Pure and Applied Chemistry, 2013, Volume 85, No. 9, pp. 1901-1918, References

Pure Appl. Chem., 2013, Vol. 85, No. 9, pp. 1901-1918

http://dx.doi.org/10.1351/PAC-REP-10-02-38

Published online 2013-08-28

PHYSICAL AND BIOPHYSICAL CHEMISTRY DIVISION

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Ponnadurai Ramasami¹*, Hassan H. Abdallah², Edet F. Archibong³, Paul Blowers⁴, Thomas A. Ford⁵, Rita Kakkar⁶, Zhigang Shuai⁷ and Henry F. Schaefer, III⁸

¹ University of Mauritius, Mauritius
² Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia
³ University of Namibia, Republic of Namibia
⁴ University of Arizona, Tucson, AZ, USA
⁵ University of KwaZulu-Natal, Durban, South Africa
⁶ University of Delhi, India
⁷ Department of Chemistry, Tsinghua University, Beijing, China
⁸ Center of Computational Chemistry, University of Georgia, Athens, GA, USA

References

1. M. R. May. Science 41, 1441 (1988). (http://dx.doi.org/10.1126/science.241.4872.1441)
2. An M. De Schryver, K. W. Brakkee, M. J. Goedkoop, M. A. J. Huijbregts. Environ. Sci. Technol. 43, 1689 (2009). (http://dx.doi.org/10.1021/es800456m)
3. K. Ya. Vinnikov. J. Climate 3, 662 (1990). (http://dx.doi.org/10.1175/1520-0442(1990)003<0662:EDOCGC>2.0.CO;2)
4. P. D. Jones. J. Clim. Appl. Meteorol. 25, 161 (1986).
5. P. D. Jones. J. Clim. Appl. Meteorol. 25, 1213 (1986).
6. W. S. Broecker. Science 189, 460 (1975). (http://dx.doi.org/10.1126/science.189.4201.460)
7. T. J. Crowley. Climate Change 61, 259 (2003). (http://dx.doi.org/10.1023/B:CLIM.0000004716.42148.85)
8. M. Turchetto, S. Vanin. Forensic Sci. Int. 146, S207 (2004). (http://dx.doi.org/10.1016/j.forsciint.2004.09.064)
9. C. D. Harvell, C. E. Mitchell, J. R. Ward, S. Altizer, A. P. Dobson, R. S. Ostfeld, M. D. Samuel. Science 296, 2158 (2002). (http://dx.doi.org/10.1126/science.1063699)
10. T. C. Schelling. Am. Econ. Rev. 82, 1 (1992).
11. United Nations. Kyoto Protocol to the United Nations Framework Convention on Climate Change (1998). http://unfccc.int/kyoto_protocol/items/2830.php (accessed Aug. 2013).
12. S. R. Weart. In The Discovery of Global Warming (New Histories of Science, Technology, and Medicine), First Harvard University Press, USA (2004).
13. S. K. Solanki, N. A. Krivova. J. Geophys. Res. 108, 1200 (2003). (http://dx.doi.org/10.1029/2002JA009753)
14. P. P. Bera, J. S. Francisco, T. J. Lee. J. Phys. Chem. A 113, 12694 (2009). (http://dx.doi.org/10.1021/jp905097g)
15. P. Forster, V. Ramaswamy, P. Artaxo, T. Berntsen, R. Betts, D. W. Fahey, J. Haywood, J. Lean, D. C. Lowe, G. Myhre, J. Nganga, R. Prinn, G. Raga, M. Schulz, R. Van Dorland. “Changes in atmospheric constituents and in radiative forcing”, in Climate Change 2007: The Physical Science Basis. Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change, S. Solomon, D. Qin, M. Manning, Z. Chen, M. Marquis, K. B. Averyt, M. Tignor, H. L. Miller (Eds.), Cambridge University Press, Cambridge (2007).
16. G. Myhre, C. J. Nielsen, D. L. Powell, F. Storda. Atmos. Environ. 33, 4447 (1999). (http://dx.doi.org/10.1016/S1352-2310(99)00208-3)
17. D. A. Lashof, D. R. Ahuja. Nature 344, 529 (1990). (http://dx.doi.org/10.1038/344529a0)
18. J. T. Houghton, L. G. Meira Filho, B. A. Callander, N. Harris, A. Kattenberg, K. Maskell (Eds.). In Climate Change 1995: The Science of Climate Change, Cambridge University Press, Cambridge (1996).
