Friday, October 25, 2013

Checks and Balances in Science… (#ACS #JPC-A #justpublished)

Science is self-correcting in a number of ways. It's true that sometimes the progress of science gets off the rails, seemingly falling into sink holes. Other times, it appears to find its course only through the jolt of a paradigm shift. However, most of the time, it moves forward with errors or missteps corrected naturally (or incrementally) by the community along the way. In our case, we recently made one (albeit small) such misstep. Specifically, in our recent article on roaming and transition state theory in the ketene isomerization reaction, we had a factor of 1/2 in the wrong place. (Check out my earlier blog post describing our earlier work.) Trouble was that the same factor had been mistyped in an earlier article by Gezelter and Miller, and we, like others before us, hadn't noticed it. Wiggins ran across our article before it was available in print, noticed the typo, and wrote to me about it. After some back and forth, including Miller, Gezelter and a few others, we agreed that the factor should have been there in the first place. The results of Gezelter and Miller's original article are o.k. because the typo was only in the text, not in their calculations. This left us wondering about our calculations. We reran them. The precise numbers changed, but fortunately all the qualitative results remained the same. Nevertheless, we just published a correction in the Journal of Physical Chemistry to clean up the issue and remove any doubt about the results.

Long story short, the scientific process worked. We published our results in an open setting. Someone across the Atlantic discovered an error that had endured in the literature through to us. He brought it to the attention of the community and us. We fixed it, and science moves on. There has been much talk in the common press in the past year about the persistence of errors in science. Indeed some of them persist because the internet tends to retain a memory of them. Sometimes searches find the article and not the subsequent correction. For the most part, though, these are rare events. I, like others, are just happy to get it right at the end of the day, and the scientific system works to help us get there.

The title of the article is "Correction to `Effects of Roaming Trajectories on the Transition State Theory Rates of a Reduced-Dimensional Model of Ketene Isomerization'" and the work was funded by the AFOSR. It was just published at J. Phys. Chem. A, 117, 10567 (2013).
Click on to access the article.

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