Low Temperature Rate Constants for the N + CN → N₂ + C Reaction: Two-Dimensional Quantum Capture Calculations on an Accurate Potential Energy Surface
The title reaction is thought to be responsible for the production of molecular nitrogen in interstellar clouds. In this work, we report quantum capture calculations on a new two-dimensional potential energy surface determined by interpolating high-level ab initio data. The low-temperature rate constant calculated using a capture model is quite large and has a positive temperature dependence, in agreement with a recent experiment. The origin of the aforementioned behaviors of the rate constant is analyzed.
J. Ma et al., "Low Temperature Rate Constants for the N + CN → N₂ + C Reaction: Two-Dimensional Quantum Capture Calculations on an Accurate Potential Energy Surface," Physical Chemistry Chemical Physics, vol. 14, no. 35, pp. 12090-12093, Royal Society of Chemistry, Sep 2012.
The definitive version is available at http://dx.doi.org/10.1039/c2cp41621b
International Standard Serial Number (ISSN)
Article - Journal
© 2012 Royal Society of Chemistry, All rights reserved.