Chem. Phys. Lett. 336 , 457-461 (2001)


About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions

The local kinetic G(r), potential V(r) and total E(r) energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been compared to their estimated values obtained by using an approximate evaluation of G(r) and the local form of the virial theorem. The results presented here show very small differences between the corresponding quantities, and therefore support the validity of the estimations. Thus, the equations used in this procedure provide useful information for topological studies of experimental electron densities, permitting the evaluation of those energetic properties from the modelling of the topological properties of the electron density distribution.