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DICP paper as “Editors’ Choice for 2012” in JCP
  English.dicp.cas.cn    Posted:2013-04-25

A paper involving dynamics of the D+H2O exchange reaction, written by DICP scientists Bina Fu and Donghui Zhang and published in the Journal of Chemical Physics last year, was picked up as one of the papers in the “2012 Editors’ Choice” of the magazine (http://jcp.aip.org/ec2012). Starting from 2009, JCP has been publishing a special edition each year for excellent papers of the year chosen by the editors. In the present edition, only eight papers from the field of gas phase dynamics were selected.

This DICP paper, as a succeeding study of the work on exchange reaction of the H atom and the water molecule (Chemical Science, 3, 270 (2012)) in this research group, has more than once been highly evaluated by international researchers. In this paper, it was for the first time that exact integral cross sections were calculated without any dynamical approximations in a four-atom exchange reaction. Due to the shallow C3v minimum along the reaction path, the signal of shape resonance was manifested as the existence of a distinct step-like feature on the cross section curve just above the threshold, and this was the first signalof shape resonance in chemical reactions being discovered. The accurate quantum dynamic calculations can serve as a useful predictive guide during experimental searching for shape resonances in reactions. Furthermore, the shape resonance induced features resulting from reaction tunneling were significantly diminished accordingly in the reaction of the D atom and the water molecule owing to the weaker tunneling capability of the deuterium atom reagent than the hydrogen atom reagent in the reaction. These accurate theoretical results thus rendered a good foundation for the studying of state-to-state quantum dynamics and for experimental searching of shape resonances in the four-atom exchange reaction.

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