Coupling of electronic and nuclear motion in tautomerization dynamics

1 Coupling of electronic and nuclear motion in tautomerization dynamics 

Inspired by this discovery, Ushiyama and Takatsuka have carried out the full-dimensional ab initio molecular dynamics at the RHF level of a proximation [56, 357] for the proton transfer dynamics on the ground state potential surface of 5MTR and other relevant molecules seeking for a long-range mechanical interaction in molecules. As a result they have found that the proton transfer does induce the methyl group rotation, not the other 

Chemical Theory Beyond the Born-Oppenheimer Paradigm 

This mechanism can be comprehended in terms of the coupling of hyperconjugation with the tautomerization. Hyperconjugation is a classic concept in organic chemistry established by Dewar many years ago [113, 394] A minus linear combination of the Is atomic orbitals on two hydrogen atoms of a methyl group can behave somewhat like a 2p orbital and thereby participates in a nearby tr-conjugation at an appropriate orientation. It is therefore 

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