title: Hückel-Lewis projection method: a "weights watcher" for mesomeric structures.
abstract: A new approach to extract the coefficients and weights of Lewis structures from the Hückel wave function is designed: Hückel-Lewis projection (HL-P). The weights are obtained by projection on overlapping Lewis structures. This straightforward alternative to ab initio approaches is detailed and used on typical cases, including acrolein, allyl radical, pyrrole-like systems, and imidazolylidene. A trust parameter is defined and shown as a guide to retrieve the most important Lewis structures. The emblematic examples of butadiene and benzene are chosen to illustrate the use of this parameter.
authors.affiliation: Institut des Sciences Moléculaires de Marseille (iSm2), Université d'Aix-Marseille I-CNRS, UMR 6263, 13397 Marseille Cedex 20, France.
authors.forename: Yannick
authors.initials: Y
authors.lastname: Carissan
authors.forename: Denis
authors.initials: D
authors.lastname: Hagebaum-Reignier
authors.forename: Nicolas
authors.initials: N
authors.lastname: Goudard
authors.forename: Stéphane
authors.initials: S
authors.lastname: Humbel