Roaming atoms and radicals: a new mechanism in molecular dissociation
AG Suits - Accounts of chemical research, 2008 - ACS Publications
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 …
(TST), now recognized as one of the great achievements of theoretical chemistry. TST …
Roaming radicals
JM Bowman, BC Shepler - Annual review of physical chemistry, 2011 - annualreviews.org
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 …
dissociation of an energized molecule. Here we present the evidence for this pathway for …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
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 …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
[HTML][HTML] H2 roaming chemistry and the formation of H3+ from organic molecules in strong laser fields
Roaming mechanisms, involving the brief generation of a neutral atom or molecule that
stays in the vicinity before reacting with the remaining atoms of the precursor, are providing …
stays in the vicinity before reacting with the remaining atoms of the precursor, are providing …
Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation
BR Heazlewood, MJT Jordan… - Proceedings of the …, 2008 - National Acad Sciences
Reaction pathways that bypass the conventional saddle-point transition state (TS) are of
considerable interest and importance. An example of such a pathway, termed “roaming,” has …
considerable interest and importance. An example of such a pathway, termed “roaming,” has …
Wigner's dynamical transition state theory in phase space: classical and quantum
We develop Wigner's approach to a dynamical transition state theory in phase space in both
the classical and quantum mechanical settings. The key to our development is the …
the classical and quantum mechanical settings. The key to our development is the …
Roaming Reactions and Dynamics in the van der Waals Region
AG Suits - Annual Review of Physical Chemistry, 2020 - annualreviews.org
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 …
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …
Infrared radiation and planetary temperature
RT Pierrehumbert - Physics Today, 2011 - pubs.aip.org
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Classical trajectory simulations of post-transition state dynamics
U Lourderaj, K Park, WL Hase - International Reviews in Physical …, 2008 - Taylor & Francis
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 …
Most of the simulations involve direct dynamics for which the potential energy and gradient …