19. Climate report, Issue 97-1, Environment Canada, Spring (1997).
20. Climate report, Special issue, Environment Canada (1993).
21. M. S. Alnajjar, M. S. Garrossian, S. T. Autrey, K. T. Ferris, J. A. Franz. J. Phys. Chem. 96, 7037 (1992). (http://dx.doi.org/10.1021/j100196a036)
22. D. M. Rowley, R. Lesclaux, P. D. Lightfoot, K. Hughes, M. D. Hurley, S. Rudy, T. J. Wallington. J. Phys. Chem. 96, 7043 (1992). (http://dx.doi.org/10.1021/j100196a037)
23. F.-D. Kopinke, M. Remmler, H. Mensing, P. Hugo. J. Phys. Chem. 98, 1171 (1994). (http://dx.doi.org/10.1021/j100055a021)
24. J. A. Manion, W. Tsang. J. Phys. Chem. 100, 7060 (1996). (http://dx.doi.org/10.1021/jp9530109)
25. M. J. Molina, L. T. Molina, C. E. Kolb. Annu. Rev. Phys. Chem. 47, 327 (1996). (http://dx.doi.org/10.1146/annurev.physchem.47.1.327)
26. J. S. Pilgrim, C. A. Taatjes. J. Phys. Chem. 101, 4172 (1997). (http://dx.doi.org/10.1021/jp970117i)
27. C. Didierjean, G. Buntinx, O. Poizat. J. Phys. Chem. 102, 7938 (1998). (http://dx.doi.org/10.1021/jp9816869)
28. W. S. McGivern, H. Kim, J. S. Francisco, S. W. North. J. Phys. Chem. A 108, 7247 (2004). (http://dx.doi.org/10.1021/jp0311613)
29. IPCC. Climate Change 2007: Synthesis Report, Contribution of Working Groups I, II and III to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change, Core Writing Team, R. K. Pachauri, A. Reisinger (Eds.), IPCC, Geneva (2007).
30. H. Tachikawa, N. Hokari, H. Yoshida. J. Phys. Chem. 97, 10035 (1993). (http://dx.doi.org/10.1021/j100141a023)
31. K. D. Dobbs, D. A. Dixon. J. Phys. Chem. 98, 12584 (1994). (http://dx.doi.org/10.1021/j100099a021)
32. C. F. Logan, P. Chen. J. Am. Chem. Soc. 118, 2113 (1996). (http://dx.doi.org/10.1021/ja953493u)
33. A. Morita, S. Kato. J. Am. Chem. Soc. 119, 4021 (1997). (http://dx.doi.org/10.1021/ja9635342)
34. N. Luo, D. C. Kombo, R. Osman. J. Phys. Chem. A 101, 926 (1997). (http://dx.doi.org/10.1021/jp962021e)
35. H. Basch, S. Hoz. J. Phys. Chem. A 101, 4416 (1997). (http://dx.doi.org/10.1021/jp970011n)
36. M. Schwartz, P. Marshall, R. J. Berry, C. J. Ehlers, G. A. Petersson. J. Phys. Chem. A 102, 10074 (1998). (http://dx.doi.org/10.1021/jp9822891)
37. P. H. A. Schimmel, P. J. A. Ruttink, B. H. W. S de Jong. J. Phys. Chem. B 103, 10506 (1999). (http://dx.doi.org/10.1021/jp993213n)
38. T. Strassner, K. N. Houk. J. Am. Chem. Soc. 122, 7821 (2000). (http://dx.doi.org/10.1021/ja000981f)
39. A. K. Chandra, T. Uchimaru. J. Phys. Chem. A 104, 8535 (2000). (http://dx.doi.org/10.1021/jp000210y)
40. X. Zhang, Y.-H. Ding, Z.-S. Li, X.-R. Huang, C.-C. Sun. J. Phys. Chem. A 104, 8375 (2000). (http://dx.doi.org/10.1021/jp001324c)
41. A. K. Chandra, T. Uchimaru. J. Phys. Chem. A 104, 9244 (2000). (http://dx.doi.org/10.1021/jp001815x)
42. P.-Y. Lien, R.-M. You, W.-P. Hu. J. Phys. Chem. A 105, 2391 (2001). (http://dx.doi.org/10.1021/jp003260b)
43. S.-M. Li, X. Yu, Z.-F. Xu, Z.-S. Li, C.-C. Sun. J. Phys. Chem. A 105, 3967 (2001). (http://dx.doi.org/10.1021/jp003460n)
44. X. Yu, S.-M. Li, Z.-F. Xu, Z.-S. Li, C.-C Sun. J. Phys. Chem. A 105, 7072 (2001). (http://dx.doi.org/10.1021/jp004087m)
45. J. L. Heidbrink, L. E. Ramírez-Arizmendi, K. K. Thoen, L. Guler, H. I. Kenttämaa. J. Phys. Chem. A 105, 7875 (2001). (http://dx.doi.org/10.1021/jp0103676)
46. S. Shaik, W. Wu, K. Dong, L. Song, P. C. Hiberty. J. Phys. Chem. A 105, 8226 (2001). (http://dx.doi.org/10.1021/jp011251c)
