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Your search keyword '"condensed MO indices"' showing total 2 results
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2 results on '"condensed MO indices"'

1. Quantum polyhedra in LCAO MO theory.

Author

Carbó-Dorca, Ramon

Subjects
*POLYHEDRA, *QUANTUM theory, *MOLECULAR orbitals, *DENSITY functionals, *PARAMETER estimation
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). [ABSTRACT FROM PUBLISHER]

Published
2016
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2. 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

Published
2015
Full Text
View/download PDF

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