Jensen–Tsallis divergence and atomic dissimilarity for ionized systems in conjugated spaces

A generalization of the original Jensen–Shannon divergence (JSD) is presented in this work, which gives rise to a non-extensive one-parameter divergence providing a powerful dissimilarity measure between electronic distributions. The analysis performed in this study employs the JTD measure to compare one-particle densities of neutral and ionized atomic systems, that generalizes and improves some previous results based on other measures of divergence. Such an improvement mainly arises from the capability of JTD to modify, by means of its order parameter, the relative contribution of specific relevant regions of the atomic densities under comparison, in both position and momentum spaces. Relevant information of the ionization processes attending to structural pattern and periodicity is found, as well as the strong correlation between extremal values of the neutral–cation JTD and those of the atomic ionization potential. Similar conclusions are obtained from processes involving an anion. The analysis includes a study of the dependence of JTD on its order for fixed atomic couples.