Mirror collapses in endohedrally confined atoms: entropies, nodal surfaces and transition probabilities

D.M. MITNIK, J.M. RANDAZZO AND G. GASANEO

Paris, Francia

Conferencia; molecules, clusters and surfaces (MPS08) conference; 2008

The properties of a Helium atom confined inside an endohedral cavity, like a fullerene, are studied. The fullerene cavity is modeled by a potential well and the strength of this potential is varied in order to understand the collapse of different atomic wavefunctions into the fullerene cage. In particular, we study the phenomena of mirror collapse, in which the electron formerly bound in the outer well collapses into the inner well, while the electron formerly confined by the atom simultaneously collapses into the outer well. We model the endohedral environment by an attractive short-range spherical shell with potential specified for a C60 fullerene molecule. The strength of the potential is changed from 0 to 10 a.u., in order to explore the general physics of the system. We also study the changes produced by the different confinement potentials, on the Shannon information entropy of 1-normalized electron density in the coordinate space. This quantity provides a measure of information about the probability distribution in the space. A more localized distribution corresponds to the smaller value of the information entropy. Changes in the nodal surfaces occur in a level crossing. However, detailed examination of this process requires high precision and many potential energy points, in order to determine where and how the changes happened. Finally, time-dependent calculations allow to understand the evolution of the electron, from one confinement potential to the other.