Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

摘要: A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitive energetic perspective within the theory of in molecules (QTAIM), domain natural orbitals obtained by diagonalization charge-weighted domain-averaged Fermi hole (DAFH), and statistical analyses chemical bonding provided electron number distribution functions (EDF) is presented. As shown, it allows for recovering traditional orbital images from invariant descriptions QTAIM. It does also provide indices (like bond orders) energetics, all per basis, still manner, using single unified framework. The procedure applied to show how Dewar, Chatt, Ducanson model simple transition metal carbonyls may be recovered real space. balance between σ-donated π-backdonated electrons negative classical compounds positive non-classical ones. strength backdonation is, however, smaller than donation. Our technique surpasses conventional models providing physically sound, quantitative energetics bonds (or interactions) together with effective one-electron pictures, arbitrary wavefunctions.