Generalized electronic diabatic approach to structural similarity and the Hammond postulate

Arteca, Gustavo A.Uppsala universitet,Institutionen för fysikalisk och analytisk kemi (författare)

We revisit the notion of structural similarity along a reaction path within the context of a generalized electronic diabatic (GED) molecular model. In this approach, a reaction involving two closed-shell stable species is described as the evolution of a quantum state that superimposes at least three diabatic electronic species (reactant, product, and an open-shell transition state) coupled by an external electromagnetic field. Reactant and product amplitudes in this general state are also modulated by changing the geometry of a system of classical positive charges interacting with the electrons. By mapping these amplitudes over nuclear configurational space, we can follow the total quantum state along a reaction coordinate and establish its similarity to each of the diabatic species. As a result, chemical processes, and useful notions such as those of energy barriers and the Hammond postulate, emerge as consequence of Franck-Condon-like transitions between quantum states.

Tapia, OrlandoUppsala universitet,Institutionen för fysikalisk och analytisk kemi(Swepub:uu)orlatapi (författare)
Uppsala universitetInstitutionen för fysikalisk och analytisk kemi (creator_code:org_t)

Ingår i:International Journal of Quantum Chemistry: Wiley107:2, s. 382-3950020-76081097-461X

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