Producción Intelectual:

Artículos

2017

Electronic-nuclear entanglement in H2+: Schmidt decomposition of non-Born-Oppenheimer wave functions expanded in nonorthogonal basis sets

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.  



Ver más

2017

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

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.  



Ver más

2016

Time-dependent description of the predissociation of N2 + in the C 2 Sigma+ state

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.  



Ver más