47. A. González-Lafont, J. M. Lluch, J. Espinosa-García. J. Phys. Chem. A 105, 10553 (2001). (http://dx.doi.org/10.1021/jp012648j)
48. P. Braña, J. A. Sordo. J. Am. Chem. Soc. 123, 10348 (2001). (http://dx.doi.org/10.1021/ja011302j)
49. J.-F. Xiao, Z.-S. Li, Y.-H. Ding, J.-Y. Liu, X.-R. Huang, C.-C. Sun. J. Phys. Chem. A 106, 320 (2002). (http://dx.doi.org/10.1021/jp013405u)
50. J. Espinosa-García. J. Phys. Chem. A 106, 5686 (2002). (http://dx.doi.org/10.1021/jp0145513)
51. J.-F. Xiao, Z.-S. Li, J.-Y. Liu, L. Sheng, C.-C Sun. J. Phys. Chem. A 107, 267 (2003). (http://dx.doi.org/10.1021/jp021971z)
52. S. Zhang, T. N. Truong. J. Phys. Chem. A 107, 1138 (2003). (http://dx.doi.org/10.1021/jp021265y)
53. S. H. Mousavipour, M. A. Namdar-Ghanbari, L. Sadeghian. J. Phys. Chem. A 107, 3752 (2003). (http://dx.doi.org/10.1021/jp022291z)
54. T. G. Smagala, B. J. McCoy. Ind. Eng. Chem. Res. 42, 2461 (2003). (http://dx.doi.org/10.1021/ie0205750)
55. K. D. Beare, M. L. Coote. J. Phys. Chem. A 108, 1138 (2004). (http://dx.doi.org/10.1021/jp048092s)
56. J. M. Anglada. J. Am. Chem. Soc. 126, 9809 (2004). (http://dx.doi.org/10.1021/ja0481169)
57. M. Taghikhani, G. A. Parsafar. J. Phys. Chem. A 109, 8158 (2005). (http://dx.doi.org/10.1021/jp0524173)
58. L. K. Huynh, A. Ratkiewicz, T. N. Truong. J. Phys. Chem. A 110, 473 (2006). (http://dx.doi.org/10.1021/jp051280d)
59. K. Hemelsoet, V. Van Speybroeck, D. Moran, G. B. Marin, L. Radom, M. Waroquier. J. Phys. Chem. A 110, 13624 (2006). (http://dx.doi.org/10.1021/jp065141n)
60. N. C. de Lucas, R. J. Correa, A. C. C. Albuquerque, C. L. Firme, S. J. Garden, A. R. Bertoti, J. C. Netto-Ferreira. J. Phys. Chem. A 111, 1117 (2007). (http://dx.doi.org/10.1021/jp065675o)
61. L. K. Huynh, S. Panasewicz, A. Ratkiewicz, T. N. Truong. J. Phys. Chem. A 111, 2156 (2007). (http://dx.doi.org/10.1021/jp066659u)
62. K. K. Irikura, J. S. Francisco. J. Phys. Chem. A 111, 6852 (2007). (http://dx.doi.org/10.1021/jp071314c)
63. Y. Wang, J.-Y. Liu, L. Yang, X.-L. Zhao, Y.-M. Ji, Z.-S. Li. J. Phys. Chem. A 111, 7761 (2007). (http://dx.doi.org/10.1021/jp0704665)
64. M. Taghikhani, G. A. Parsafar. J. Phys. Chem. A 111, 8095 (2007). (http://dx.doi.org/10.1021/jp072403s)
65. D. Troya. J. Phys. Chem. A 111, 10745 (2007). (http://dx.doi.org/10.1021/jp075174i)
66. C. R. Zhou, K. Sendt, B. A. Haynes. J. Phys. Chem. A 112, 3239 (2008). (http://dx.doi.org/10.1021/jp710488d)
67. H. Gao, Y. Wang, J.-Y Liu, L. Yang, Z.-S. Li, C.-C. Sun. J. Phys. Chem. A 112, 4176 (2008). (http://dx.doi.org/10.1021/jp077611z)
68. L. Jing, J. J. Nash, H. I. Kenttämaa. J. Am. Chem. Soc. 130, 17697 (2008). (http://dx.doi.org/10.1021/ja801707p)
69. G. da Silva, J. W. Bozzelli, R. Asatryan. J. Phys. Chem. A 113, 8596 (2009). (http://dx.doi.org/10.1021/jp904156r)
70. S. Jørgensen, H. G. Kjaergaard. J. Phys. Chem. A 114, 4857 (2010). (http://dx.doi.org/10.1021/jp910202n)
71. J. Moc, J. M. Simmie. J. Phys. Chem. A 114, 5558 (2010). (http://dx.doi.org/10.1021/jp1009065)
72. A. Beste, A. C. Buchanan III. Energy Fuels 24, 2857 (2010). (http://dx.doi.org/10.1021/ef1001953)
73. P. Seal, E. Papajak, D. G. Truhlar. J. Phys. Chem. Lett. 3, 264 (2012). (http://dx.doi.org/10.1021/jz201546e)
74. S. Beccaceci, N. Armata, J. S. Ogden, J. M. Dyke, L. Rhyman, P. Ramasami. Phys. Chem. Chem. Phys. 14, 2399 (2012). (http://dx.doi.org/10.1039/c2cp23392d)
75. L. Rhyman, N. Armata, P. Ramasami, J. M. Dyke. J. Phys. Chem. A 116, 5595 (2012). (http://dx.doi.org/10.1021/jp302750a)
