A claim that ionic bonds exist only in ionic solids is critically analyzed by focusing on the controversial LiH molecule, classified as covalent by non-orthogonal valence bond supporters, polar-covalent by molecular orbital advocates, and ionic by real-space proponents. Using orbital invariant techniques we show that LiH can be regarded ionic in the same manner that dihydrogen is considered covalent.
Á. Martín Pendás, D. J. L. Rodriges and E. Francisco, Phys. Chem. Chem. Phys., 2025, 27, 1789 DOI: 10.1039/D4CP04353G
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