Abstract

A simple correlated wave function is proposed to study the confined hydrogen molecule. Three confinement structural forms are considered: a hard sphere, a cone, and a composite sphere-cone to simulate the effects of a structured cavity. The changes in the molecular energy, in particular the vibration, are calculated through a variational non Born-Oppenheimer approach.In all three cases, a steep rise in the molecule energy is observed. The composite sphere-cone structure is the most efficient. A compression/relaxation cycle in such a cavity, produced by the conformational molecular dynamics, augments the energy. This finding could be of interest in chemical catalysis in supramolecular cavities.

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