Kinetic isotope effects for Cl + CH 4 ⇌ HCl + CH 3 calculated using ab initio semiclassical transition state theory

Journal of Physical Chemistry A

Volumn 116, Issue 24, 2012, Pages 6408-6419

  Barker, John R ^a   Nguyen, Thanh Lam ^a   Stanton, John F ^b  

^a UNIVERSITY OF MICHIGAN   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONICITIES; BASIS SETS; CCSD; CLASSICAL REACTIONS; COMPLETE BASIS SET LIMIT; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; HARMONIC VIBRATIONAL FREQUENCIES; ISOTOPOLOGUES; KINETIC ISOTOPE EFFECTS; TEMPERATURE RANGE; THEORETICAL CALCULATIONS; TRANSITION STATE THEORIES; VIBRATIONAL ANHARMONICITY;

CARRIER MOBILITY; ISOTOPES; KINETICS; RATE CONSTANTS;

CALCULATIONS;

CHLORIDE; HYDROCHLORIC ACID; ISOTOPE; METHANE;

ARTICLE; CHEMISTRY; KINETICS; QUANTUM THEORY;

CHLORIDES; HYDROCHLORIC ACID; ISOTOPES; KINETICS; METHANE; QUANTUM THEORY;

EID: 84862687091     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp212383u     Document Type: Article

References (72)

