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- W2017163526 abstract "Abstract Potential energy surfaces are computed for the five lowest electronic states of the Al + H2 system in its symmetric nuclear arrangement. Mechanisms of photochemical reactions of Al atoms with H2 molecules are proposed, based on the calculated potential energy surfaces. The insertion reaction of the ground-state Al atom into the H2 molecule is difficult under normal conditions. However, photoexcited Al atoms are capable of reacting with H2 molecules along different pathways. The results obtained are consistent with experimental findings. The potential energy profiles of the dissociation reaction, AlH2 → AlH + H, are traced by employing the UMP2 energy gradient method. Photocexcited Al atoms react with H2 molecules along the 2 2A1 state pathway, and the AlH 2 ( 2 Σ g + ) formed dissociates easily into AlH ( 1 Σ) and H(2S). The dissociation reaction of ground-state AlH2 is difficult." @default.
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- W2017163526 date "1996-10-01" @default.
- W2017163526 modified "2023-09-24" @default.
- W2017163526 title "Ab initio studies on photochemical reactions of Al atoms with H2 molecules" @default.
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- W2017163526 doi "https://doi.org/10.1016/0009-2614(96)00883-4" @default.
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