𝔖 Bobbio Scriptorium
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What I like about Hückel theory

✍ Scribed by Werner Kutzelnigg

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
146 KB
Volume
28
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

We start with some biographical notes on Erich Hückel, in the context of which we also mention the merits of Otto Schmidt, the inventor of the free‐electron model. The basic assumptions behind the HMO (Hückel Molecular Orbital) model are discussed, and those aspects of this model are reviewed that make it still a powerful tool in Theoretical Chemistry. We ask whether HMO should be regarded as semiempirical or parameter‐free. We present closed solutions for special classes of molecules, review the important concept of alternant hydrocarbons and point out how useful perturbation theory within the HMO model is. We then come to bond alternation and the question whether the π or the σ bonds are responsible for bond delocalization in benzene and related molecules. Möbius hydrocarbons and diamagnetic ring currents are other topics. We come to optimistic conclusions as to the further role of the HMO model, not as an approximation for the solution of the Schrödinger equation, but as a way towards the understanding of some aspects of the Chemical Bond. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007

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