A theoretical study of the DMS·OH scavenging reaction by OH. Its relevance in DMSO formation

Computational and Theoretical Chemistry

Volumn 965, Issue 2-3, 2011, Pages 249-258

  Ramírez Anguita, Juan M ^a   González Lafont, Àngels ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

DMS OH initiated oxidation; DMSO yield; Reaction pathways calculation; Variational transition state theory

Indexed keywords

EID: 80052165223     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2010.12.022     Document Type: Article

References (64)

1. R.P. Wayne, Chemistry of Atmospheres: An Introduction to the Chemistry of Atmospheres of Earth, the Planets, and their Satellites, third ed., 2000.
2. J.E. Lovelock, R.J. Maggs, R.A. Rasmussen, Nature 237 (1972) 452.
3. R.J. Charlson, J.E. Lovelock, M.O. Andreae, S.G. Warren, Nature 326 (1987) 655.
4. P.H. Wine, N.M. Kreutter, C.A. Gump, A.R. Ravishankara, Journal of Physical Chemistry 85 (1981) 2660.
5. T.J. Wallington, R. Atkinson, E.C. Tuazon, S.M. Aschmann, International Journal of Chemical Kinetics 18 (1986) 837.
6. I. Barnes, V. Bastian, K.H. Becker, International Journal of Chemical Kinetics 20 (1988) 415.
7. F.D. Yin, D. Grosjean, J.H. Seinfeld, Journal of Atmospheric Chemistry 11 (1990) 309.
8. A.J. Hynes, R.B. Stoker, A.J. Pounds, T. Mckay, J.D. Bradshaw, J.M. Nicovich, P.H. Wine, Journal of Physical Chemistry 99 (1995) 16967.
9. S.B. Barone, A.A. Turnipseed, A.R. Ravishankara, Journal of Physical Chemistry 100 (1996) 14694.
10. A.A. Turnipseed, S.B. Barone, A.R. Ravishankara, Journal of Physical Chemistry 100 (1996) 14703.
11. M.B. Williams, P. Campuzano-Jost, D. Bauer, A.J. Hynes, Chemical Physics Letters 344 (2001) 61.
12. M. Albu, I. Barnes, K.H. Becker, I. Patroescu-Klotz, R. Mocanu, T. Benter, Physical Chemistry Chemical Physics 8 (2006) 728.
13. I. Barnes, J. Hjorth, N. Mihalopoulos, Chemical Reviews 106 (2006) 940.
14. M.B. Williams, P. Campuzano-Jost, B.M. Cossairt, A.J. Hynes, A.J. Pounds, Journal of Physical Chemistry A 111 (2007) 89.
15. R. Atkinson, R.A. Perry, J.N. Pitts, Chemical Physics Letters 54 (1978) 14.
16. M.J. Kurylo, Chemical Physics Letters 58 (1978) 238.
17. A.J. Hynes, P.H. Wine, D.H. Semmes, Journal of Physical Chemistry 90 (1986) 4148.
18. M.B. Williams, P. Campuzano-Jost, A.J. Pounds, A.J. Hynes, Physical Chemistry Chemical Physics 9 (2007) 4370.
19. M.B. Williams, P. Campuzano-Jost, A.J. Hynes, A.J. Pounds, Journal of Physical Chemistry A 113 (2009) 6697.
20. S. Sorensen, H. FalbeHansen, M. Mangoni, J. Hjorth, N.R. Jensen, Journal of Atmospheric Chemistry 24 (1996) 299.
21. C. Arsene, I. Barnes, K.H. Becker, R. Mocanu, Atmospheric Environment 35 (2001) 3769.
22. C. Arsene, I. Barnes, K.H. Becker, Physical Chemistry Chemical Physics 1 (1999) 5463.
23. I. Barnes, K.H. Becker, N. Mihalopoulos, Journal of Atmospheric Chemistry 18 (1994) 267.
24. I.V. Patroescu, I. Barnes, K.H. Becker, N. Mihalopoulos, Atmospheric Environment 33 (1999) 25.
25. V. Librando, G. Tringali, J. Hjorth, S. Coluccia, Environmental Pollution 127 (2004) 403.
26. L. Wang, J. Zhang, Journal of Molecular Structure - Theochem 543 (2001) 167.
27. A. Gross, I. Barnes, R.M. Sorensen, J. Kongsted, K.V. Mikkelsen, Journal of Physical Chemistry A 108 (2004) 8659.
28. J.M. Ramírez-Anguita, À. González-Lafont, J.M. Lluch, Journal of Computational Chemistry 30 (2009) 173.
29. J.M. Ramírez-Anguita, À. González-Lafont, J.M. Lluch, Theoretical Chemistry Accounts 123 (2009) 93.
30. W. Kohn, A.D. Becke, R.G. Parr, Journal of Physical Chemistry 100 (1996) 12974.
