Viewpoint pubs.acs.org/JPCA
Cite This: J. Phys. Chem. A 2019, 123, 3057−3057
Viewpoint: New Physical Insights from Kinetics Studies he Journal of Physical Chemistry (JPC) is committed to publishing research studies with significant physical insight. This Viewpoint discusses the criteria by which kinetics papers are considered appropriate for publication in JPC and provides information for authors about preparing kinetics manuscripts for the Journal. Kinetics is a core component of physical chemistry with a long and vibrant history. In 1889, Arrhenius introduced the idea of a reaction barrier to explain temperature-dependent reaction rates. In the 1930s, independent work by Eyring, Evans, and Polyani taught us how to do theory on reaction rates using transition state theory (also known as absolute rate or activated complex theory). These ideas continue to be powerful tools for investigating chemical and molecular transformations. Not all research reporting rate constants and barrier heights, however, is appropriate for publication in JPC. The Journal’s criterion that papers have significant physical insight means that authors doing kinetics research must make the case for the significance of their work. Authors need to articulate why members of the physical chemistry community should care about the research, both in the cover letter and the Introduction. Manuscripts should also clearly articulate the physical insights. The physical insights need to go beyond the observation that lower activation barriers are consistent with faster reaction rates. JPC is looking for kinetics papers that tell a molecular story rather than present tables of rate constants and the results of electronic structure calculations. The larger significance of a kinetics paper can be addressed by answering “why” is the reaction proceeding as observed, “how” did it get that way, and “what are the molecules doing?” Theory can provide important validations for experimental measurements, particularly when two measurements are at odds. Such work can help us understand what is correct and why the results differ. Theory can also help fill in gaps with models, thereby reducing uncertainties. Perhaps most importantly, theory can answer the question why. These aspects are particularly relevant for networks of reaction rates that occur in gaseous environments such as the atmosphere and in combustion. Such papers would benefit from a discussion of the impact of the work on the model and its predictions. There is room for better measurements and new techniques. New experimental and theoretical methods can offer new insight into “old” systems and reduce uncertainties. On the theory side, this could include better calculations of barrier heights, better corrections to transition state theory or better ways to handle tunneling. Work of this nature should identify the advantages of the new approach. The New Methods section (A4) could be a good match for authors developing new techniques in theory and measurements of kinetics. Kinetics has been and continues to be an important area of research in physical chemistry. The Journal of Physical Chemistry remains committed to publishing work in this area that increases our understanding of chemical processes.
Hua Guo
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University of New Mexico
Anne B. McCoy
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University of Washington
AUTHOR INFORMATION
ORCID
Amy S. Mullin: 0000-0002-7984-8869 Hua Guo: 0000-0001-9901-053X Anne B. McCoy: 0000-0001-6851-6634 Notes
The authors declare no competing financial interest.
Amy S. Mullin
University of Maryland
Published: April 11, 2019 © 2019 American Chemical Society
3057
DOI: 10.1021/acs.jpca.9b02535 J. Phys. Chem. A 2019, 123, 3057−3057
