From quantum superposition to orbital communication

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Dariusz W. Szczepanik, Emil Zak, Janusz Mrozek The orbital communication theory (OCT) by Nalewajski is derived step by step from first principles of quantum mechanics. It is shown that the entropy representation within the molecular orbital theory arises as a natural consequence of the probabilistic interpretation of quantum superposition. The algebra of selected types of molecular information channels is reinvestigated within the framework of the theory of Markov chains and several representative models of molecular communication systems in atomic-orbital resolution are discussed. The presented results show that the Shannon entropy alone, i.e. with no insight into its components - mutual information and conditional entropy, does not allow one to correctly identify the source of uncertainty connected with the electron probability distribution, which in some cases leads to wrong conclusions about the electron delocalization effects in a molecule. Graphical abstract

Source: Computational and Theoretical Chemistry - June 17, 2017 Category: Chemistry Source Type: research