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Our theoretical calculations indicate that the Ali2Mg cluster is a stable structure with DSd symmetry, due to a Jahn-Teller distortion, and a binding energy of 29.62 eV, which exists in the 3Alg triplet electronic state, in contrast to the recent report of Lu et al. 39
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lg triplet electronic state, in contrast to the recent report of Lu et al. 39
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64349117096
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The atop(l)-atop(2) and atop(l)-bridge(l,2) isomers are both saddle points on the potential energy surface. The atop(l)-hollow(l,2,2) isomer is a local minimum but the IRC analysis does not link the transition state to this structure.
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The atop(l)-atop(2) and atop(l)-bridge(l,2) isomers are both saddle points on the potential energy surface. The atop(l)-hollow(l,2,2) isomer is a local minimum but the IRC analysis does not link the transition state to this structure.
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42
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64349101215
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In our previous study,35 we reported on the C2 symmetric 3B triplet state of Al13+ due to computational limitations at the time. However, in this work we report reaction barriers and enthalpies relative to the slightly lower energy CI singlet structure at all levels of theory
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+ due to computational limitations at the time. However, in this work we report reaction barriers and enthalpies relative to the slightly lower energy CI singlet structure at all levels of theory.
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0001029409
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64349108460
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12Mg clusters, and the binding of the H atoms is quite strong (1.77 and 2.36 eV, respectively).
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12Mg clusters, and the binding of the H atoms is quite strong (1.77 and 2.36 eV, respectively).
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