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Article
Comparison of Halogen with Proton Transfer. Symmetric and Asymmetric Systems
Chemical Physics Letters
  • Jia Lu, Utah State University
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
7-10-2019
Publisher
Elsevier BV
Creative Commons License
Creative Commons Attribution-Noncommercial-No Derivative Works 4.0
Abstract

The transfer of the halogen atom X within (A⸳⸳X⸳⸳A)+ systems was calculated for A = NH3, OH2, and CH3, and where X=Cl, Br, and I. These potentials are similar to those computed for equivalent proton transfers. Each contains a single symmetric well for short R(A⸳⸳A) distances. As R is stretched a second minimum appears, separated from the first by a transfer barrier E† which climbs quickly as R is elongated. The central X prefers association with the N in asymmetric systems (H3NX⸳⸳OH2)+, but a second (H3N⸳⸳XOH2)+ minimum, albeit less stable than the first, can appear if R(N⸳⸳O) is stretched.

Citation Information
Lu, J., Scheiner, S. I. (2019). Comparison of halogen with proton transfer. Symmetric and asymmetric systems. Chemical Physics Letters, 731, 136593. http://www.sciencedirect.com/science/article/pii/S0009261419305640