|
We computed the lower energy geometries and infrared absorption
spectra of the isolated small
CnH2n+1OH2+,n=1,2,3,4
alkyl-oxonium cations :
MethylOxonium, EthylOxonium, 1-PropylOxonium, 2-PropylOxonium,
1-ButylOxonium , 2-ButylOxonium , IsoButylOxonium and TertButylOxonium,
while taking into account the ZPE.
The geometrical structures
proposed by
CORINA
appeared to be the correct guesses in six out of eight cases. The two
prediction failures concern the 2-PropylOxonium and 2-ButylOxonium Cations.
Vibrational absorption spectra are also reported for each geometry
under consideration.
The usefulness of a freely available
Java Applet has been demonstrated in order
to communicate research results concerning molecular structures.
However, a freely available software is not necessarily a
free software or an open source software.
| 
