The detailed description of chemical reaction rates is embodied in transition state theory
(TST), now recognized as one of the great achievements of theoretical chemistry. TST …

Roaming is a recently verified unusual pathway to molecular products from unimolecular
dissociation of an energized molecule. Here we present the evidence for this pathway for …

Since the discovery of roaming as an alternative molecular dissociation pathway in
formaldehyde (H2CO), it has been indirectly observed in numerous molecules. The …

There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …

Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …

In this review the roaming pathway in chemical reaction dynamics is described and
illustrated. After a brief review and illustration of this pathway, an update on the chemical …

Classical chemical dynamics simulations of post-transition state dynamics are reviewed.
Most of the simulations involve direct dynamics for which the potential energy and gradient …

A survey is presented of theoretical models and computational studies for unimolecular
reaction dynamics. Intrinsic RRKM and non-RRKM dynamics are described, and properties …

The phenomenon of roaming in chemical reactions has now become both commonly
observed in experiment and extensively supported by theory and simulations. Roaming …

A direct dynamics simulation at the B3LYP/6-311+ G (d, p) level of theory was used to study
the F-+ CH3OOH reaction dynamics. The simulations are in excellent agreement with a …