Comparison of information-theoretic products and inequalities for the lowest bound and unbound electronic states of H2+ based on exact calculation

A study of information-theoretic properties of molecular bond on the example of the ground (bound) 1s sigma(g) and the lowest excited (unbound) 2p sigma(u) states of H-2(+) was conducted. Data about general information-theoretic measures, information products (Cramer-Rao, Fisher-Shannon information, and LMC complexity) and their inequalities in position and momentum spaces as a function of internuclear distance R = 0.2-20 a.u. were obtained by an exact numerical calculation of the wave function. A systematic correlation between these information products was established. It was found that LMC complexity is most sensitive and detailed among these information products. A clear correlation between accuracy of determination of energy and information products in the simplest LCAO model compared to results of the exact calculation was observed. (C) 2019 Elsevier B.V. All rights reserved.