A theoretical study of the X-abstraction reactions (X=H, Br, or I) from CH2IBr by OH radicals: Implications for atmospheric chemistry

Zeitschrift fur Physikalische Chemie

Volumn 227, Issue 11, 2013, Pages 1337-1359

  Šulka, Martin ^a   Šulková, Katarína ^a   Louis, Florent ^b   Neogrády, Pavel ^a   Černušák, Ivan ^a  

^a Faculty of Natural Sciences   (Slovakia)

^b PhysicoChimie des Processus de Combustion et de l'Atmosphere   (France)

Author keywords

Atmospheric Lifetime; Bromoiodomethane; Hydroxyl Radicals; Kinetic Parameters; Potential Energy Profile

Indexed keywords

BROMINE COMPOUNDS; CALCULATIONS; FREE RADICALS; KINETIC PARAMETERS; PHOTOLYSIS; POTENTIAL ENERGY; RATE CONSTANTS; SPIN ORBIT COUPLING;

ABSTRACTION REACTIONS; ATMOSPHERIC LIFETIME; BROMOIODOMETHANE; CANONICAL TRANSITION STATE THEORIES; HYDROXYL RADICALS; POTENTIAL ENERGY PROFILES; SCALAR-RELATIVISTIC EFFECTS; THEORETICAL CALCULATIONS;

ATMOSPHERIC CHEMISTRY;

EID: 84888585868     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2013.0391     Document Type: Article

References (111)