76. S. Papasavva, S. Tai, A. Esslinger, K. H. Illinger, J. E. Kenny. J. Phys. Chem. A 99, 3438 (1995).
77. M. H. Huesemann. Mitig. Adapt. Strat. Global Change 11, 1573 (2006). (http://dx.doi.org/10.1007/s11027-006-2166-0)
78. J. S. Francisco. Comput. Theoret. Chem. 965, 248 (2011). (http://dx.doi.org/10.1016/j.comptc.2011.03.001)
79. D. A. Good, J. S. Francisco, A. K. Jain, D. J. Wuebbles. J. Geophys. Res. 103, 181 (1998). (http://dx.doi.org/10.1029/98JD01880)
80. V. L. Orkin, E. Villenave, R. E. Huie, M. J. Kurylo. J. Phys. Chem. A 103, 9770 (1999). (http://dx.doi.org/10.1021/jp991741t)
81. M. P. Sulbaek Andersen, M. D. Hurley, T. J. Wallington, F. Blandini, N. R. Jensen, V. Librando, J. Hjorth, G. Marchionni, M. Avataneo, M. Visca, F. M. Nicolaisen, O. J. Nielsen. J. Phys. Chem. A 108, 1964 (2004). (http://dx.doi.org/10.1021/jp036615a)
82. T. J. Wallington, M. D. Hurley, O. J. Nielsen, M. P. S. Andersen. J. Phys. Chem. A 108, 11333 (2004). (http://dx.doi.org/10.1021/jp046454q)
83. N. Oyaro, S. R. Sellevåg, C. J. Nielsen. Environ. Sci. Technol. 38, 5567 (2004). (http://dx.doi.org/10.1021/es0497330)
84. N. Oyaro, S. R. Sellevåg, C. J. Nielsen. J. Phys. Chem. A 109, 337 (2005). (http://dx.doi.org/10.1021/jp047860c)
85. M. P. Sulbaek Andersen, O. J. Nielsen, T. J. Wallington, M. D. Hurley, W. B. DeMore. J. Phys. Chem. A 109, 3926 (2005). (http://dx.doi.org/10.1021/jp044635m)
86. C. J. Young, M. D. Hurley, T. J. Wallington, S. A. Mabury. Environ. Sci. Technol. 40, 2242 (2006). (http://dx.doi.org/10.1021/es052077z)
87. P. Blowers, D. M. Moline, K. F. Tetrault, R. R. Wheeler, S. L. Tuchawena. Environ. Sci. Technol. 42, 1301 (2008). (http://dx.doi.org/10.1021/es0706201)
88. M. J. C. Crabbe. Comput. Biol. Chem. 32, 311 (2008). (http://dx.doi.org/10.1016/j.compbiolchem.2008.04.001)
89. D. B. Millet, E. L. Atlas, D. R. Blake, N. J. Blake, G. S. Diskin, J. S. Holloway, R. C. Hudman, S. Meinardi, T. B. Ryerson, G. W. Sachse. Environ. Sci. Technol. 43, 1055 (2009). (http://dx.doi.org/10.1021/es802146j)
90. M. P. Sulbaek Andersen, D. R. Blake, F. S. Rowland, M. D. Hurley, T. J. Wallington. Environ. Sci. Technol. 43, 1067 (2009). (http://dx.doi.org/10.1021/es802439f)
91. M. P. Sulbaek Andersen, O. J. Nielsen, B. Karpichev, T. J. Wallington, S. P. Sander. J. Phys. Chem. A 116, 5806 (2012). (http://dx.doi.org/10.1021/jp2077598)
92. F. Bernardi, A. Bottoni. J. Phys. Chem. A 101, 1912 (1997). (http://dx.doi.org/10.1021/jp9620680)
93. D. D. Tanner, L. Zhang, P. Kandanarachchi. J. Phys. Chem. A 101, 9327 (1997). (http://dx.doi.org/10.1021/jp971415i)
94. A. Bottoni. J. Phys. Chem. A 102, 10142 (1998). (http://dx.doi.org/10.1021/jp982166g)
95. P. M. Mayer, C. J. Parkinson, D. M. Smith, L. Radom. J. Chem. Phys. 108, 604 (1998). (http://dx.doi.org/10.1063/1.476256)
96. X. Ma, H. H. Schobert. Ind. Eng. Chem. Res. 40, 743 (2001). (http://dx.doi.org/10.1021/ie0005811)
97. A. Galano, J. R. Alvarez-Idaboy, M. E. Ruiz-Santoyo, A. Vivier-Bunge. J. Phys. Chem. A 106, 9520 (2002). (http://dx.doi.org/10.1021/jp020297i)
98. X. Ma, H. H. Schobert. Ind. Eng. Chem. Res. 42, 1151 (2003). (http://dx.doi.org/10.1021/ie020556q)
99. M. L. Coote. J. Phys. Chem. A 108, 3865 (2004). (http://dx.doi.org/10.1021/jp049863v)
100. J. A. Sansón, M.-L. Sánchez, J. C. Corchado. J. Phys. Chem. A 110, 589 (2006). (http://dx.doi.org/10.1021/jp052849d)
101. J. Aguilera-Iparraguirre, H. J. Curran, W. Klopper, J. M. Simmie. J. Phys. Chem. A 112, 7047 (2008). (http://dx.doi.org/10.1021/jp8012464)
102. T. Yoshida, K. Hirozumi, M. Harada, S. Hitaoka, H. Chuman. J. Org. Chem. A 76, 4564 (2011). (http://dx.doi.org/10.1021/jo200450p)
103. A. S. Petit, J. N. Harvey. Phys. Chem. Chem. Phys. 14, 184 (2012). (http://dx.doi.org/10.1039/c1cp21367a)
104. C. L. Janssen, J. P. Kenny, I. M. B. Nielsen, M. Krishnan, V. Gurumoorthi, E. F. Valeev, T. L. Windus. J. Phys.: Conf. Series 46, 220 (2006). (http://dx.doi.org/10.1088/1742-6596/46/1/031)
105. K. B. Lipkowitz, D. B. Boyd. In Reviews in Computational Chemistry, K. B. Lipkowitz, D. B. Boyd (Eds.), p. ix, VCH, New York (1989).
