Atoms 2026, 14(7), 48; https://doi.org/10.3390/atoms14070048 (registering DOI) - 26 Jun 2026
Abstract
Ionization potentials and electron affinities provide the energetic basis for several conceptual density functional theory descriptors, but their use in donor–acceptor maps requires careful distinction between physically bound anions, weak or borderline electron-affinity cases, and formally computed diagnostic states. In this work, a
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Ionization potentials and electron affinities provide the energetic basis for several conceptual density functional theory descriptors, but their use in donor–acceptor maps requires careful distinction between physically bound anions, weak or borderline electron-affinity cases, and formally computed diagnostic states. In this work, a periodic donor–acceptor descriptor map was constructed for main-group atoms from H to Kr using a
(This article belongs to the Section Quantum Chemistry, Computational Chemistry and Molecular Physics)
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