1. J. E. Lovelock, R. J. Maggs, and R. J. Wade, Nature 241 (1973) 194.
2. R. Vogt, Iodine Compounds in the Atmosphere, in: Reactive Halogen Compounds in the Atmosphere, The Handbook of Environmental Chemistry, P. Fabian and N. O. Singh (Eds.), Springer-Verlag, Berlin Germany, 4E, (1999), 113.
3. R. J. Cicerone, Rev. Geophys. Space Phys. 190 (1981) 123.
4. W. L. Chameides and D. D. Davis, J. Geophys. Res. [Oceans] 85 (1980) 7383.
5. L. J. Carpenter, Chem. Rev. 103 (2003) 4953.
6. A. Saiz-Lopez, J.M. C. Plane, A. R. Baker, L. J. Carpenter, R. von Glasow, J. C. Ǵomez Mart́in, G. McFiggans, and R.W. Saunders, Chem. Rev. 112 (2012) 1773.
7. R. A. Rasmussen, M. A. K. Khalil, R. Gunawardena, and S.D. Hoyt, J. Geophys. Res. 87 (1982) 3086.
8. S. Klick and K. Abrahamsson, J. Geophys. Res. 97 (1992) 12683.
9. D. E. Oram and S.A. Penkett, Atmos. Environ. 28 (1994) 1159.
10. R. M. Moore and O.C. Zafiriou, J. Geophys. Res. 99 (1994) 16415.
11. J. D. Happell and D.W.R. Wallace, Geophys. Res. Lett. 23 (1996) 2105.
12. Y. Yokouchi, Y. Nojiri, L. A. Barrie, D. Toom-Sauntry, and Y. Fujinuma, J. Geophys. Res. 106 (2001) 12661.
13. B. Giese, F. Laturnus, F.C. Adams, and C.Wiencke, Environ. Sci. Technol. 33 (1999) 2432.
14. L. J. Carpenter, P. S. Liss, and S.A. Penkett, J. Geophys. Res. 108 (2003) 4256.
15. K. R. Redeker, N.-Y. Wang, J. C. Low, A. McMillan, S. C. Tyler, and R. J. Cicerone, Science 290 (2000) 966.
16. M. O. Andreae, E. Atlas, G.W. Harris, G. Helas, A. de Kock, R. Koppmann, W. Maenhaut, Man, S., W.H. Pollock, et al., J. Geophys. Res. 101 (1996) 23603.
17. N. J. Blake, D. R. Blake, B. C. Sive, T.-Y. Chen, F. S. Rowland, J. E. Collins, Jr., G.W. Sachse, and B. E. Anderson, J. Geophys. Res. 101 (1996) 24151.
18. M. O. Andreae and P. Merlet, Global Biogeochem. Cycles 15 (2001) 955.
19. L. J. Carpenter, W.T. Sturges, S. A. Penkett, P. S. Liss, B. Alicke, K. Hebestreit, and U. Platt, J. Geophys. Res. 104 (1999) 1679.
20. J. Orlando, Atmospheric Chemistry of Organic Bromine and Iodine Compounds, in: The Handbook of Environmental Chemistry, A. H. Neilson (Ed.), Springer, Berlin, Germany, 3R (2003), 253.
21. A. M. Holloway and R. P.Wayne, Atmospheric Chemistry, The Royal Society of Chemistry, Cambridge (2010
22. D. Davis, J. Crawford, S. Liu, S.McKeen, A. Bandy, D. Thornton, F. Rowland, and D. Blake, J. Geophys. Res. 101 (1996) 2135.
23. C. E. Jones and L. J. Carpenter, Environ. Sci. Technol. 39 (2005) 6130.
24. C. Peters, S. Pechtl, J. Stutz, K. Hebestreit, G. Hönninger, K. G. Heumann, A. Schwarz, J. Winterlik, and U. Platt, Atmos. Chem. Phys. 5 (2005) 3357.
25. C. E. Jones, K. E. Hornsby, R. M. Dunk, R. J. Leigh, and L. J. Carpenter, Atmos. Chem. Phys. 9 (2009) 8757.
26. C. E. Jones, K. E. Hornsby, R. Sommariva, R.M. Dunk, R. von Glasow, G. McFiggans, and L. J. Carpenter, Geophys. Res. Lett. 37 (2010) L18804.
27. J. D. Lee, G. McFiggans, J.D. Allan, A.R. Baker, S. M. Ball, A. K. Benton, L. J. Carpenter, R. Commane, B.D. Finley, M. Evans, et al., Atmos. Chem. Phys. 10 (2010) 1031.
28. J. G. Calvert and S. E. Lindberg, Atmos. Environ. 38 (2004) 5087.
29. C. D. O'Dowd, J. L. Jimenez, R. Bahreini, R.C. Flagan, J. H. Seinfeld, K. Hameri, L. Pirjola, M. Kulmala, S. G. Jennings, and T. Hoffmann, Nature 417 (2002) 632.
30. C. Ord́oñez, J. F. Lamarque, S. Tilmes, D. E. Kinnison, E. L. Atlas, D.R. Blake, G. Sousa Santos, G. Brasseur, and A. Saiz-Lopez, Atmos. Chem. Phys. 12 (2012) 1423.
31. A.C. Brown, C. E. Canosamas, and R. P.Wayne, Atmos. Environ. Part A 24 (1990) 361.
32. M. K. Gilles, A. A. Turnipseed, R.K. Talukdar, Y. Rudich, P.W. Villalta, L.G. Huey, J.B. Burkholder, and A.R. Ravishankara, J. Phys. Chem. 100 (1996) 14005.
33. E. S. N. Cotter, C. E. Canosa-Mas, C.R. Manners, R. P.Wayne, and D. E. Shallcross, Atmos. Environ. 37 (2003) 1125.
