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Use of Electron‐Density Plots in Applied Quantum Chemistry
Author(s) -
Absar Ilyas,
Van Wazer John R.
Publication year - 1978
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.197800801
Subject(s) - quantum chemistry , atomic orbital , molecular orbital , electron density , wave function , slater type orbital , electron , representation (politics) , molecule , dimension (graph theory) , basis set , statistical physics , linear combination of atomic orbitals , computational chemistry , physics , chemistry , quantum mechanics , mathematics , pure mathematics , supramolecular chemistry , politics , political science , law
The uses in applied quantum chemistry of computer‐produced three‐dimensional diagrams of electron‐density distributions are discussed. The two major catagories of such diagrams are contrasted; and advantages are described for plots showing as the third dimension the point‐by‐point electron density in a cross‐sectional cut (corresponding to the other two dimensions) through a molecule. Examples are presented to show how these plots may be used (1) to assess the adequacies of a given mathematical representation employed in the calculation of a wavefunction, (2) to clarify the interrelationship between an individual molecular orbital and the atomic orbitals of the constituent atoms, as well as (3) to explain the canonical set of molecular orbitals of any selected molecule. Furthermore these plots serve(4) to demonstrate clearly a replication of key characteristics between certain molecular orbitals in different molecules. These examples are accompanied by others which indicate how the electron‐density plots may be used(5) to understand and clarify accepted chemical dogma. Finally, the possibility is discussed of employing quantum calculations on a wider scale so as to be of value in the more practical aspects of chemistry.