1. Quantum polyhedra in LCAO MO theory
- Author
-
Ramon Carbó-Dorca
- Subjects
Biophysics ,010402 general chemistry ,01 natural sciences ,Polyhedron ,Computational chemistry ,Quantum mechanics ,0103 physical sciences ,Molecule ,Molecular orbital ,Physical and Theoretical Chemistry ,Molecular Biology ,Quantum ,Quantum molecular polyhedra ,Physics ,MO density functions ,010304 chemical physics ,condensed MO indices ,collective MO distances ,Molecular orbital theory ,Condensed Matter Physics ,0104 chemical sciences ,Formalism (philosophy of mathematics) ,LCAO MO theory ,Linear combination of atomic orbitals ,statistical-like functions ,Mathematical structure - 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). © 2015 Taylor & Francis more...
- Published
- 2015
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