Local Description with Lewis Structures at the Hückel Level
Résumé
The chapter describes two approaches that aim at a semi-empirical description of Lewis structures and their interaction, within the Hückel method framework. They have been embedded in the HuLiS program, which is freely available since 2008. Two methods are described and discussed here. They are based either on a dressed Configuration Interaction (CI) hamiltonian matrix, called Hückel-Lewis-CI (HL-CI), or on an overlap-based approach, called the Hückel-Lewis-Projection method (HL-P).
Mots clés
Chemical Bond Chemistry Configuration Interaction Electronic Structure Hamiltonian Hückel Lewis Structures Molecular Orbital Overlap Matrix Resonance Theory Semi-Empirical
Chemical Bond
Chemistry
Configuration Interaction
Electronic Structure
Hamiltonian
Hückel
Lewis Structures
Molecular Orbital
Overlap Matrix
Resonance Theory
Semi-Empirical
Domaines
ChimieOrigine | Fichiers produits par l'(les) auteur(s) |
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