HuLiS, a program to teach mesomerism and more

Nicolas M Goudard (1) , Denis M Hagebaum-Reignier (1) , Stéphane Humbel (1) , Yannick Carissan (1)

1 ISM2 - Institut des Sciences Moléculaires de Marseille

The HuLiS program is presented as a tool to decompose a delocalized wave function as a linear combination of localized electronic structures. The principles of the energy based HL-CI and the overlap based schemes HL-P are developed. The results obtained for a set of 10 relevant organic molecules are shown to compare very well with high level quantum chemistry calculations. A trust factor τ is introduced and its use is shown on the allyl radical case where symmetry must be taken into account.

Keywords: lewis; huckel; valence bond

Domains: Chemical Sciences; Theoretical and/or physical chemistry

Nicolas M Goudard, Denis M Hagebaum-Reignier, Stéphane Humbel, Yannick Carissan. HuLiS, a program to teach mesomerism and more. Journal of Physics: Conference Series, 2016, 738, pp.12015 - 12015. ⟨10.1088/1742-6596/738/1/012015⟩. ⟨hal-01380727⟩