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).

GRAPHICAL ABSTRACT

KEYWORDS:

• Quantum molecular polyhedra
• MO density functions
• LCAO MO theory
• statistical-like functions
• collective MO distances
• condensed MO indices

Disclosure statement

No potential conflict of interest was reported by the author.

Additional information

Funding

The author wishes to specify that this work has been developed under a Prometeo fellowship, and acknowledges the SENESCYT, Government of Ecuador, for granting it.