Entropy/information coupling between orbital-communications in molecular subsystems

摘要

The information coupling between chemical bonds in molecular fragments, e.g., distinct parts of a single molecule or reactants in the bimolecular system, is investigated within the orbital communication theory. The relevant overlap measures of the joint/conditional “probabilities” of simultaneous two-orbital probability scatterings on different sites are established within the standard restricted Hartree-Fock (SCF LCAO MO) theory and the associated entropy/information descriptors of the chemical interactions between the bond/reactivity phenomena in such molecular subsystems are explored. The relevant four-orbital bond-projections measure the external dependencies between the associated intra-fragment communications between atomic orbitals on each fragment, thus effectively accounting for the external communication couplings between the internal chemical bonds in each subsystem. Keywords Bond descriptors - Chemical bond theory - Entropy covalency - Information ionicity - Information theory - Many-orbital bond projections - Molecular information channels - Molecular subsystems - Orbital communications in molecules Throughout the paper A denotes a scalar quantity, A stands for a row-vector, and A represents a square/rectangular matrix. The numerical entropies are reported in bits, which correspond to the base 2 in the logarithmic measure of information.