Document Type
Article
Journal/Book Title
Chemical Physics Letters
Publication Date
7-10-2019
Publisher
Elsevier BV
Volume
731
First Page
1
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.
Last Page
13
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.
Recommended Citation
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
