Accurate coupled cluster calculations of the reaction barrier heights of two CH3. + CH4 reactions

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11679-11684

  Klopper, Wim ^a   Bachorz, Rafał A ^a   Tew, David P ^a   Aguilera Iparraguirre, Jorge ^a   Carissan, Yannick ^b   Hättig, Christof ^c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b AIX MARSEILLE UNIVERSITY   (France)

^c RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; COUPLED-CLUSTER CALCULATIONS; COUPLED-CLUSTER THEORY; ORDERS OF MAGNITUDE; PYROLYTIC CARBON; QUADRUPLE EXCITATIONS; REACTION BARRIER HEIGHTS; TEMPERATURE INTERVALS; TRANSITION STATE THEORIES;

ETHANE; RATE CONSTANTS;

CLUSTER ANALYSIS;

EID: 70350431532     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902753s     Document Type: Article

References (73)

1. Norinaga, K.; Deutschmann, O. Ind. Eng. Chem. Res. 2007, 46, 3547.
2. Tabayashi, K.; Bauer, S. H. Combust. Flame 1979, 34, 63.
3. Kassel, L. S. J. Am. Chem. Soc. 1935, 57, 833.
4. Skinner, G. B.; Ruehrwein, R. A. J. Phys. Chem. 1959, 63, 1736.
5. Back, R. A. Can. J. Chem. 1983, 61, 916.
6. Bachorz, R. A.; Hättig, C.; Klopper, W.; Tew, D. P. Unpublished.
7. Turbomole, local experimental version of v5.10; Turbomole GmbH: Karlsruhe, January 2009. For the current public version, see: http://www.turbomole.com.
8. Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
9. Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1991, 94, 4334.
10. Fliegl, H.; Klopper, W.; Hättig, C. J. Chem. Phys. 2005, 122, 084107.
11. Noga, J.; Kutzelnigg, W. J. Chem. Phys. 1994, 101, 7738.
12. Ten-no, S. Chem. Phys. Lett. 2004, 398, 56.
13. (a) Tew, D. P.; Klopper, W.; Neiss, C.; Hättig, C. Phys. Chem. Chem. Phys. 2007, 9, 1921.
14. (b) Tew, D. P.; Klopper, W.; Neiss, C.; Hättig, C. Phys. Chem. Chem. Phys. 2008, 10, 6325; Erratum.
15. Adler, T. B.; Knizia, G.; Werner, H.-J. J. Chem. Phys. 2007, 127, 221106.
16. Noga, J.; Kedžuch, S.;Šimunek, J.; Ten-no, S. J. Chem. Phys. 2008, 128, 174103.
17. Shiozaki, T.; Kamiya, M.; Hirata, S.; Valeev, E. F. J. Chem. Phys. 2008, 129, 071101.
18. Köhn, A.; Richings, G. W.; Tew, D. P. J. Chem. Phys. 2008, 129, 201103.
19. Valeev, E. F. Phys. Chem. Chem. Phys. 2008, 10, 106.
20. Bokhan, D.; Ten-no, S.; Noga, J. Phys. Chem. Chem. Phys. 2008, 10, 3320.
21. Torheyden, M.; Valeev, E. F. Phys. Chem. Chem. Phys. 2008, 10, 3410.
22. Bokhan, D.; Bernadotte, S.; Ten-no, S. Chem. Phys. Lett. 2009, 469, 214.
23. Noga, J.; Š imunek, J. Chem. Phys. 2009, 356, 1.
24. Shiozaki, T.; Kamiya, M.; Hirata, S.; Valeev, E. F. J. Chem. Phys. 2009, 130, 054101.
25. Knizia, G.; Adler, T. B.; Werner, H.-J. J. Chem. Phys. 2009, 130, 054104.
26. Köhn, A. J. Chem. Phys. 2009, 130, 131101.
27. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
28. Watts, J. D.; Gauss, J.; Bartlett, R. J. Chem. Phys. Lett. 1992, 200, 1.
29. For H, the aug-cc-pwCVTZ basis is identical to the aug-cc-pVTZ basis.
30. Stanton, J. F.; Gauss, J.; Watts, J. D.; Szalay, P. G.; Bartlett, R. J.; Auer, A. A.; Bernholdt, D. B.; Christiansen, O.; Harding, M. E.; Heckert, M.; Heun, O.; Huber, C.; Jonsson, D.; Juselius, J.; Lauderdale, W. J.; Metzroth, T.; Michauk, C.; O'Neill, D. P.; Price, D. R.; Ruud, K.; Schiffmann, F.; Tajti, A.; Varner, M. E.; Vázquez, J. ACES II, (Mainz-Austin-Budapest 2005 version), a quantum chemical program package for high-level calculations of energies and properties, containing the integral packages MOLECULE; (Almlöf, J.; Taylor, P. R.), PROPS; (Taylor, P. R.), and ABACUS; (Helgaker, T.; Jensen, H. J. Aa.; Jrgensen, P.; Olsen, J.), 2005; for the current version, see: http://www.cfour.de (CFOUR program).
31. Layfield, J. P.; Owens, M. D.; Troya, D. J. Chem. Phys. 2008, 128, 194302.
