First-principles theory for the H + CH4 → H2 + CH3 reaction

Science

Volumn 306, Issue 5705, 2004, Pages 2227-2229

  Wu, Tao ^a,d   Werner, Hans Joachim ^b   Manthe, Uwe ^a,c  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c BIELEFELD UNIVERSITY   (Germany)

^d ZHEJIANG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; METHANE; POTENTIAL ENERGY; RATE CONSTANTS; THERMOANALYSIS;

HYDROGEN ATOM; QUANTUM DYNAMICS SIMULATION; QUANTUM MECHANICAL TUNNELING; THERMAL RATE CONSTANTS;

QUANTUM THEORY;

HYDROGEN; METHANE;

CHEMISTRY;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL REACTION; ENERGY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTUM MECHANICS; QUANTUM THEORY; SIMULATION; THERMAL ANALYSIS;

EID: 11144349549     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1104085     Document Type: Article

References (39)

1. D. H. Zhang, M. A. Collins, S.-Y. Lee, Science 290, 961 (2000).
2. D. C. Clary, Science 279, 1879 (1998).
3. F. Huarte-Larranaga, U. Manthe, J. Chem. Phys. 113, 5115 (2000).
4. F. Huarte-Larranaga, U. Manthe, J. Chem. Phys. 117, 4635 (2002).
5. U. Manthe, J. Theor. Comp. Chem. 1, 153 (2002).
6. W. B. DeMore et al., Evaluation No. 12, JPL Publication 97-4 (Jet Propulsion Laboratory, Pasadena, CA, 1997), chapter on chemical kinetic and photochemical data for use in stratospheric modelling.
7. S. P. Snader et al., Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 14 (Jet Propulsion Laboratory, Pasadena, CA, 2003).
8. U. Manthe, T. Seideman, W. H. Miller, J. Chem. Phys. 99, 10078 (1993).
9. D. Neuhauser, J. Chem. Phys. 100, 9272 (1994).
10. D. H. Zhang, J. Z. H. Zhang, J. Chem. Phys. 101, 1146 (1994).
11. T. Takayanagi, J. Chem. Phys. 104, 2237 (1996).
12. H.-G. Yu, G. Nyman, J. Chem. Phys. 111, 3508 (1999).
13. M. Wang, Y. Li, J. Zhang, D. Zhang, J. Chem. Phys. 113, 1802 (2000).
14. D. Wang, J. Bowman, J. Chem. Phys. 115, 2055 (2001).
15. J. Palma, J. Echave, D. C. Clary, J. Phys. Chem. A 106, 8256 (2002).
16. M. Yang, D. H. Zhang, S.-Y. Lee, J. Chem. Phys. 117, 9539 (2002).
17. J. Pu, J. Corchado, D. Truhlar, J. Chem. Phys. 115, 6266 (2001).
18. J. Pu, D. Truhlar, J. Chem. Phys. 117, 1479 (2002).
19. B. Kerkeni, D. C Clary, J. Chem. Phys. 120, 2308 (2004).
20. Y. Zhao, T. Yamamoto, W. H. Miller, J. Chem. Phys. 120, 3100 (2004).
21. H.-D. Meyer, U. Manthe, L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
22. U. Manthe, H.-D. Meyer, L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
23. W. H. Miller, J. Chem. Phys. 61, 1823 (1974).
24. W. H. Miller, S. D. Schwartz, J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
25. M. Jordan, R. Gilbert, J. Chem. Phys. 102, 5669 (1995).
26. J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, U. Manthe, J. Chem. Phys. 114, 9683 (2001).
27. M. J. T. Jordan, K. C. Thompson, M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
28. K. C. Thompson, M. J. T. Jordan, M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
29. P. J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
30. P. J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 112, 3106 (2000).
31. M. J. O. Deegan, P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
32. R. A. Kendall, T. H. Dunning Jr., R. H. Harrison, J. Chem. Phys. 96, 6796 (1992).
33. T. H. Dunning Jr.J. Chem. Phys. 90, 1007 (1989).
34. T. Wu, U. Manthe, J. Chem. Phys. 119, 14 (2003).
35. J. M. Bowman J. Chem. Phys. 95, 4960 (1991).
36. P.-M. Marquire, A. G. Dastidar, K. C. Manthorne, P. D. Pacey, Can. J. Chem. 72, 600 (1994).
37. D. Baulch et al. J. Chem. Phys. Ref. Data 21, 411 (1992).
38. J. W. Sutherland, M.-C. Su, J. V. Michael, Int. J. Chem. Kinet. 33, 669 (2001).
39. Financial support was provided by the Deutsche Forschungsgemeinschaft (Projekt Quantenmechanische Beschreibung der Dynamik elementarer Reaktionsprozesse); the European Commission through the RTN program (HPRN-CT-1999-00007); and the Fond der Chemischen Industrie, which is gratefully acknowledged. We thank F. Huarte-Larran̄aga for valuable discussions.