Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

Journal of Chemical Physics

Volumn 143, Issue 10, 2015, Pages

  Meng, Qingyong ^a   Chen, Jun ^a   Zhang, Dong H ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS;

HIGHLY ACCURATE; INVARIANT POLYNOMIALS; LOW TEMPERATURES; NEURAL NETWORK (NN); QUANTUM RATES; RATE COEFFICIENTS; RING POLYMERS; TRANSMISSION COEFFICIENTS;

RATE CONSTANTS;

EID: 84941363553     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4930860     Document Type: Article

References (36)

1. T. Wu, H.-J. Werner, and U. Manthe, Science 306 (5705), 2227-2229 (2004). 10.1126/science.1104085
2. C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, X. Xu, D. H. Zhang, and X. Yang, Science 333 (6041), 440-442 (2011). 10.1126/science.1205770
3. Y. Zhou and D. H. Zhang, J. Chem. Phys. 141, 194307 (2014). 10.1063/1.4902005
4. R. Welsch and U. Manthe, J. Chem. Phys. 142, 064309 (2015). 10.1063/1.4906825
5. A. Fernández-Ramos, J. A. Miller, S. J. Klippenstein, and D. G. Truhlar, Chem. Rev. 106 (11), 4518-4584 (2006). 10.1021/cr050205w
6. J. Liu and W. H. Miller, J. Chem. Phys. 131 (7), 074113 (2009). 10.1063/1.3202438
7. T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013). 10.1063/1.4792697
8. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
9. B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 125, 124105 (2006). 10.1063/1.2357599
10. S. Jang, A. V. Sinitskiy, and G. A. Voth, J. Chem. Phys. 140, 154103 (2014). 10.1063/1.4870717
11. S. C. Althorpe and T. J. H. Hele, J. Chem. Phys. 139, 084115 (2013). 10.1063/1.4819076
12. S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller, Annu. Rev. Phys. Chem. 64, 387-413 (2013). 10.1146/annurev-physchem-040412-110122
13. T. J. H. Hele, M. J. Willatt, A. Muolo, and S. C. Althorpe, J. Chem. Phys. 142, 191101 (2015). 10.1063/1.4921234
14. R. P. de Tudela, F. J. Aoiz, Y. V. Suleimanov, and D. E. Manolopoulos, J. Phys. Chem. Lett. 3, 493-497 (2012). 10.1021/jz201702q
15. Y. Li, Y. V. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700-705 (2014). 10.1021/jz500062q
16. Y. V. Suleimanov, R. Collepardo-Guevara, and D. E. Manolopoulos, J. Chem. Phys. 134, 044131 (2011). 10.1063/1.3533275
17. J. W. Allen, W. H. Green, Y. Li, H. Guo, and Y. V. Suleimanov, J. Chem. Phys. 138, 221103 (2013). 10.1063/1.4811329
18. Y. Li, Y. V. Suleimanov, J. Li, W. H. Green, and H. Guo, J. Chem. Phys. 138, 094307 (2013). 10.1063/1.4793394
19. J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys. 142, 204302 (2015). 10.1063/1.4921412
20. B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). 10.1063/1.4817187
21. J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). 10.1063/1.4832697
22. B. Jiang and H. Guo, J. Chem. Phys. 141, 034109 (2014). 10.1063/1.4887363
23. J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 154301 (2013). 10.1063/1.4801658
24. J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 221104 (2013). 10.1063/1.4811109
25. X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373-379 (2014). 10.1063/1674-0068/27/04/373-379
26. C. H. Bennett, " Molecular dynamics and transition state theory: The simulation of infrequent events," in Algorithms for Chemical Computations, ACS Symposium Series, edited by R. E. Christoffersen (American Chemical Society, Washington, DC, 1977), Vol. 46, pp. 63-97.
27. D. Chandler, J. Chem. Phys. 68, 2959-2970 (1978). 10.1063/1.436049
28. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005). 10.1063/1.1850093
29. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005). 10.1063/1.1954769
30. R. Collepardo-Guevara, Y. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 130, 174713 (2009). 10.1063/1.3127145
31. R. Collepardo-Guevara, Y. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 133, 049902 (2010). 10.1063/1.3464477
32. M. E. Tuckerman, " Path integration via molecular dynamics," in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (John von Neumann Institute for Computing, Jülich, 2002), pp. 269-298.
33. Y. V. Suleimanov, J. W. Allen, and W. H. Green, Comput. Phys. Commun. 184, 833-840 (2013). 10.1016/j.cpc.2012.10.017
34. See supplementary material at http://dx.doi.org/10.1063/1.4930860 E-JCPSA6-143-011536 for the molecular-dynamics parameters of the RPMD simulations.
35. D. L. Baulch, C. T. Bowman, C. J. Cobos, R. A. Cox, T. Just, J. A. Kerr, M. J. Pilling, D. Stocker, J. Troe, W. Tsang, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 34, 757-1397 (2005). 10.1063/1.1748524
36. J. M. Sutherland, M.-C. Su, and J. V. Michael, Int. J. Chem. Kinet. 33, 669-684 (2001). 10.1002/kin.1064