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- W2019953274 abstract "Electron capture processes of H4+, that is, H4+ + e- → H2 + H2, have been studied by means of direct ab initio dynamics calculations to elucidate the reaction mechanism. The ab initio molecular orbital calculations showed that the structure of H4+ is flexible and its intermolecular motion H−H3+ is composed of a low-frequency mode. The H4+ ion has a wide Franck−Condon (FC) region for the direction of the low-frequency mode. In dynamics calculations, we assumed that all trajectories run on the ground state of H4 and that auto-ionization does not take place once the H4+ ion captures an electron. A total of 120 trajectories were run from the initial geometries of H4 chosen from the FC region. Each trajectory gave two kinds of hydrogen molecules: a vibrationally excited hydrogen molecule (hot-H2) and a vibrationally ground-state H2 (cold-H2). The vibrational quantum number of cold-H2 was populated only in v = 0, whereas that of hot-H2 was widely distributed in v = 4−8. About 30% of the total available energy was partitioned into the relative translational mode between hot-H2 and cold-H2. The reaction mechanism of the electron capture processes of H4+ is discussed on the basis of the theoretical results." @default.
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- W2019953274 date "2000-07-28" @default.
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- W2019953274 title "Full Dimensional Ab Initio Dynamics Calculations of Electron Capture Processes of the H4+ Ion" @default.
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- W2019953274 doi "https://doi.org/10.1021/jp0005219" @default.
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