106. N. L. Allinger, U. Burkert. Molecular Mechanics, American Chemical Society, Washington, DC (1982).
107. J. A. Pople, D. L. Beveridge. In Approximate Molecular Orbital Theory, McGraw Hill, New York (1970).
108. K. P. Lawley. Ab Initio Methods in Quantum Chemistry, John Wiley, Chichester (1987).
109. D. C. Young. Computational Chemistry, John Wiley, New York (2001).
110. E. Schrödinger. Phys. Rev. 28, 1049 (1926). (http://dx.doi.org/10.1103/PhysRev.28.1049)
111. M. Born, K. Huang. In Dynamical Theory of Crystal Lattices, appendices VII and VIII, Oxford University Press, London (1954).
112. M. Born, J. R. Oppenheimer. Ann. Phys. Leipzig 84, 457 (1927). (http://dx.doi.org/10.1002/andp.19273892002)
113. F. Hund. Z. Physik 36, 657 (1926). (http://dx.doi.org/10.1007/BF01400155)
114. E. Davidson, D. Feller. Chem. Rev. 86, 681 (1986). (http://dx.doi.org/10.1021/cr00074a002)
115. R. S. Mulliken. Science 157, 13 (1967). (http://dx.doi.org/10.1126/science.157.3784.13)
116. P. Echenique, J. L. Alonso. Mol. Phys. 105, 3057 (2007). (http://dx.doi.org/10.1080/00268970701757875)
117. J. C. Slater. Phys. Rev. 91, 528 (1953). (http://dx.doi.org/10.1103/PhysRev.91.528)
118. J. N. Hurley, D. L. Huestis, W. A. Goddard III. J. Phys. Chem. A 92, 4880 (1998).
119. D. D. Fitts. Principles of Quantum Mechanics, As Applied to Chemistry and Chemical Physics, Cambridge University Press, Cambridge (1999).
120. A. Ferrón, P. Serra. J. Chem. Theory Comput. 2, 306 (2006). (http://dx.doi.org/10.1021/ct0502662)
121. C. Møller, M. S. Plesset. Phys. Rev. 46, 618 (1934). (http://dx.doi.org/10.1103/PhysRev.46.618)
122. I. Lindgren. J. Phys. B: Atom. Mol. Phys. 7, 2441 (1974). (http://dx.doi.org/10.1088/0022-3700/7/18/010)
123. T. H. Dunning Jr. J. Phys. Chem. A 104, 9062 (2000). (http://dx.doi.org/10.1021/jp001507z)
124. G. L. Malli, M. Siegert, D. P. Turner. Int. J. Quantum Chem. 99, 940 (2004). (http://dx.doi.org/10.1002/qua.20142)
125. J. A. Pople, R. Krishnan, H. B. Schlegel, J. S. Binkley. Int. J. Quantum. Chem. 14, 545 (1978). (http://dx.doi.org/10.1002/qua.560140503)
