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Generalized electronic diabatic approach to structural similarity and the Hammond postulate
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- Arteca, Gustavo A. (author)
- Uppsala universitet,Institutionen för fysikalisk och analytisk kemi
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- Tapia, Orlando (author)
- Uppsala universitet,Institutionen för fysikalisk och analytisk kemi
- (creator_code:org_t)
- 2006-09-05
- 2007
- Swedish.
- In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 107:2, s. 382-395
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- diabatic states
- energy barriers
- transition state
- Hammond postulate
- reaction probabilities
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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