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

Journal of Chemical Physics

Volumn 135, Issue 3, 2011, Pages

  Jambrina, P G ^a,b   García, Ernesto ^c   Herrero, Vctor J ^d   Sez Rbanos, Vicente ^e   Aoiz, F J ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b UNIVERSITY OF SALAMANCA   (Spain)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^d INSTITUTO DE ESTRUCTURA DE LA MATERIA   (Spain)

^e UNIVERSIDAD POLITÉCNICA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER MOBILITY; ISOTOPES; QUANTUM THEORY;

KINETIC ISOTOPE EFFECTS; NEGATIVE MUONS; QUANTUM MECHANICAL; QUASI-CLASSICAL-TRAJECTORY CALCULATIONS; QUASICLASSICAL TRAJECTORIES; RATE COEFFICIENTS; TEMPERATURE RANGE; ZERO-POINT ENERGIES;

TRAJECTORIES;

EID: 79960915812     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3611400     Document Type: Article

References (43)

1. K. Wiberg, Chem. Rev. 55, 713 (1955). 10.1021/cr50004a004
2. J. Bigeleisen and M. Wolfsberg, Adv. Chem. Phys. 1, 15 (1958). 10.1002/SERIES2007
3. F. H. Westheimer, Chem. Rev. 61, 265 (1961). 10.1021/cr60211a004
4. R. Weston, Science 158, 332 (1967). 10.1126/science.158.3799.332
5. B. Garret and D. Truhlar, J. Am. Chem. Soc. 102, 2559 (1980). 10.1021/ja00528a008
6. H. R. Mayne and J. P. Toennies, J. Chem. Phys. 75, 1794 (1981). 10.1063/1.442258
7. Y. Liu, D. Lu, A. Gonzalez-Lafont, D. Truhlar, and B. Garrett, J. Am. Chem. Soc. 115, 7806 (1993). 10.1021/ja00070a029
8. J. B. Song and E. A. Gislason, Chem. Phys. 214, 23 (1997). 10.1016/S0301-0104(96)00297-2 (Pubitemid 127010337)
9. F. J. Aoiz, L. Baares, V. J. Herrero, V. Sez Rbanos, and I. Tanarro, J. Phys. Chem. A 101, 6165 (1997). 10.1021/jp971368u
10. D. G. Fleming, D. J. Arsenau, O. Sukhorukov, J. H. Brewer, S. L. Mielke, G. C. Schatz, B. C. Garrett, K. A. Peterson, and D. G. Truhlar, Science 331, 448 (2011). 10.1126/science.1199421
11. M. H. Alexander, Science 331, 411 (2011). 10.1126/science.1201509
12. I. D. Reid, D. M. Garner, L. Y. Lee, M. Senba, D. J. Arsenau, and D. G. Fleming, J. Chem. Phys. 86, 5578 (1987). 10.1063/1.452530
13. Y. Sun, D. Kouri, D. Truhlar, and D. Schwenke, Phys. Rev. A 41, 4857 (1990). 10.1103/PhysRevA.41.4857
14. B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnusson, J. Phys. Chem. 84, 1730 (1980). 10.1021/j100450a013
15. B. Garrett and D. Truhlar, J. Chem. Phys. 79, 4931 (1983). 10.1063/1.445586
16. S. L. Mielke, D. W. Schwenke, G. C. Schatz, B. C. Garrett, and K. A. Peterson, J. Phys. Chem. A 113, 4479 (2009). 10.1021/jp8110887
17. R. T. Skodje and X. Yang, Int. Rev. Phys. Chem. 23, 253 (2004). 10.1080/01442350412331284616
18. F. J. Aoiz, L. Baares, and V. J. Herrero, Int. Rev. Phys. Chem. 24, 119 (2005). 10.1080/01442350500195659 (Pubitemid 41312443)
19. D. C. Chatfield, R. S. Friedman, D. G. Truhlar, B. C. Garrett, and D. W. Schwenke, J. Am. Chem. Soc. 113, 486 (1991). 10.1021/ja00002a016
