Analysis of complexity measures and information planes of selected molecules in position and momentum spaces

Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Jesús S. Dehesa, Sheila López-Rosa, Nelson Flores-Gallegos
2010 Physical Chemistry, Chemical Physics - PCCP  
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
more » ... 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.
doi:10.1039/b927055h pmid:20473427 fatcat:6ugnynktcjf7nfl2k6mfx2avja