A localized electrons detector for atomic and molecular systems

Abstract

The local value of the single-particle momentum provides a direct three-dimensional representation of bonding interactions in molecules. It is given exclusively in terms of the electron density and its gradient, and therefore is an ideal localized electrons detector (LED). The results introduced here extend to molecular systems our study of the single-particle local momentum in atomic systems (Bohorquez and Boyd in J Chem Phys 129:024110, 2008; Chem Phys Lett 480:127, 2009). LED is able to clearly identify covalent and hydrogen bonding interactions by depicting distinctive regions around the bond critical points, emerging as a complementary tool in conventional atoms in molecules studies. The local variable we introduce here is an intuitively interpretable 3D electron-pairs locator in atoms and molecules that can be computed either from theoretical or experimentally derived electron densities.