Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIM

摘要

Shant Shahbazian from the Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, Tehran, Iran, shared his views on the mathematical probability and the physical content of the subsystem variational procedure of the the quantum theory of atoms in molecules (QTAIM). He shared his views in a letter to the editor of the International Journal of Quantum Chemistry. The real-space boundary conditions of the subsystem variational procedure (SVP) need a more detailed discussion as they disclosed the very nature of the topological atoms and their relationship to the SVP. It was demonstrated that the boundaries of any region that emerge from an exhaustive partitioning of 3D space were used as a real-space boundary condition of the SVP and this trait was termed as the 'neutrality' of the SVP. Shant Shahbazian also emphasized the implications of this neutrality on the foundation of the QTAIM in the letter to the editor.