20. D. C. Chatfield, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Faraday Discuss. 91, 289 (1991). 10.1039/dc9919100289
21. D. C. Chatfield, S. L. Mielke, T. C. Allison, and D. G. Truhlar, J. Chem. Phys. 112, 8387 (2000). 10.1063/1.481443
22. F. J. Aoiz, M. Brouard, C. Eyles, J. F. Castillo, and V. Sez Rbanos, J. Chem. Phys. 125, 144105 (2006). 10.1063/1.2353837 (Pubitemid 44570771)
23. F. J. Aoiz, V. J. Herrero, M. P. de Miranda, and V. Sez Rbanos, Phys. Chem. Chem. Phys. 9, 5367 (2007). 10.1039/b709161c
24. D. Dai, C. C. Wang, S. A. Harich, X. Wang, X. Yang, S. D. Chao, and R. T. Skodje, Science 300, 1730 (2003). 10.1126/science.1084041 (Pubitemid 36712565)
25. H. Kornweitz, A. Persky, and M. Baer, J. Chem. Phys. 94, 5524 (1991). 10.1063/1.460487
26. F. J. Aoiz, V. J. Herrero, and V. Sez Rbanos, J. Chem. Phys. 97, 7423 (1992). 10.1063/1.463514
27. W. Dong, C. Xiao, T. Wang, D. Dai, X. Yang, and D. H. Zhang, Science 327, 1501 (2010). 10.1126/science.1185694
28. S. C. Althorpe, Science 327, 1460 (2010). 10.1126/science.1187822
29. J. Zhang, D. Dai, C. C. Wang, S. A. Harich, X. Wang, X. Yang, M. Gustafsson, and R. T. Skodje, Phys. Rev. Lett. 96, 093201 (2006). 10.1103/PhysRevLett.96.093201 (Pubitemid 43385034)
30. M. Gustafson, R. T. Skodje, J. Zhang, D. Dai, S. A. Harich, X. Wang, and X. Yang, J. Chem. Phys. 124, 241105 (2006). 10.1063/1.2217015 (Pubitemid 43993011)
31. A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 104, 7139 (1996). 10.1063/1.471430
32. D. Skouteris, J. F. Castillo, and D. E. Manolopoulos, Comput. Phys. Commun. 133, 128 (2000). 10.1016/S0010-4655(00)00167-3 (Pubitemid 32029044)
33. L. Bonnet and J.-C. Rayez, Chem. Phys. Lett. 277, 183 (1997). 10.1016/S0009-2614(97)00881-6
34. L. Bonnet and J.-C. Rayez, Chem. Phys. Lett. 397, 106 (2004). 10.1016/j.cplett.2004.08.068
35. L. Baares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J.-M. Launay, J. Chem. Phys. 118, 565 (2003). 10.1063/1.1527014
36. L. Bonnet, J. Chem. Phys. 128, 044109 (2008). 10.1063/1.2827134 (Pubitemid 351191589)
37. G. Czako and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009). 10.1063/1.3276633
38. P. G. Jambrina, F. J. Aoiz, N. Bulut, S. C. Smith, G. G. Balint-Kurti, and M. Hankel, Phys. Chem. Chem. Phys. 12, 1102 (2010). 10.1039/b919914d
39. L. Bonnet and J. Espinosa-Garcia, J. Chem. Phys. 133, 164108 (2010). 10.1063/1.3481781
40. S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garrett, D. G. Truhlar, J. V. Michael, M. C. Su, and J. W. Sutherland, Phys. Rev. Lett. 91, 063201 (2003). 10.1103/PhysRevLett.91.063201
41. G. C. Schatz, J. Chem. Phys. 79, 5386 (1983). 10.1063/1.445702
42. F. J. Aoiz, L. Baares, and V. J. Herrero, in Advances in Classical Trajectory Methods: Comparison of Classical and Quantum Dynamics, edited by, W. L. Hase, (JAI Press, Stamford, Connecticut, 1998), Vol 3, p. 121.
43. K. N. Swamy and W. L. Hase, J. Phys. Chem. 87, 4715 (1983). 10.1021/j100246a034