Abstract
Determining the charge on an atom in molecules and materials is a long-standing open issue. Quantitative analysis with clear physical picture of charge transfer, electrostatic and covalent contributions to bond energy is highly desirable to advance the understanding of both charge and ionicity. However, the consensus among computations from quantum mechanics to semiempirical methods and state-of-the-art experimental measurement on fractional charge remains elusive. In this work, we generalize Born–Haber thermochemical cycle to compute fractional charge on an atom by delicately balancing the interplay of all interacting components, including charge transfer, electrostatic–covalent interactions and bond energy in molecules. The fractional charge of an atom in solid materials can be also computed straightforwardly with this scheme.
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