Open AccessQuantum Molecular Polyhedra and Atomic Populations
Author(s) -
Ramon CarbóDorca
Publication year - 2021
Publication title -
vaijñānika jagat
Language(s) - English
Resource type - Journals
ISSN - 1996-8949
DOI - 10.3126/sw.v14i14.34976
Subject(s) - polyhedron , linear combination of atomic orbitals , formalism (music) , quantum , basis set , physics , electronic structure , theoretical physics , quantum mechanics , density functional theory , mathematics , geometry , art , musical , visual arts
The present paper uses the LCAO MO theory formalism. The structure of the first order electronic density function is decomposed in two kinds of quantum polyhedra to discuss the behavior of quantum atomic populations. Among the many aspects one can consider about atomic populations here, the quantum mechanical structure of the density function is taken as the most important characteristic to think about. Apart of the usual one-electron basis set, centered in the molecular atoms, there is also discussed the possibility that the three-dimensional space where the molecular structures are described can be also the site of basis functions centered in points non-coincident with atomic positions.