Hartee Fock (HF) energy of a molecule that can be presented exactly as a sum of atomic and diatomic contributions in the framework of the Atoms in Molecule (AIM) theory was demonstrated. HF energy contains both one and two electron terms described by single and two fold integrals over the 3D space. Kinetic energy integrals and the electrostatic interactions of electronic charge within a given basin contribute to the atomic energy component. Important differences found for some molecular systems showed that presence in some cases of non-nuclear attractors destroyed the chemical picture of the molecule.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry