![6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure](https://static.chemtradehub.com/structs/103/1033202-59-3-2a8f.webp "6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure")
Modelling of reagent reorientation and tunneling in the activated exchange reaction N(2D) + H2 → NH + H
Literature Information
Publication Date
2002-03-25
DOI
10.1039/B109737G
Impact Factor
3.676
Authors
P. Larrégaray, L. Bonnet, J.-C. Rayez
View Original
Abstract
The Linear Transformation Model, recently proposed by the authors, describes the crossing of an early barrier in the case where a significant reorientation of the reagents occurs en route to the barrier top. The topology of the barrier as well as the mass combination considered are typically those involved in the title reaction. The model, however, was established within the framework of classical mechanics. It is thus not applicable to the case where tunneling is responsible for most or all of the reactivity. The present work aims at removing this shortcoming by incorporating a tunneling correction into the model. The reaction cross section found for the title reaction at a collision energy below the barrier height is in very good agreement with recent quantum mechanical calculations.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
Recommended Compounds
![2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure](https://static.chemtradehub.com/structs/107/1079649-94-7-ad4a.webp "2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure")
2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one
CAS Number:
1079649-94-7
Molecular Formula:
C9H9Cl2N3O
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