Resultant entropy/information, phase/entropy continuity and bond multiplicities in degenerate electronic states

摘要

The probability and phase/current facets of electronic states generate the classical and nonclassical information terms, respectively. The current-related supplements of the classical information measures and continuity equations for these degrees-of-freedom are summarized. The continuity of the resultant quantum entropy is also explored. This thermodynamic-like description is applied to discuss the temporal aspect of the promolecule-to-molecule transition in . The Wiberg-type bond multiplicity concept is extended to cover the degenerate electronic states. They generally exhibit finite spatial phases and hence nonvanishing electronic currents, and thus also nonzero nonclassical contributions to the resultant content of the state entropy/information. Illustrative example of the excited configurations in the -electron ring of benzene is investigated using the complex framework of the (ground-state equivalent) molecular orbitals in Huckel approximation. To validate these generalized concepts, correlations between the -bond orders/multiplicities and orbital excitation energies are explored.