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Even in larger molecules, if the transfer of H-atoms is involved, quantum corrections may still be large.
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2/Cu system is smaller and the reaction is almost thermoneutral, the energy of the dissociated atoms being essentially the same as that of the free molecule (Ref. 78).
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Poorer agreement was obtained in earlier results (Ref. 25) because a linear sampling in θ was used instead of the correctly weighted sampling.
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67
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85034460834
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85034473537
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note
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This behavior is a consequence of the extreme softness of the repulsion in the bridge-perpendicular geometry. If the shallow well is removed and the repulsive step increased so that this site is at least as repulsive as the bridge-parallel geometry, the downturn at low translational energies disappears.
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