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

Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 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.

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