Pauling's Conceptions of Hybridization and Resonance in Modern Quantum Chemistry.

Published in: Molecules (Basel, Switzerland) (2021)

We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling's qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology.

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