The Fleeting Existence Of The Classical Vinyl Cation Structure

MOLECULAR PHYSICS(2020)

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摘要
Using a hyperbolic function type-potential and Schrodinger's equation transformed into a hypergeometric differential equation along with the results presented from an ab-initio CASSCF(10,11)/cc-pVTZ calculation we show that the potential well of the classical vinyl cation minimum is incapable of supporting a zero point vibrational motion for the protons. Furthermore, as opposed to the previously found transition state linking the classical and bridged vinyl cations, we suggest that it becomes a transition state for the interconversion or tautomerization of the bridged vinyl cation.
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关键词
Classical vinyl cation structure, vinyl cation structure, vinyl cation ab-initio CASSCF, protonated acetylene
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