126. R. J. Bartlett, G. D. Purvis. Int. J. Quantum Chem. 14, 516 (1978). (http://dx.doi.org/10.1002/qua.560140504)
127. J. Cizek. In Advances in Chemical Physics, Vol. 14, P. C. Hariharan (Ed.), Wiley-Interscience, New York (1969).
128. K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon. Chem. Phys. Lett. 157, 479 (1989). (http://dx.doi.org/10.1016/S0009-2614(89)87395-6)
129. J. A. Pople, M. Head-Gordon, K. Raghavachari. J. Chem. Phys. 87, 5968 (1987). (http://dx.doi.org/10.1063/1.453520)
130. P. Hohenberg, W. Kohn. Phys. Rev. 136, B864 (1964). (http://dx.doi.org/10.1103/PhysRev.136.B864)
131. W. Kohn, L. J. Sham. Phys. Rev. 140, A1133 (1965). (http://dx.doi.org/10.1103/PhysRev.140.A1133)
132. R. G. Parr, W. Yang. Annu. Rev. Phys. Chem. 46, 701 (1995). (http://dx.doi.org/10.1146/annurev.pc.46.100195.003413)
133. A. D. Becke. J. Chem. Phys. 98, 5648 (1993). (http://dx.doi.org/10.1063/1.464913)
134. J. Baker, J. Andzelm, M. Muir, P. R. Taylor. Chem. Phys. Lett. 237, 53 (1995). (http://dx.doi.org/10.1016/0009-2614(95)00299-J)
135. J. L. Durant. Chem. Phys. Lett. 256, 595 (1996). (http://dx.doi.org/10.1016/0009-2614(96)00478-2)
136. Y. Zhao, B. J. Lynch, D. G. Truhlar. J. Phys. Chem. A 108, 2715 (2004). (http://dx.doi.org/10.1021/jp049908s)
137. Y. Zhao, D. G. Truhlar. J. Phys. Chem. A 108, 6908 (2004). (http://dx.doi.org/10.1021/jp048147q)
138. A. D. Boese, J. M. L. Martin. J. Chem. Phys. 121, 3405 (2005). (http://dx.doi.org/10.1063/1.1774975)
139. Y. Zhao, D. G. Truhlar. Theor. Chem. Acc. 120, 215 (2008). (http://dx.doi.org/10.1007/s00214-007-0310-x)
140. S. E. Wheeler, K. N. Houk. J. Chem. Theory Comput. 6, 395 (2010). (http://dx.doi.org/10.1021/ct900639j)
141. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, L. A. Curtiss. J. Chem. Phys. 90, 5622 (1989). (http://dx.doi.org/10.1063/1.456415)
142. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, J. A. Pople. J. Chem. Phys. 93, 2537 (1990). (http://dx.doi.org/10.1063/1.458892)
143. L. A. Curtiss, K. Raghavachari, G. W. Trucks, J. A. Pople. J. Chem. Phys. 94, 7221 (1991). (http://dx.doi.org/10.1063/1.460205)
144. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople. J. Chem. Phys. 109, 7764 (1998). (http://dx.doi.org/10.1063/1.477422)
145. L. A. Curtiss, P. C. Redfern, K. Raghavachari. J. Chem. Phys. 126, 84108 (2007). (http://dx.doi.org/10.1063/1.2436888)
146. M. R. Nyden, G. A. Petersson. J. Chem. Phys. 75, 1843 (1981). (http://dx.doi.org/10.1063/1.442208)
147. P. M. Mayer, C. J. Parkinson, D. M. Smith, L. Radom. J. Chem. Phys. 108, 604 (1998). (http://dx.doi.org/10.1063/1.476256)
148. J. M. L. Martin, G. De Oliveira. J. Chem. Phys. 111, 1843 (1999). (http://dx.doi.org/10.1063/1.479454)
149. A. D. Boese, M. Oren, O. Atasoylu, J. M. L Martin, M. Kállay, J. Gauss. J. Chem. Phys. 120, 4129 (2004). (http://dx.doi.org/10.1063/1.1638736)
150. M. E. Harding, J. Vazquez, B. Ruscic, A. K. Wilson, J. Gauss, J. F. Stanton. J. Chem. Phys. 128, 114111 (2008). (http://dx.doi.org/10.1063/1.2835612)
151. B. Mintz, G. T. Williams, L. Howard, A. K. Wilson. J. Chem. Phys. 130, 234104 (2009). (http://dx.doi.org/10.1063/1.3149387)
152. G. A. Oyedepo, A. K. Wilson. J. Phys. Chem. A 114, 8806 (2010). (http://dx.doi.org/10.1021/jp1017949)
153. N. L. Allinger, J. T. Fermann, W. D. Allen, H. F. Schaefer III. J. Chem. Phys. 106, 5143 (1997). (http://dx.doi.org/10.1063/1.473993)
154. A. G. Császár, W. D. Allen, H. F. Schaefer III. J. Chem. Phys. 108, 9751 (1998). (http://dx.doi.org/10.1063/1.476449)
155. A. G. Császár, M. L. Leininger, V. Szalay. J. Chem. Phys. 118, 10631 (2003). (http://dx.doi.org/10.1063/1.1573180)
156. R. M. Balabin. J. Chem. Phys. 129, 164101 (2008). (http://dx.doi.org/10.1063/1.2997349)
157. R. M. Balabin. J. Phys. Chem. A 113, 1012 (2009). (http://dx.doi.org/10.1021/jp809639s)
158. D. G. Truhlar, A. D. Issacson, B. C. Barrett. In Generalized Transition State Theory, Vol. 4 of Theory of Chemical Reaction Dynamics, p. 65, CRC Press, Boca Raton (1985).
