Theoretical characterization of electronic states in interacting chemical systems.
In this article we characterize, by means of the perturbed matrix method, the response of the electronic states of a chemical system to the perturbing environment. In the theory section we describe in detail the basic derivations and implications of the method, extending its theoretical framework to treat possible excitonic effects, and we show how to characterize the perturbed electronic states. Finally, by using a set of chemical systems interacting with complex atomic-molecular environments, we describe the nature and general features of the electronic state mixing and transitions as caused by atomic and molecular interactions.
Amadei
Andrea
A
Dipartimento di Scienze e Tecnologie Chimiche, Universita di Roma "Tor Vergata," via della Ricerca Scientifica 1, 00133 Roma, Italy. andrea.amadei@uniroma2.it
D'Alessandro
Maira
M
D'Abramo
Marco
M
Aschi
Massimiliano
M
D004583:Electrons; D008722:Methods; D008956:Models, Chemical; D008958:Models, Molecular