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Quantum Chemistry and Reaction Dynamics group

The QCRD group (QF3) is located at the Faculty of Chemistry of the University of Vigo. Its research activity focusses on several subjects, namely:

  • Reaction Dynamics and its application to molecular processes of astrophysical, atmospheric and technological importance, including water catalysis and H2 generation by water splitting processes.
  • High-accuracy electronic structure computations.

Check on our latest papers:

The hydrogen migration dynamics in micro-hydrated Al clusters has been studied

S. Alvarez-Barcia and J.R. Flores J. Chem. Phys. 2014, 140, 084313

After water-splitting the H atom bonded to the cluster can migrate. However long-range migration is not a very fast processes because: (a) the excess energy of the migrating H is quickly transferred to the cluster frame, which acts as an efficient energy sink because of its flexibility, (b) tunneling is not as critical as one might have expeceted. Removal of some energy from the system (for instance by collisions with a buffer gas) should result in a rather dramatic reduction of the migration rate.

Tunneling provides synchronicity to Grotthuss-like mechanisms

S. Alvarez-Barcia, J.R. Flores and J. Kästner, J.Phys.Chem.A. 2014, 118, 78.

The instanton path in the relay mechanism of the Al+H2O → HAlOH process catalyzed by two water molecules.

The geometries, relative energies and spectra of the important (CH3P) system have been computed to a very high accuracy

R. Rey-Villaverde, H. Cybulsky, B. Fernandez, J.R. Flores, J.Comp.Chem. 2013, 34, 2020.

Vibrationally averaged geometry of the H2CPH system by explicitly correlated methods.
Facultad de Química, Campus de Vigo| E-36310, Vigo (Pontevedra), Spain