Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants

Entropy (Basel). 2020 Jul 7;22(7):749. doi: 10.3390/e22070749.

Abstract

The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and interacting subsystems in the model donor-acceptor reactive system are compared and configurations of the mutually-closed and -open equidensity orbitals are tackled. The density matrices for subsystems in reactive complexes are used to describe the entangled molecular fragments and electron communications in donor-acceptor systems which determine the entropic multiplicity and composition of chemical bonds between reactants.

Keywords: acid-base systems; density matrices; electron communications; reactivity theory; resultant information descriptors; state continuity.