质量选择水团簇离子强流束的产生及原子-水相互作用的理论研究
Production of intense beams of mass-selected water cluster ions and theoretical study of atom-water interactions
摘要：
重粒子（原子、离子）辐照过程中生物分子周围水分子的影响是目前分子水平上辐射科学的主要课题。为了阐明潜在的复杂的反应机制，我们已经发起了一个联合的实验和理论研究，目的是使实验和理论结果之间的直接比较。作为第一步，研究水分子与中性抛射体（C原子）在高速（> 0.1 a.u.）下的碰撞，以及在低速（<0.1a.u.）下的带电射弹（质子）。已经在微观框架内进行了研究。特别是，含时的密度泛函理论（TDDFT）被应用到价电子和耦合的非线性分子动力学（MD）的离子核心。已经进行了补充实验发展，以研究弹丸与加速（< 10 keV）和质量选择的团簇离子的相互作用。给出了用该装置产生的质子化水团簇离子H+（H_2O）_n（n=2-39）的第一尺寸分布。
英文摘要：
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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