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

ABSTRACT: 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.

SUBMITTER: Glendening ED

PROVIDER: S-EPMC8303469 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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

Glendening Eric D ED Weinhold Frank F

Molecules (Basel, Switzerland) 20210706 14

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. ...[more]

PMID: 34299384

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