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• W3097625743 abstract "Abstract The π ‐electron molecule is planar (but the strict planarity requirement may be relaxed), with a set of electrons residing on the (valence) molecular orbitals of the π ‐symmetry ( π MOs). The quantum state of these electrons influences the geometry of the molecule, most notably the bond lengths. The Hückel molecular orbital (HMO) model provides the simplest (yet quite effective) description of the π MOs. Longuet‐Higgins and Salem, and their followers, made efforts to augment this model by making its empirical parameters dependent on the bond lengths; this approach was later often referred to as the SC β HMO model. In the present paper, we introduce the AugHMO model that is a generalization of these earlier efforts. We show that the mathematical formulation of this model necessarily implies the principle of a bond‐order–bond‐length (BO‐BL) relationship that is universal for a given type of bond (C–C, C–N, etc.) in all π ‐electron molecules. A plausible assumption that the BO‐BL relationship is a linear one leads to a family of workable computational methods, such as the Hückel–Su–Schrieffer–Heeger method and the Hückel–Longuet–Higgins–Salem method. Our AugHMO model is developed with the following goals in mind: (i) to offer a predictive tool for calculating the bond lengths in π ‐electron molecules, capable of dealing with very large systems; (ii) to provide insights into the problem of coupling between the π ‐electrons and the bond lengths; and (iii) to offer a simple educational model illustrating the principles of geometry optimization in quantum chemistry (involving the gradient and Hessian of the molecular energy)." @default.
• W3097625743 created "2020-11-09" @default.
• W3097625743 creator A5008804382 @default.
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• W3097625743 date "2020-10-27" @default.
• W3097625743 modified "2023-10-03" @default.
• W3097625743 title "Augmented Hückel molecular orbital model of <i>π</i> ‐electron systems: from <i>topology</i> to <i>metric</i> . I. General theory" @default.
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• W3097625743 doi "https://doi.org/10.1002/poc.4154" @default.
• W3097625743 hasPublicationYear "2020" @default.
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