159. M. J. Pilling, P. W. Seakins. In Reaction Kinetics, 2^nd ed., Oxford Science, Oxford (1995).
160. P. R. P. Barreto, A. F. A. Vilela, R. Gargano. J. Mol. Struct. (THEOCHEM) 197, 639 (2003).
161. P. R. P. Barreto, A. F. A. Vilela, R. Gargano. Int. J. Quantum Chem. 103, 685 (2005). (http://dx.doi.org/10.1002/qua.20581)
162. E. P. Wigner. Z. Phys. Rev. Chem. Abt. B 19, 203 (1932).
163. B. C. Barrett, D. G. Truhlar. J. Phys. Chem. 83, 1079 (1979).
164. R. T. Skodje, D. G. Truhlar, B. C. Barrett. J. Phys. Chem. 85, 3019 (1981). (http://dx.doi.org/10.1021/j150621a001)
165. V. S. Melissas, D. G. Truhlar. J. Chem. Phys. 99, 3542 (1993). (http://dx.doi.org/10.1063/1.466230)
166. J. R. Barker (Ed.). Progress and Problems in Atmospheric Chemistry, Advanced Series in Physical Chemistry 3, World Scientific, Singapore (1995).
167. K. Runge, M. G. Cory, R. J. Barlett. J. Chem. Phys. 114, 5141 (2001). (http://dx.doi.org/10.1063/1.1344890)
168. T. J. Wallington, A. Guschin, T. N. N. Stein, J. Platz, J. Sehested, L. K. Christensen, O. J. Nielsen. J. Phys. Chem. A 102, 1152 (1998). (http://dx.doi.org/10.1021/jp972933w)
169. V. L. Orkin, E. Villenave, R. E. Huie, M. J. Kurylo. J. Phys. Chem. A 103, 9770 (1999). (http://dx.doi.org/10.1021/jp991741t)
170. D. L. Cooper, T. P. Cunningham, N. L. Allan, A. McCulloch. Atmos. Environ. 26A, 1331 (1992).
171. D. A. Good, M. Kamboures, R. Santiano, J. S. Francisco. J. Phys. Chem. A 103, 9230 (1999). (http://dx.doi.org/10.1021/jp991979h)
172. W. Lei, R. Zhang, L. T. Molina, M. J. Molina. J. Phys. Chem. A 106, 6415 (2002). (http://dx.doi.org/10.1021/jp025799a)
173. H. J. Singh, B. K. Mishra, N. K. Gaur. Theor. Chem. Acc. 125, 57 (2010). (http://dx.doi.org/10.1007/s00214-009-0659-0)
174. J. S. Francisco, M. M. Maricq. Acc. Chem. Res. 29, 391 (1996). (http://dx.doi.org/10.1021/ar950114t)
175. G. D. Hayman, R. G. Derwent. Environ. Sci. Technol. 31, 327 (1997). (http://dx.doi.org/10.1021/es950775l)
176. S. Yamazaki, H. Abe, T. Tanimura, Y. Yamasaki, K. Kanaori, K. Tajima. Res. Chem. Intermed. 35, 91 (2009). (http://dx.doi.org/10.1007/s11164-008-0001-9)
177. A. K. Chandra, T. Uchimaru, M. Sugie. Phys. Chem. Chem. Phys. 3, 3961 (2001). (http://dx.doi.org/10.1039/b104904f)
178. D. J. Scollard, J. J. Treacy, H. W. Sidebottom, C. Balestra-Garcia, G. Laverdet, G. Le Bras, H. MacLeod, S. Teton. J. Phys. Chem. 97, 4683 (1993). (http://dx.doi.org/10.1021/j100120a021)
179. S. Dobe, L. A. Khachatryan, T. Berces. Ber. Bunsenges Phys. Chem. 93, 847 (1989). (http://dx.doi.org/10.1002/bbpc.19890930806)
180. C. Balestra-Garcia, G. Le Bras, H. MacLeod. J. Phys. Chem. 96, 3312 (1992). (http://dx.doi.org/10.1021/j100187a026)
181. H. Somnitz, R. Zellner. Phys. Chem. Chem. Phys. 3, 2353 (2001). (http://dx.doi.org/10.1039/b009498f)
182. G. Fontana, M. Causà, V. Gianotti, G. Marchionni. J. Fluorine Chem. 109, 113 (2001). (http://dx.doi.org/10.1016/S0022-1139(01)00366-9)
183. W. B. DeMore, W. B. Golden, D. M. Hampson, R. F. Howard, C. J. Kold, C. E. Kurylo, M. J. Molina, M. J. Ravishankara, A. R. Santer, S. Medeling. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, JPL Publication 94-26, Jet Propulsion Laboratory, California Institute of Technology, Pasadena (1994).
