Carlson Benjamin J, Falcetta Michael F, Slimak Stephen R, Jordan Kenneth D
Department of Chemistry, Grove City College, Grove City, Pennsylvania 16127 United States.
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
J Phys Chem Lett. 2021 Feb 4;12(4):1202-1206. doi: 10.1021/acs.jpclett.0c03738. Epub 2021 Jan 22.
The stabilization method is widely used to theoretically characterize temporary anions and other systems displaying resonances. In this approach, information about a metastable state is encoded in the interaction of a diabatic discrete state and discretized continuum solutions, the energy of which are varied by scaling the extent of the basis set. In this work, we identify the aspects of the coupling between the discrete state and the discretized continuum states that encode information about the existence of complex stationary points and, hence, complex resonance energies in stabilization graphs. This allows us to design a simple two-level model for extracting complex resonance energies from stabilization graphs. The resulting model is applied to the Π anion state of N.
稳定化方法被广泛用于从理论上表征暂时阴离子和其他显示共振的体系。在这种方法中，关于亚稳态的信息被编码在一个绝热离散态与离散化连续态的相互作用中，通过缩放基组的范围来改变它们的能量。在这项工作中，我们确定了离散态与离散化连续态之间耦合的各个方面，这些方面编码了关于复驻点的存在以及因此在稳定化图中的复共振能量的信息。这使我们能够设计一个简单的双能级模型，用于从稳定化图中提取复共振能量。所得模型应用于氮的Π阴离子态。
