Jump to main content
Jump to site search

Issue 24, 2017
Previous Article Next Article

Theories and simulations of roaming

Author affiliations


The phenomenon of roaming in chemical reactions has now become both commonly observed in experiment and extensively supported by theory and simulations. Roaming occurs in highly-excited molecules when the trajectories of atomic motion often bypass the minimum energy pathway and produce reaction in unexpected ways from unlikely geometries. The prototypical example is the unimolecular dissociation of formaldehyde (H2CO), in which the “normal” reaction proceeds through a tight transition state to yield H2 + CO but for which a high fraction of dissociations take place via a “roaming” mechanism in which one H atom moves far from the HCO, almost to dissociation, and then returns to abstract the second H atom. We review below the theories and simulations that have recently been developed to address and understand this new reaction phenomenon.

Graphical abstract: Theories and simulations of roaming

Back to tab navigation

Article information

07 Aug 2017
First published
05 Oct 2017

Chem. Soc. Rev., 2017,46, 7615-7624
Article type
Review Article

Theories and simulations of roaming

J. M. Bowman and P. L. Houston, Chem. Soc. Rev., 2017, 46, 7615
DOI: 10.1039/C7CS00578D

Social activity

Search articles by author