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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 7-8: Special Issue in honour of Andreas Savin
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Development and Application of Quantum-Chemistry Interpretative Methods

Quantum polyhedra in LCAO MO theory

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Pages 1236-1249 | Received 05 Jun 2015, Accepted 20 Aug 2015, Published online: 16 Oct 2015
 

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

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.

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