In the context of quantum information, both Shannon entropy and the different Jaynes entropy for a two-electron “entangled artificial” atom proposed by Moshinsky are studied here. The Jaynes entropy in this model is shown to be intimately related to the correlation kinetic energy. A generalization of the customary Shannon entropy based on the electron density is then proposed in terms of the electron pair correlation function. Both definitions behave in a similar way to the Jaynes entropy when considered as a function of the strength of the model electron-electron interaction.

We present a method for computing intermolecular energies of large molecules based on a suitable fragmentation scheme, which allows one to express the complete interaction energy as a sum of interaction energies between pairs of fragments. The main advantage consists in the possibility of using standard ab initio quantum methods to evaluate the fragment energies. For the 4-n-pentyl-4^′-cyanobiphenyl (5CB) dimer, the present results indicate that the most favorite arrangement corresponds to an antiparallel side-by-side geometry with a stabilization energy of about 16 kcal/mol. It is shown that, by the present method, the interaction energy of the 5CB dimer can be evaluated for all geometrical conformations and, in principle, it can be used for bulk simulations.