32. Remmert, S. M.; Banks, S. T.; Clary, D. C. J. Phys. Chem. A 2009, 113, 4255.
33. (a) Noga, J.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 7041.
34. (b) Noga, J.; Bartlett, R. J. J. Chem. Phys. 1988, 89, 3401; Erratum.
35. Scuseria, G. E.; Schaefer, H. F., III. Chem. Phys. Lett. 1988, 152, 382.
36. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1990, 93, 6104.
37. Bomble, Y. J.; Stanton, J. F.; Kállay, M.; Gauss, J. J. Chem. Phys. 2005, 123, 054101.
38. Kállay, M.; Gauss, J. J. Chem. Phys. 2005, 123, 214105.
39. Kállay, M. MRCC, a string-based quantum chemical program suite; http://www.mrcc.hu. Copy obtained on April 28, 2008.
40. Kállay, M.; Surján, P. R. J. Chem. Phys. 2001, 115, 2945.
41. Peterson, K. A.; Adler, T. B.; Werner, H.-J. J. Chem. Phys. 2008, 128, 084102.
42. Valeev, E. F. Chem. Phys. Lett. 2004, 395, 190.
43. Yousaf, K. E.; Peterson, K. A. J. Chem. Phys. 2008, 129, 184108.
44. Manby, F. R. J. Chem. Phys. 2003, 119, 4606.
45. Hättig, C. Phys. Chem. Chem. Phys. 2005, 7, 59.
46. Weigend, F. J. Comput. Chem. 2007, 29, 167.
47. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
48. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
49. Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
50. Feller, D. J. Comput. Chem. 1996, 17, 1571.
51. Schuchardt, K. L.; Didier, B. T.; Elsethagen, T.; Sun, L.; Gurumoorthi, V.; Chase, J.; Li, J.; Windus, T. L. J. Chem. Inf. Model. 2007, 47, 1045.
52. Peterson Group Web site: http://tyr0.chem.wsu.edu/~kipeters/basissets/ basis.html. Accessed November 2008.
53. Tarczay, G.; Császár, A. G.; Klopper, W.; Quiney, H. M. Mol. Phys. 2001, 99, 1769.
54. Coriani, S.; Helgaker, T.; Jrgensen, P.; Klopper, W. J. Chem. Phys. 2004, 121, 6591.
55. Sansonetti, J. E.; Martin, W. C. J. Phys. Chem. Ref. Data 2005, 34, 1559; Also available at http://physics.nist.gov/PhysRefData/Handbook.
56. McQuarrie, D. A.; Simon, J. D. Physical Chemistry: A Molecular Approach; University Science Books: Sausalito, CA, 1997.
57. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics, 2nd ed.; Prentice Hall: New York, 1999.
58. Strekalov, M. L. Chem. Phys. 2009, 355, 62.
59. Aguilera-Iparraguirre, J.; Boese, A. D.; Klopper, W.; Ruscic, B. Chem. Phys. 2008, 346, 56.
60. Klopper, W.; Ruscic, B.; Tew, D. P.; Bischoff, F. A.; Wolfsegger, S. Chem. Phys. 2009, 356, 14.
61. Ruscic, B.; Pinzon, R. E.; Morton, M. L.; von Laszewski, G.; Bittner, S.; Nijsure, S. G.; Amin, K. A.; Minkoff, M.; Wagner, A. F. J. Phys. Chem. A 2004, 108, 9979.
62. Ruscic, B. Active Thermochemical Tables. 2005 Yearbook of Science and Technology, annual update to McGraw-Hill Encyclopedia of Science and Technology; McGraw-Hill: New York, 2004.
63. Ruscic, B.; Pinzon, R. E.; von Laszewski, G.; Kodeboyina, D.; Burcat, A.; Leahy, D.; Montoya, D.; Wagner, A. F. J. Phys. Conf. Ser. 2005, 16, 561.
64. Ruscic, B.; Pinzon, R. E.; Morton, M. L.; Srinivasan, N. K.; Su, M.-C.; Sutherland, J. W.; Michael, J. V. J. Phys. Chem. A 2006, 110, 6592.
65. Schwenke, D. W. Spectrochim. Acta, Part A 1999, 55, 731.
66. Schwenke, D. W. Spectrochim. Acta, Part A 2002, 58, 849.
67. Karton, A.; Ruscic, B.; Martin, J. M. L. J. Mol. Struct.: THEOCHEM 2007, 811, 345.
68. Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B. J. Chem. Phys. 2006, 125, 144108.
69. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 106, 9639.
70. Harding, M. E.; Vázquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2008, 128, 114111.
71. Kungwan, N.; Truong, T. N. J. Phys. Chem. A 2005, 109, 7742.
72. Kerr, J. A.; Parsonage, M. J. EValuated Kinetic Data on Gas Phase Hydrogen Transfer Reactions of Methyl Radicals; Butterworths: London, 1976.
73. Truhlar, D. G.; Isaacson, A. D.; Skodje, R. T.; Garrett, B. C. J. Phys. Chem. 1982, 86, 2252.