1. J. Phys. Chem. A 2008, 112, 7391 - 7401
2. IPCC Climate Change 2007: The Physical Science Basis, Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change; Cambridge University Press: Cambridge, U.K., and New York, NY, U.S.A., 2007.
3. Sander, S. P.; Abbatt, J.; Barker, J. R.; Burkholder, J. B.; Friedl, R. R.; Golden, D. M.; Huie, R. E.; Kolb, C. E.; Kurylo, M. J.; Moortgat, G. K.; Orkin, V. L.; Wine, P. H. Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation Number 17; JPL Publication 10-6; Jet Propulsion Laboratory, Pasadena, 2011.
4. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Crowley, J. N.; Hampson, R. F.; Hynes, R. G.; Jenkin, M. E.; Rossi, M. J.; Troe, J. Atmos. Chem. Phys. 2006, 6, 3625-4055
5. Stevens, C. M.; Rust, F. E. J. Geophys. Res. 1982, 87, 4879-4882
6. Gupta, M.; Tyler, S.; Cicerone, R. J. Geophys. Res. 1996, 101, D22,923-D922,932
7. Rice, A. L.; Tyler, S. C.; McCarthy, M. C.; Boering, K. A.; Atlas, E. J. Geophys. Res. 2003, 108, 4460
8. Tyler, S. C.; Rice, A. L.; Ajie, H. O. J. Geophys. Res. 2007, 112, D03303 (03316 pages).
9. Röckmann, T.; Brass, M.; Borchers, R.; Engel, A. Atmos. Chem. Phys. Discuss. 2011, 11, 12039-12102
10. Brownlow, A. H. Geochemistry, 2nd ed.; Prentice-Hall, Inc.: Upper Saddle River, NJ, 1996.
11. Johnson, M. S.; Feilberg, K. L.; Hessberg, P. v.; Nielsen, O. J. Chem. Soc. Rev. 2002, 31, 313-323
12. Brenninkmeijer, C. A. M.; Janssen, C.; Kaiser, J.; Röckmann, T.; Rhee, T. S.; Assonov, S. S. Chem. Rev. 2003, 103, 5125-5161
13. Weston, R. E., Jr. Chem. Rev. 1999, 99, 2115-2136
14. Miller, W. H. Faraday Discuss. Chem. Soc. 1977, 62, 40-46
15. Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Chem. Phys. Lett. 1990, 172, 62-68
16. Cohen, M. J.; Handy, N. C.; Hernandez, R.; Miller, W. H. Chem. Phys. Lett. 1992, 192, 407-416
17. Hernandez, R.; Miller, W. H. Chem. Phys. Lett. 1993, 214, 129-136
18. Nguyen, T. L.; Stanton, J. F.; Barker, J. R. Chem. Phys. Lett. 2010, 499, 9-15
19. Nguyen, T. L.; Stanton, J. F.; Barker, J. R. J. Phys. Chem. A 2011, 115, 5118-5126
20. J. F. Stanton; J. Gauss; M. E. Harding; P. G. Szalay; w. c. f. A. A. Auer,; R. J. Bartlett; U. Benedikt; C. Berger; D. E. Bernholdt; Y. J. Bomble; O. Christiansen; M. Heckert; O. Heun; C. Huber; T.-C. Jagan; D. Jonsson; J. Jusélius; K. Klein; W. J. Lauderdale; D. A. Matthews; T. Metzroth; D. P. O'Neill; D. R. Price; E. Prochnow; K. Ruud; F. Schiffmann; S. Stopkowicz; J. Vázquez; F. Wang; J. D. Watts and the integral packages MOLECULE (J. Almlöf; P.R. Taylor); PROPS (P.R. Taylor); ABACUS (T. Helgaker; H. J. Aa. Jensen; P. Jørgensen; J. Olsen); and ECP routines by A. V. Mitin; C. van Wüllen. CFOUR. In a quantum chemical program package, 2009.
21. Mills, I. M. Vibration-Rotation Structure in Asymmetric- and Symmetric-Top Molecules. In Molecular Spectroscopy: Modern Research; Rao, K. N.; Mathews, C. W., Eds.; Academic Press: New York, 1972; Vol. 1; pp 115-140.
22. Tajti, A.; Szalay, P. G.; Csaszar, A. G.; Kallay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vazquez, J.; Stanton, J. F. J. Chem. Phys. 2004, 121, 11599-11613
23. Bomble, Y. J.; Vazquez, J.; Kallay, M.; Michauk, C.; Szalay, P. G.; Csaszar, A. G.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2006, 125, 064108
24. Harding, M. E.; Vazquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2008, 128, 114111
25. Eskola, A. J.; Timonen, R. S.; Marshall, P.; Chesnokov, E. N.; Krasnoperov, L. N. J. Phys. Chem. A 2008, 112, 7391-7401
26. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
27. Electronic Spin Splitting Corrections, Computational Chemistry Comparison and Benchmark DataBase, Release 15b, August 2011 ed.; NIST Standard Reference Database 101; National Institute of Standards and Technology: Gaithersburg, MD, 2011, http://cccbdb.nist.gov/.
28. Barker, J. R.; Nguyen, T. L.; Stanton, J. F. Application of Semi-Classical Transition State Theory to Thermal and Non-Thermal Reaction Rates. In 7th International Conference on Chemical Kinetics; Massachusetts Institute of Technology: Cambridge, MA, 2011.
29. Lee, T. J.; Martin, J. M. L.; Taylor, P. R. J. Chem. Phys. 1995, 102, 254-261
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; J. A. Montgomery, J.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
31. Miller, W. H. J. Chem. Phys. 1975, 62, 1899-1906
32. Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1990, 94, 357-359
33. Wang, F.; Landau, D. P. Phys. Rev. Lett. 2001, 86, 2050-2053
34. Basire, M.; Parneix, P.; Calvo, F. J. Chem. Phys. 2008, 129, 081101
35. Nguyen, T. L.; Barker, J. R. J. Phys. Chem. A 2010, 114, 3718-3730
36. Barker, J. R. Int. J. Chem. Kinetics 2001, 33, 232-245
37. Barker, J. R.; Ortiz, N. F.; Preses, J. M.; Lohr, L. L.; Maranzana, A.; Stimac, P. J.; Nguyen, T. L.; Kumar, T. J. D. MultiWell-2011.3 Software; Barker, J. R., Ed.; University of Michigan: Ann Arbor, Michigan, U.S.A., 2011; http://aoss.engin.umich.edu/multiwell/.
38. Mielke, S. L.; Peterson, K. A.; Schwenke, D. W.; Garrett, B. C.; Truhlar, D. G.; Michael, J. V.; Su, M.-C.; Sutherland, J. W. Phys. Rev. Lett. 2003, 91, 063201
39. Coursey, J. S.; Schwab, D. J.; Tsai, J. J.; Dragoset, R. A. Atomic Weights and Isotopic Compositions (version 3.0). [Online]; National Institute of Standards and Technology: Gaithersburg, MD, 2010, http://physics.nist.gov/Comp.
40. Ulenikov, O. N.; Bekhtereva, E. S.; Albert, S.; Bauerecker, S.; Hollenstein, H.; Quack, M. J. Phys. Chem. A 2009, 113, 2218-2231
41. Manning, R.; Kurylo, M. J. J. Phys. Chem. 1977, 81, 291-296
42. Whytock, D. A.; Lee, J. H.; Michael, J. V.; Payne, W. A.; Stief, L. J. J. Chem. Phys. 1977, 66, 2690-2695
43. Keyser, L. F. J. Chem. Phys. 1978, 69, 214-218
44. Zahniser, M. S.; Berquist, B. M.; Kaufman, F. Int. J. Chem. Kinet. 1978, 10, 15-29
45. Ravishankara, A. R.; Wine, P. H. J. Chem. Phys. 1980, 72, 25-30
46. Heneghan, S. P.; Knoot, P. A.; Benson, S. W. Int. J. Chem. Kinet. 1981, 13, 677-691
47. Seeley, J. V.; Jayne, J. T.; Molina, M. J. J. Phys. Chem. A. 1996, 100, 4019-4025
48. Takahashi, K.; Yamamoto, O.; Inomata, T. Proc. Combust. Inst. 2002, 29, 2447-2453
49. Bryukov, M. G.; Slagle, I. R.; Knyazev, V. D. J. Phys. Chem. A 2002, 106, 10532-10542
50. Corchado, J. C.; Truhlar, D. G.; Espinosa-Garcia, J. J. Chem. Phys. 2000, 112, 9375-9389
51. Rangel, C.; Navarrete, M.; Corchado, J. C.; Espinosa-García, J. J. Chem. Phys. 2006, 124, 124306 (124301-124319).
52. Yang, M.-Y.; Yang, C.-L.; Chen, J.-Z.; Zhang, Q.-G. Chem. Phys. 2008, 354, 180-185
53. Miller, W. H. Acc. Chem. Res. 1976, 9, 306-312
54. Liu, Y.-P.; Lu, D.-H.; Gonzalez-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806-7817
55. Roberto-Neto, O.; Coitino, E. L.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 4568-4578
56. Banks, S. T.; Clary, D. C. Phys. Chem. Chem. Phys. 2007, 9, 933-943
57. Yang, M.-y.; Yang, C.-L. J. Mol. Struct. THEOCHEM 2010, 945, 23-26
58. Feilberg, K. L.; Griffith, D. W. T.; Johnson, M. S.; Nielsen, C. J. Int. J. Chem. Kinet. 2005, 37, 110-118
59. Sellevåg, S. R.; Nyman, G.; Nielsen, C. J. J. Phys. Chem. A 2006, 110, 141-152
60. NIST Standard Reference Database 144, Online 1999 ed.; National Institute of Standards and Technology: Gaithersburg, MD, 2010, http://webbook.nist.gov/ chemistry/.
61. Wallington, T. J.; Hurley, M. D. Chem. Phys. Lett. 1992, 189, 437-442
62. Saueressig, G.; Bergamaschi, P.; Crowley, J. N.; Fischer, H.; Harris, G. W. Geophys. Res. Lett. 1996, 23, 3619-3622
63. Burkholder, J. B. Personal communication.
64. Sauer, F.; Bauerle, S.; Burkholder, J. B.; Ravishankara, A. R. Temperature dependence of the Cl atom reaction with deuterated methanes. In Faraday Discussion 130 Atmospheric Chemistry; Royal Society of Chemistry and University of Leeds: Leeds, U.K, 2005.
65. Russell, J. J.; Seetula, J. A.; Senkan, S. S.; Gutman, D. Int. J. Chem. Kinet. 1988, 20, 759-773
66. Eskola, A. J.; Seetula, J. A.; Timonen, R. S. Chem. Phys. 2006, 331, 26-34
67. Boone, G. D.; Agyin, F.; Robichaud, D. J.; Tao, F.-M.; Hewitt, S. A. J. Phys. Chem. A 2001, 105, 1456-1464
68. Chiltz, G.; Eckling, R.; Goldfinger, P.; Huybrechts, G.; Johnston, H. S.; Meyers, L.; Verbeke, G. J. Chem. Phys. 1963, 38, 1053-1061
69. Clyne, M. A. A.; Walker, R. F. J. Chem. Soc., Faraday Trans. 1 1973, 69, 1547-1567
70. Saueressig, G.; Bergamaschi, P.; Crowley, J. N.; Fischer, H.; Harris, G. W. Geophys. Res. Lett. 1995, 22, 1225-1228
71. Crowley, J. N.; Saueressig, G.; Bergamaschi, P.; Fischer, H.; Harris, G. W. Chem. Phys. Lett. 1999, 303, 268-274
72. Tyler, S. C.; Ajie, H. O.; Rice, A. L.; Cicerone, R. J. Geophys. Res. Lett. 2000, 27, 1715-1718