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.
Funder
National Science Foundation
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Cited by
18 articles.
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