Theoretical characterization of electronic states in interacting chemical systems

Author(s): Amadei A (Amadei, Andrea)1, D'Alessandro M (D'Alessandro, Maira)2, D'Abramo M (D'Abramo, Marco)3,4, Aschi M (Aschi, Massimiliano)5
Source: JOURNAL OF CHEMICAL PHYSICS    Volume: 130    Issue: 8  Article Number: 084109    Published: FEB 28 2009  
  References: 30        

FULL TEXT

Abstract

 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.