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Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)1614-1626
Number of pages13
JournalPhysical Chemistry Chemical Physics
Early online date12 Dec 2016
DateAccepted/In press - 12 Dec 2016
DateE-pub ahead of print - 12 Dec 2016
DatePublished (current) - 14 Jan 2017


Velocity map imaging (VMI) measurements and quasi-classical trajectory (QCT) calculations on a newly developed, global potential energy surface (PES) combine to reveal the detailed mechanisms of reaction of Cl atoms with n-pentane. Images of the HCl(v=0, J=1, 2 and 3) products of reaction at a mean collision energy of 33.5 kJ mol-1 determine the centre-of-mass frame angular scattering and kinetic energy release distributions. The HCl products form with relative populations of J= 0-5 levels that fit to a rotational temperature of 138 +/- 13 K. Product kinetic energy release distributions agree well with those derived from a previous VMI study of the pentyl radical co-product [Estillore et al., J. Chem. Phys. 2010, 132, 164313], but the angular distributions show more pronounced forward scattering. The QCT calculations reproduce many of the experimental observations, and allow comparison of the site-specific dynamics of abstraction of primary and secondary H-atoms. They also quantify the relative reactivity towards Cl atoms of the three different H-atom environments in n-pentane.

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