Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2012.10.057
Title: Rate coefficient for the important interstellar radiative association between CH3 + and H2 from classical reaction dynamics
Authors: Patuwo, M.Y.
Lim, M.B.
Bettens, R.P.A. 
Issue Date: 3-Jan-2013
Citation: Patuwo, M.Y., Lim, M.B., Bettens, R.P.A. (2013-01-03). Rate coefficient for the important interstellar radiative association between CH3 + and H2 from classical reaction dynamics. Chemical Physics Letters 555 : 247-251. ScholarBank@NUS Repository. https://doi.org/10.1016/j.cplett.2012.10.057
Abstract: The CH3 + + H2 → CH5 + + hν radiative associative reaction plays a major role in the synthesis of complex hydrocarbons in interstellar dust clouds and was studied using a part-classical, part-ab initio approach. A first-principles potential energy surface (PES) at CCSD/6-311++G(2df, 2pd) was constructed from a set of 828 data points in configurational space using modified Shepard interpolation, and was used in conjuction with long-range perturbation theory at large intermolecular distances. Data points are chosen so as to optimize PES construction according to the GROW software algorithm. Classical reaction dynamics was employed to infer the reaction rate coefficient. © 2012 Elsevier B.V. All rights reserved.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/94655
ISSN: 00092614
DOI: 10.1016/j.cplett.2012.10.057
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