Reactions in clusters

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Abstract
A new class of cluster‐catalyzed reactions is proposed and investigated using extensive molecular‐dynamics simulations. These reactions involve the collision between reactants which are embedded in inert gas clusters, whose role is that of a local heat bath (i.e., extended third body). The concept is demonstrated for the reactions [Na4Cl3]+Arq+Cl− (for q=12 and 32) and [Na14Cl12]+2Ar30+Cl− for several initial temperatures, relative translational energies between the reactants, and impact parameters. For associative reactions, i.e., Cl− attachment accompanied by the release of Ar atoms, the dynamics of the reactions, the dependencies of the isomeric structures of the product alkali‐halide clusters, and of reaction pathways and branching ratios on reactant size and reaction conditions are systematically studied.