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• W1980999137 abstract "Dipole-bound anions of small water clusters (H2O) N− (N ≥ 2) are well-known from experiment and theory. In contrast, the smallest ammonia cluster anion detected so far is the 13-mer (NH3)13−. Here dipole-bound states of small ammonia clusters (NH3)N− (N = 2, 3, 4) are investigated using coupled-cluster ab initio methods. The trimer is found to be the smallest ammonia cluster able to form a dipole bound state, and its vertical detachment energy is predicted to be 27 meV, somewhat smaller than that of the water dimer. For the ammonia tetramer dipole-bound states with triple-acceptor monmers are identified akin to the well-studied double-acceptor binding motif of water cluster anions. Moreover, a (NH3)6− hexamer that has been considered as a model for a cavity-bound state is examined. Ab initio results for this system challenge the notion that an electron localized in an ammonia cavity can be thought of as a delocalized radical anion." @default.
• W1980999137 created "2016-06-24" @default.
• W1980999137 creator A5039296313 @default.
• W1980999137 date "2008-10-28" @default.
• W1980999137 modified "2023-10-17" @default.
• W1980999137 title "Excess Electrons Bound to Small Ammonia Clusters" @default.
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• W1980999137 doi "https://doi.org/10.1021/jp8057004" @default.
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