Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition

摘要

The Orbital Communication Theory of the chemical bond, in which molecules are treated as information systems transmitting "signals"of electron allocations to Atomic Orbitals, is extended to cover the local resolution level of electron distributions and the Configuration-Interaction (CI, multi-determinantal) description of molecular states. These communication systems generate the information-theoretic measures of both the absolute and relative multiplicities of chemical bonds, as well as the bond covalent (communication-noise) and ionic (information-flow) components.The orbital/local communications via the CI ensembles of the occupied molecular orbitals in such generalized molecular states are investigated. Illustrative two-orbital model and its prototype Valence-Bond structures are examined in a more detail.