title: Stationary Conditions of the Electron Density Along the Reaction Path: Connection with Conceptual DFT and Information Theory.
abstract: The Kohn-Sham density functional theory (DFT) formalism has been used to investigate the influence of the stationary behavior of the electron density (ρ(r⃗;s)) along a minimum energy path on the corresponding stationary conditions observed in the total potential energy of the reactive system, information theory measures (Shannon information entropy and Onicescu information energy), and chemical reactivity indexes (the chemical hardness). The theoretical treatment presented in this work, combined with DFT calculations on 3 different test reactions: Ḣ' + H2, Ḣ' + CH4and H-+ CH4, suggest that for any reactive system, properties that can be cast as a functional of the electron density, must exhibit stationary points along the IRC path modulated by the corresponding stationary behavior of the electron density.
authors.affiliation: Materials Measurement Laboratory, Chemical Sciences Division, National Institute of Standards and Technology , Gaithersburg, Maryland 20899, United States.
authors.forename: Carlos A
authors.identifier: http://orcid.org/0000-0001-9943-4551
authors.initials: CA
authors.lastname: Gonzalez
authors.affiliation: Escuela de Química, Facultad de Ciencias, Universidad Central de Venezuela , Apartado 47102 Caracas, 1041-A, República Bolivariana de Venezuela.
authors.forename: Emilio
authors.initials: E
authors.lastname: Squitieri
authors.affiliation: Escuela de Química, Facultad de Ciencias, Universidad Central de Venezuela , Apartado 47102 Caracas, 1041-A, República Bolivariana de Venezuela.
authors.forename: Hector J
authors.initials: HJ
authors.lastname: Franco
authors.affiliation: Departamento de Química, Universidad de Los Andes , Mérida, República Bolivariana de Venezuela.|Grupo de Química Computacional y Teórica, Colegio Politecnico de Ciencias e Ingeniería, Universidad San Francisco de Quito , Avenue Diego de Robles y Vía Interoceánica, PO Box 17-1200-841, Quito, Ecuador.
authors.forename: Luis C
authors.initials: LC
authors.lastname: Rincon