Revisiting the Structure and Bonding of H3+ in QTAIM

Abstract

Whenever the structure of a molecule is discussed, automatically the concept of the chemical bond is taking into consideration to distinguish the pair of atoms with mutual interactions. The topological features of electron density of H3+ (singlet, D3h ) calculated based on modern wavefunction[1, 2] and density functional[2] models show that the bond paths connect each hydrogen nucleolus to the non-nuclear attractor (NNA) at the center of the molecule. In this circumstance the atomic basins (an object with nucleolus and portion of electron density around it) do not share any inter-atomic surfaces (IAS), thus the idea of mutual interacting atoms is lost in this simple molecule. Also the two terminal points of each bond path are hydrogen nucleolus (Z=+1) and NNA (Z=0), the latter is not considering as the atom in chemistry.