期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 28, 页码 14539-14550出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp55526g
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Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn-Sham molecular energy in terms of Bader's partition, discussing how Pendas' Interacting Quantum Atoms framework could be adapted to a DFT context. Besides, another bridge between these two theories is built through a general formalism able to generate new local descriptors from any second-order density gradient expansion. These approaches are then applied to two classes of intramolecular bonds: between two electronegative atoms and intramolecular hydrogen bonds, illustrating how fruitful a dialog between both theories can be.
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