Abstract
A comprehensive quantum chemistry study with natural bond orbital analysis is performed to reveal the intrinsic properties of the floppy potential energy surface of the smallest methonium ion CH5+. In contrast to the low-energy barriers of Cs(I)-->Cs(II)-->Cs(I) and Cs(I)-->C2v-->Cs(I) that correspond to the H2 rotation and H-flip motions, the remarkably larger intramolecular interaction energies are the driving power to mimic the hydrogen scrambling in CH5+. As for the H2 rotation and H-flip motions, the hyperconjugative and electrostatic interactions compete strongly. They together with other interactions compensate for each other and lead to the floppy potential energy surface.
Published Version
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