34. S. Zhang, R. S. Strekowski, A. Monod, L. Bosland, and C. Zetzsch, J. Phys. Chem. A 116 (2012) 9497.
35. S. A. Carl and J.N. Crowley, Atmos. Chem. Phys. 1 (2001) 1.
36. J. G. Calvert, R. G. Derwent, J. J. Orlando, G. S. Tyndall, and T. J. Wallington, Mechanisms of Atmospheric Oxidation of the Alkanes, Oxford University Press, New York (2008).
37. G. P. Brasseur, J. J. Orlando, and G. S. Tyndall, Atmospheric Chemistry and Global Change, Oxford University Press, New York, NY (1999
38. J.C. Mossinger, D. E. Shallcross, and R. Anthony Cox, J. Chem. Soc. Faraday Trans. 94 (1998) 1391.
39. S. Enami, S. Hashimoto,M. Kawasaki,Y. Nakano,T. Ishiwata,K. Tonokura, andT. J.Wallington, J. Phys. Chem. A 109 (2005) 1587.
40. M. Bilde, J. Sehested, O. J. Nielsen, T. J. Wallington, R. J. Meagher, M. E. McIntosh, C. A. Piety, J. M. Nicovich, and P. H. Wine, J. Phys. Chem. A 101 (1997) 8035.
41. K. G. Kambanis, D.Y. Argyris, Y.G. Lazarou, and P. Papagiannakopoulos, J. Phys. Chem. A 103 (1999) 3210.
42. D. Feller, K. A. Peterson, W. A. de Jong, and D.A. Dixon, J. Chem. Phys. 118 (2003) 3510.
43. K. Meciarová, L. Cantrel, and I. Cernusák, Collect. Czech. Chem. Commun. 73 (2008) 1340.
44. F. Louis, I. Cernuśak, S. Canneaux, and K. Meciarov́a, Comput. Theoret. Chem. 965 (2011) 275.
45. K. Sulkova, M. Sulka, F. Louis, and P. Neogrady, J. Phys. Chem. A (2013) DOI: http://dx.doi. org/10.1021/jp312447x.
46. C. Møller and M. S. Plesset, Phys. Rev. 46 (1934) 618.
47. R. J. Bartlett and J. F. Stanton, Applications of Post-Hartree-Fock Methods: a Tutorial, in: Reviews in Computational Chemistry, K.B. Lipkowitz and D.B. Boyd (Eds.), VCH Publishers, Inc., New York (1994), 65.
48. T. H. Dunning, Jr., J. Chem. Phys. 90 (1989) 1007.
49. K. A. Peterson, B.C. Shepler, D. Figgen, and H. Stoll, J. Phys. Chem. A 110 (2006) 13877.
50. M. J. Frisch, G.W. Trucks, H.B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J.C. Burant, et al. Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford, CT (2004).
51. R. D. Johnson, III (Ed.), NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 15b, (2011), see http://cccbdb.nist.gov/.
52. C. Gonzalez and H.B. Schlegel, J. Chem. Phys. 90 (1989) 2154.
53. C. Gonzalez and H.B. Schlegel, J. Phys. Chem. 94 (1990) 5523.
54. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Co., New York (1979
55. F. Aquilante, L. De Vico, H. Ferre, G. Ghigo, P.-A. Malmqvist, P. Neogrady, T. Pedersen, M. Pitonak, M. Reiher, B. Roos, et al., J. Comput. Chem. 31 (2010) 224.
56. P. Neogŕady, M. Urban, and I. Hubac, J. Chem. Phys. 100 (1994) 3706.
57. P. Neogŕady and M. Urban, Int. J. Quantum Chem. 55 (1995) 187.
58. M. Urban and V. Kellö, Adv. Quantum Chem. 50 (2005) 249.
59. M. Ilias, V. Kellö, and M. Urban, Acta Phys. Slovaca 60 (2010) 259.
60. M. Douglas and N.M. Kroll, Ann. Phys. (NY) 82 (1974) 89.
61. B. A. Hess, Phys. Rev. A 33 (1986) 3742.
62. B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O.Widmark, J. Phys. Chem. A 108 (2003) 2851.
63. S. F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
64. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 94 (1994) 1723.
65. S. S. Xantheas, J. Chem. Phys. 104 (1996) 8821.
66. G. Lendvay and I. Mayer, Chem. Phys. Lett. 297 (1998) 365.
67. M. Kraus, M. Pitońak, P. Hobza, M. Urban, and P. Neogŕady, Int. J. Quantum Chem. 112 (2012) 948.
68. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. 86 (1987) 6314.
69. L. Adamowicz, R. J. Bartlett, and A. J. Sadlej, J. Chem. Phys. 88 (1988) 5749.
70. P. Neogŕady, M. Pitońak and M. Urban, Mol. Phys. 103 (2005) 2141.
71. C. Edmiston and M. Krauss, J. Chem. Phys. 45 (1966) 1833.
72. T. L. Barr and E.R. Davidson, Phys. Rev. A 1 (1970) 644.
73. C. Sosa, J. Geertsen, G.W. Trucks, R. J. Bartlett, and J.A. Franz, Chem. Phys. Lett. 159 (1989) 148.
