A Combined Charge and Energy Decomposition Scheme for Bond Analysis

UNLABELLED: In the present study we have introduced a new scheme for chemical bond analysis by combining the Extended Transition State (ETS) method [ Theor. Chim. Acta 1977, 46, 1 ] with the Natural Orbitals for Chemical Valence (NOCV) theory [ J. Phys. Chem. A 2008, 112, 1933 ; J. Mol. MODEL: 2007, 13, 347 ]. The ETS-NOCV charge and energy decomposition scheme based on the Kohn-Sham approach makes it not only possible to decompose the deformation density, Δρ, into the different components (such as σ, π, δ, etc.) of the chemical bond, but it also provides the corresponding energy contributions to the total bond energy. Thus, the ETS-NOCV scheme offers a compact, qualitative, and quantitative picture of the…