Quantum polyhedra in LCAO MO theory

This paper presents the definition and characterisation of quantum molecular polyhedra. They are taken here within the description of a single molecule, using quantum molecular orbital (MO) density functions as vertices. The formalism and parameters associated to these mathematical structures are an...

• Main Author: Carbo Dorca, R. (author)
• Format: article
• Published: 2016
• Subjects: collective MO distances; condensed MO indices; LCAO MO theory; MO density functions; Quantum molecular polyhedra; statistical-like functions
• Online Access: http://dspace.utpl.edu.ec/handle/123456789/18956