Amadei Andrea, D'Alessandro Maira, D'Abramo Marco, Aschi Massimiliano
Dipartimento di Scienze e Tecnologie Chimiche, Universita di Roma "Tor Vergata," via della Ricerca Scientifica 1, 00133 Roma, Italy.
J Chem Phys. 2009 Feb 28;130(8):084109. doi: 10.1063/1.3080887.
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.
在本文中，我们借助微扰矩阵方法描述了化学系统电子态对微扰环境的响应。在理论部分，我们详细阐述了该方法的基本推导和含义，将其理论框架扩展以处理可能的激子效应，并展示了如何表征微扰后的电子态。最后，通过使用一组与复杂原子 - 分子环境相互作用的化学系统，我们描述了由原子和分子相互作用引起的电子态混合和跃迁的性质及一般特征。
