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Rate coefficients for the mass extreme isotopologues of the H + H 2 reaction, namely, Mu H2, where Mu is muonium, and He H2, where He is a He atom in which one of the electrons has been replaced by a negative muon, have been calculated in the 200-1000 K temperature range by means of accurate quantum mechanical (QM) and quasiclassical trajectory (QCT) calculations and compared with the experimental and theoretical results recently reported by Fleming [Science 331, 448 (2011)]10.1126/science.1199421. The QCT calculations can reproduce the experimental and QM rate coefficients and kinetic isotope effect (KIE), kMu(T)kHe(T), if the Gaussian binning procedure (QCT-GB) - weighting the trajectories according to their proximity to the right quantal vibrational action - is applied. The analysis of the results shows that the large zero point energy of the MuH product is the key factor for the large KIE observed. © 2011 American Institute of Physics.Funding by the Spanish Ministry of Science and Innovation (Grant Nos. CTQ2008-02578, FIS2010-16455, and Consolider Ingenio 2010 CSD2009-00038). P.G.J. acknowledges the FPU fellowship AP2006-03740. The research was conducted within the Unidad Asociada Química Física Molecular between the UCM and the CSIC of Spain.Peer Reviewe

Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction?