Quantum polyhedra in LCAO MO theory

Abstract:

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 analysed. Picture Drawn by Pep Camps, Girona (2015).

Año de publicación:

2016

Keywords:

• Condensed MO indices
• LCAO MO theory
• Statistical-like functions
• Collective MO distances
• quantum molecular polyhedra
• MO density functions

Fuente:

rraae

scopus