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Within the framework of the itinerant radical model,
the solvated electron in liquid alcohols
is understood as an itinerant alkyl-oxonium ROH2. radical.
As a first step in the investigation of those radicals,
this study deals with the optimization of related ROH2+
alky-oxonium cations:
CnH2n+1OH2+,n=1,2,3,4.
The structures were optimized at the MP2/6-31G**++ level
with the help of the GAMESS ab initio package.
Optimized structures are reported for the following cations:
MethylOxonium; EthylOxonium; 1-PropylOxonium, 2-PropylOxonium
and 1-ButylOxonium, 2-ButylOxonium, IsoButylOxonium, TertButylOxonium.
Optimized geometries are displayed with the help of the
ChemApp Java applet.
Vibrational frequencies and ZPEs have been computed,
and visual depictions of expected experimental IR spectra
have been simulated with the help of Lorentzian functions.
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