We compute the entanglement between the electronic and vibrational motions in the simplest molecular system, the hydrogen molecular ion, considering the molecule as a bipartite system, electron and vibrational motion. For that purpose we compute an accurate total non-Born-Oppenhe...
Autor(es): Jhon Fredy Perez. José Luis Sanz Vicario. Germán Moreno Polo.
A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in ...
Autor(es): Jhon Fredy Perez. Elizabeth Flórez Yepez. Elkin Lubin Arias Londoño.
The predissociation of the N2+ molecular ion in the C 2 ? + electronic state through the nonadiabatic coupling with the B 2? + electronic state is studied by solving the Schrodinger equation. The predissociation rates are ¨ calculated using Fermi?s golden rule and compared with...
Autor(es): Jhon Fredy Perez. Beate Paulus. Christian Stemmle.