31. A.D. Becke, Journal of Chemical Physics 98 (1993) 5648.
32. O. Gunnarsson, B.I. Lundqvist, Physical Review B 13 (1976) 4274.
33. D.C. Langreth, J.P. Perdew, Physical Review B 15 (1977) 2884.
34. N. González-García, À. González-Lafont, J.M. Lluch, Journal of Computational Chemistry 26 (2005) 569.
35. J.M. Ramírez-Anguita, À. González-Lafont, J.M. Lluch, Journal of Computational Chemistry 30 (2009) 1477.
36. B.J. Lynch, P.L. Fast, M. Harris, D.G. Truhlar, Journal of Physical Chemistry A 104 (2000) 4811.
37. B.J. Lynch, D.G. Truhlar, Journal of Physical Chemistry A 105 (2001) 2936.
38. M. Esseffar, O. Mó, M. Yánez, Journal of Chemical Physics 101 (1994) 2175.
39. A. Timoshkin, G. Frenking, Journal of Chemical Physics 113 (2000) 8430.
40. S.M. Resende, F.R. Ornellas, Journal of the Brazilian Chemical Society 13 (2002) 565.
41. B.J. Lynch, Y. Zhao, D.G. Truhlar, Journal of Physical Chemistry A 107 (2003) 1384.
42. P.L. Fast, D.G. Truhlar, Journal of Physical Chemistry A 104 (2000) 6111.
43. A. Fernández-Ramos, J.A. Miller, S.J. Klippenstein, D.G. Truhlar, Chemical Reviews 106 (2006) 4518.
44. D.G. Truhlar, A.D. Isaacson, B.C. Garrett, in: M. Baer (Ed.), Theory of Chemical Reactions, vol. 4, CRC Press, Boca Raton, FL, 1985, p. 65.
45. K. Fukui, Accounts of Chemical Research 14 (1981) 363.
46. P. Pechukas, Journal of Chemical Physics 64 (1976) 1516.
47. J. Villa, J.C. Corchado, À. González-Lafont, J.M. Lluch, D.G. Truhlar, Journal of Physical Chemistry A 103 (1999) 5061.
48. L. Masgrau, À. González-Lafont, J.M. Lluch, Journal of Chemical Physics 114 (2001) 2154.
49. A. Fernández-Ramos, B.A. Ellingson, R. Meana-Paneda, J.M.C. Marques, D.G. Truhlar, Theoretical Chemistry Accounts 118 (2007) 813.
50. D.G. Truhlar, A. Kupperma, Journal of the American Chemical Society 93 (1971) 1840.
51. Y.P. Liu, G.C. Lynch, T.N. Truong, D.H. Lu, D.G. Truhlar, B.C. Garrett, Journal of the American Chemical Society 115 (1993) 2408.
52. M. Page, J.W. Mciver, Journal of Chemical Physics 88 (1988) 922.
53. Y.Y. Chuang, J.C. Corchado, D.G. Truhlar, Journal of Physical Chemistry A 103 (1999) 1140.
54. J.C. Corchado, E.L. Coitiño, Y.Y. Chuang, P.L. Fast, D.G. Truhlar, Journal of Physical Chemistry A 102 (1998) 2424.
55. J. Zheng, J.R. Gour, J.J. Lutz, M. Włoch, P. Piecuch, D.G. Truhlar, Journal of Chemical Physics 128 (2008) 44108.
56. J.C. Corchado, Y.-Y. Chuang, P.L. Fast, J. Villa, W.-P. Hu, Y.-P. Liu, G.C. Lynch, K.A. Nguyen, C.F. Jackels, V.S. Melissas, B.J. Lynch, I. Rossi, E.L. Coitiño, A. Fernández-Ramos, J. Pu, T.V. Albu, R. Steckler, B.C. Garrett, A.D. Issacson, D.G. Truhlar, in: U.o. Minnesota (Ed.), Minneapolis, MN, 2007.
57. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A.J. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, B.A.G., S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. González, J.A. Pople, R.B.G., (Ed.), GAUSSIAN03, Inc., Pittsburgh, PA, 2003.
58. J.C. Corchado, Y.-Y. Chuang, E.L. Coitiño, B.A. Ellingson, J. Zheng, D.G. Truhlar, in: GAUSSRATE 9.7. U.o. Minnesota (Ed.), Minneapolis, MN, 2007.
59. D. Jayatilaka, T.J. Lee, Journal of Chemical Physics 98 (1993) 9734.
60. J.C. Rienstra-Kiracofe, W.D. Allen, H.F. Schaefer, Journal of Physical Chemistry A 104 (2000) 9823.
61. J.J. Zheng, E. Papajak, D.G. Truhlar, Journal of the American Chemical Society 131 (2009) 15754.
62. W.H. Miller, Journal of Chemical Physics 65 (1976) 2216.
63. B.C. Garrett, D.G. Truhlar, Journal of Chemical Physics 76 (1982) 1853.
64. W.P. Hu, D.G. Truhlar, Journal of the American Chemical Society 118 (1996) 860.