184. K. J. Hsu, W. B. De More. J. Phys. Chem. 99, 11141 (1995). (http://dx.doi.org/10.1021/j100028a014)
185. N. L. Garland, I. J. Medhurst, H. H. Nelson. J. Geophys. Res. 98, 23107 (1993). (http://dx.doi.org/10.1029/93JD02550)
186. K. J. Hsu, W. B. De More. J. Phys. Chem. 99, 1235 (1995). (http://dx.doi.org/10.1021/j100004a025)
187. L. Yang, J.-Y. Liu, S.-Q. Wan, Z.-S. Li. J. Comput. Chem. 30, 565 (2008). (http://dx.doi.org/10.1002/jcc.21079)
188. J. W. Martin, D. A. Ellis, S. A. Mabury. Environ. Sci. Technol. 40, 864 (2006). (http://dx.doi.org/10.1021/es051362f)
189. J. C. D’eon, M. D. Hurley, T. J. Wallington, S. A. Mabury. Environ. Sci. Technol. 40, 1862 (2006). (http://dx.doi.org/10.1021/es0520767)
190. V. C. Papadimitriou, R. W. Portmann, D. W. Fahey, J. Muhle, R. F. Weiss, J. B. Burkholder. J. Phys. Chem. A 112, 1862 (2006).
191. M. P. Sulbaek Andersen, D. R. Blake, F. S. Rowland, M. D. Hurley, T. J. Wallington. Environ. Sci. Technol. 43, 1067 (2009). (http://dx.doi.org/10.1021/es802439f)
192. M. K. Bruska, J. Piechota. Mol. Simulat. 34, 1041 (2010). (http://dx.doi.org/10.1080/08927020802258708)
193. W. Xu, C. Xiao, Q. Li, Y. Xie, H. F. Schaefer III. Mol. Phys. 43, 1067 (2009).
194. P. Blowers, D. M. Moline, K. F. Tetrault, R. R. Wheeler, S. L. Tuchawena. J. Geophys. Res. 112, D15108 (2007). (http://dx.doi.org/10.1029/2006JD008098)
195. S. Pinnock, M. D. Hurley, K. P. Shine, T. J. Wallington, T. J. Smyth. J. Geophys. Res. 100, 23227 (1995). (http://dx.doi.org/10.1029/95JD02323)
196. P. Blowers, K. F. Tetrault, Y. Trujillo-Morehead. Ind. Eng. Chem. Res. 46, 6600 (2007). (http://dx.doi.org/10.1021/ie070724k)
197. S. W. Benson. In Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2^nd ed., John Wiley, New York (1976).
198. K. A. Gillis. Int. J. Thermophys. 15, 821 (1994). (http://dx.doi.org/10.1007/BF01447097)
199. D. R. Defibaugh, K. A. Gillis, M. R. Moldover, G. Morrison, J. W. Schmidt. Fluid Phase Equilib. 81, 285 (1992). (http://dx.doi.org/10.1016/0378-3812(92)85158-5)
200. J. J. Hurly, J. W. Schmidt, K. A. Gillis. Int. J. Thermophys. 18, 137 (1997). (http://dx.doi.org/10.1007/BF02575204)
201. P. Blowers, K. F. Tetrault, Y. Trujillo-Morehead. Theor. Chem. Acc. 119, 369 (2008). (http://dx.doi.org/10.1007/s00214-007-0394-3)
202. P. Blowers, D. M. Moline, K. F. Tetrault, R. R. Wheeler, S. L. Tuchawena. Environ. Sci. Technol. 42, 1301 (2008). (http://dx.doi.org/10.1021/es0706201)
203. P. Blowers, K. Hollingshead. J. Phys. Chem. A 113, 5942 (2009). (http://dx.doi.org/10.1021/jp8114918)
204. A. G. Vandeputte, M. K. Sabbe, M.-F. Reyniers, V. V. Speybroeck, M. Waroquier, G. B. Martin. J. Phys. Chem. A 111, 11771 (2007). (http://dx.doi.org/10.1021/jp075132u)
205. I. Bravo, G. Marston, D. R. Nutt, K. P. Shine. J. Quant. Spectrosc. Radiat. Transfer 112, 1967 (2011). (http://dx.doi.org/10.1016/j.jqsrt.2011.05.001)
206. I. Bravo, A. Aranda, M. D. Hurley, G. Marston, D. R. Nutt, K. P. Shine, K. Smith, T. J. Wallington. J. Geophys. Res. 115, D24317 (2010). (http://dx.doi.org/10.1029/2010JD014771)
207. M. Baasandorj, A. R. Ravishankara, J. B. Burkholder. J. Phys. Chem. A 115, 10539 (2011). (http://dx.doi.org/10.1021/jp206195g)
208. M. P. Sulbaek Andersen, O. J. Nielsen, B. Karpichev, T. J. Wallington, S. P. Sander. J. Phys. Chem. A 116, 5806 (2012). (http://dx.doi.org/10.1021/jp2077598)
209. P. R. Dalmasso, R. A. Taccone, J. D. Nieto, P. M. Cometto, S. I. Lane. Atmos. Environ. 116, 5806 (2012).
210. D. E. Heard, A. Saiz-Lopez. Chem. Soc. Rev. 41, 6229 (2012). (http://dx.doi.org/10.1039/c2cs90076a)

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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

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