title: Analysis of complexity measures and information planes of selected molecules in position and momentum spaces.
abstract: The Fisher-Shannon and LMC shape complexities and the Shannon-disequilibrium, Fisher-Shannon and Fisher-disequilibrium information planes, which consist of two localization-delocalization factors, are computed in both position and momentum spaces for the one-particle densities of 90 selected molecules of various chemical types, at the CISD/6-311++G(3df,2p) level of theory. We found that while the two measures of complexity show general trends only, the localization-delocalization planes clearly exhibit chemically significant patterns. Several molecular properties (energy, ionization potential, total dipole moment, hardness, electrophilicity) are analyzed and used to interpret and understand the chemical nature of the composite information-theoretic measures above mentioned. Our results show that these measures detect not only randomness or localization but also pattern and organization.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340-México D.F., México. esquivel@xanum.uam.mx
authors.forename: Rodolfo O
authors.initials: RO
authors.lastname: Esquivel
authors.forename: Juan Carlos
authors.initials: JC
authors.lastname: Angulo
authors.forename: Juan
authors.initials: J
authors.lastname: Antolín
authors.forename: Jesús S
authors.initials: JS
authors.lastname: Dehesa
authors.forename: Sheila
authors.initials: S
authors.lastname: López-Rosa
authors.forename: Nelson
authors.initials: N
authors.lastname: Flores-Gallegos
mesh_terms: D004583:Electrons; D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D007477:Ions