactions with accelerated (<= 10 keV) and mass-selected cluster ions. The first size distributions of protonated water cluster ions $H^+(H_2O)_n(n = 2 − 39)$ produced using this new apparatus are presented.
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Submitted on : Thursday, May 28, 2009 - 4:34:24 PM
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Zhiping Wang, Phuong Mai Dinh, P.-G. Reinhard, Eric Suraud, G. Bruny, et al.. Microscopic studies of atom-water collisions. International Journal of Mass Spectrometry, Elsevier, 2009, pp.143-148. ⟨10.1016/j.ijms.2009.05.008⟩. ⟨in2p3-00389412⟩



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