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free movies.The role of single-ion effects in the electronic distribution of gas-phase ions.
The effective charge of a gas-phase molecule is determined by a subtle interplay of specific (e.g., lone-pair) and more general (e.g., charge-transfer) intermolecular interactions. These interactions are most pronounced for low-to-medium charge-to-mass ratios (m/z) of gas-phase ions. We present a detailed investigation of the electronic structure of gas-phase ions of C2H2-C3H3, C2H2-C4H4, C2H2-C5H5, and C3H3-C4H4-C5H5 using gas-phase ab initio calculations, coupled-cluster theory, and single-reference theory. Our computations indicate that gas-phase ions of hydrocarbons and hydrazine should have effective charges that deviate substantially from their nominal charge numbers due to strong electron-sharing contributions. The electron-sharing contributions are particularly strong for be359ba680
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