Journal article
AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs)
Abstract
A merging of Chemical Graph Theory (CGT) with the Quantum Theory of Atoms in Molecules (QTAIM) has recently been proposed through the usage of the “localization–delocalization matrices” (LDMs). An LDM of a molecule composed of n atoms lists the complete set of localization indices as its diagonal elements while the delocalization indices divided by two are entered as the off diagonal elements. In this manner the matrix summarizes the electron …
Authors
Sumar I; Cook R; Ayers PW; Matta CF
Journal
Computational and Theoretical Chemistry, Vol. 1070, , pp. 55–67
Publisher
Elsevier
Publication Date
10 2015
DOI
10.1016/j.comptc.2015.07.014
ISSN
2210-271X