74. P. Neogrady, M. Pitonak, J. Granatier, and M. Urban, Coupled Cluster Calculations: OVOS as an Alternative Avenue Towards Treating Still Larger Molecules, in: Recent Progress in Coupled Cluster Methods. Theory and Applications, Challenges and Advances in Computational Chemistry and Physics, P. Èarsky, J. Paldus, and J. Pittner (Eds.), Springer, New York (2010).
75. M. Urban, M. Pitonak, and P. Neogrady, in: Lecture Series on Computer and Computational Science, Trends and Perspectives in Modern Computational Science, G. Maroulis and T. Simos (Eds.), Brill Academic Publishers, Leiden, The Netherlands (2006), p. 265.
76. M. Sulka, M. Pitońak, P. Neogŕady, and M. Urban, Int. J. Quantum Chem. 108 (2008) 2159.
77. M. Sulka, D. Labanc, M. Kovác, M. Pitonák, I. C ernusák, and P. Neogrády, J. Phys. B 45 (2012) 085102.
78. D. Z. Goodson, J. Chem. Phys. 116 (2002) 6948.
79. A.W. Jasper, S. J. Klippenstein, and L.B. Harding, J. Phys. Chem. A 114 (2010) 5759.
80. K. Meciarov́a, M. Sulka, S. Canneaux, F. Louis, and I. C ernusák, Chem. Phys. Lett. 517 (2011) 149.
81. B. O. Roos and P.-A. Malmqvist, Phys. Chem. Chem. Phys. 6 (2004) 2919.
82. B. A. Hess, R. J. Buenker, C. M. Marian, and S. D. Peyerimhoff, Chem. Phys. Lett. 89 (1982) 459.
83. M.W. Chase, Jr., J. Phys. Chem. Ref. Data Monograph No. 9 (1998).
84. J. E. Stevens, Q. Cui, and K. Morokuma, J. Chem. Phys. 108 (1998) 1544.
85. G. S. Hammond, J. Am. Chem. Soc. 77 (1955) 334.
86. D. L. Singleton and R. J. Cvetanovic, J. Am. Chem. Soc. 98 (1976) 6812.
87. H. Eyring, J. Chem. Phys. 3 (1935) 107.
88. H. S. Johnston, Gas Phase Reaction Rate Theory, The Roland Press Co., New York (1966).
89. K. J. Laidler, Theories of Chemical Reaction Rates, McGraw-Hill, New York (1969
90. C. Eckart, Phys. Rev. 35 (1930) 1303.
91. B.C. Garrett and D.G. Truhlar, J. Phys. Chem. 83 (1979) 2921.
92. B.C. Garrett, D. G. Truhlar, R. S. Grev, and A.W. Magnuson, J. Phys. Chem. 84 (1980) 1730.
93. R. T. Skodje, D. G. Truhlar, and B.C. Garrett, J. Phys. Chem. 85 (1981) 3019.
94. R. T. Skodje, D. G. Truhlar, and B.C. Garrett, J. Chem. Phys. 77 (1982) 5955.
95. D. Truhlar, A. Issacson, R. Skodje, and B. Garrett, J. Phys. Chem. 87 (1983) 4554.
96. B.C. Garrett and D.G. Truhlar, J. Chem. Phys. 81 (1984) 309.
97. D. G. Truhlar and B.C. Garrett, Ann. Rev. Phys. Chem. 35 (1984) 159.
98. W. H. Miller and F. T. Smith, Phys. Rev. A 17 (1978) 939.
99. W. H. Miller and S. Shi, J. Chem. Phys. 75 (1981) 2258.
100. J. Zheng and D. G. Truhlar, Faraday Discuss. 157 (2012) 59.
101. A. Miyoshi, GPOP software, revision 2010.02.14m6 (2012), see: http://www.frad.t.u-tokyo. ac.jp/miyoshi/gpop/.
102. M.-T. Rayez, J.-C. Rayez, and J.-P. Sawerysyn, J. Phys. Chem. 98 (1994) 11342.
103. A. F. Lago, J. P. Kercher, A. Bödi, B. Szt́aray, B. Miller, D.Wurzelmann, and T. Baer, J. Phys. Chem. A 109 (2005) 1802.
104. P. Marshall, G. N. Srinivas, and M. Schwartz, J. Phys. Chem. A 109 (2005) 6371.
105. S. A. Kudchadker and A. P. Kudchadker, J. Phys. Chem. Ref. Data 7 (1978) 1285.
106. L.V. Gurvich, I.V. Veyts, and C.B. Alcock, Thermodynamic Properties of Individual Substances, Hemisphere, New York (1992
107. M. Prather and C. M. Spivakovsky, J. Geophys. Res. 95 (1990) 18723.
108. S. P. Sander, J. P. D. Abbatt, J.R. Barker, J.B. Burkholder, R.R. Friedl, D.M. Golden, R. E. Huie, C. E. Kolb, M. J. Kurylo, G.K. Moortgat, et al., Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies. Evaluation No 17. JPL Publication 10-6, Jet Propulsion Laboratory, Pasedena (2011), see: http://jpldataeval.jpl.nasa.gov.
109. R. G. Prinn, R. F. Weiss, B. R. Miller, J. Huang, F. N. Alyea, D.M. Cunnold, P. J. Fraser, D. E. Hartley, and P.G. Simmonds, Science 269 (1995) 187.
110. F. Louis, C. A. Gonzalez, R. E. Huie, and M. J. Kurylo, J. Phys. Chem. A 105 (2001) 1599.
111. D. F. McMillen, and D.M. Golden, Ann. Rev. Phys. Chem. 33 (1982) 493.