A computational study of the hydration of the OH radical

Journal of Physical Chemistry A

Volumn 106, Issue 39, 2002, Pages 9104-9113

  Hamad, S ^a   Lago, S ^a   Mejias J A ^a  

^a UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

SOLVATION;

AIR POLLUTION; ENTHALPY; GIBBS FREE ENERGY; HAMILTONIANS; HYDRATION; HYDROGEN BONDS; OXIDATION; STRUCTURE (COMPOSITION); THERMODYNAMICS;

FREE RADICALS;

EID: 0037015720     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013531y     Document Type: Article

References (60)

1. Stumm, W.; Morgan, J.J. Aquatic Chemistry; Wiley: New York, 1996.
2. Bielski, B.H.J.; Cabelli, D.E. Superoxide and Hydroxil radical Chemistry in Aqueous Solutions. In Active Oxygen in Chemistry; Foote, Ch. S., Valentine, J.S., Greenberg, A., Liebman, J.F., Eds.; Chapman& Hall: London, 1995; Vol. 2, pp 66-104.
3. Spinks, J.W.T.; Woods, R.J. An Introduction to Radiation Chemistry, 3rd ed.; Wiley: New York, 1990.
4. Jay-Gerin, J.-P.; Ferradini, C. Chem. Phys. Lett. 2000, 317, 388.
5. Chaychian, M.; Al-Sheikhly, M.; Silverman, J.; McLaughlin, W.L. Rad. Phys. Chem. 1998, 53, 145.
6. Gårdfelt, K.; Sommar, J.; Strönberg, D.; Feng, X. Atmos. Environ. 2001, 35, 2001.
7. Tripathi, G.N.R.; Sun, Q. J. Phys. Chem. A 1999, 103, 9055.
8. Čík, G.; Šeršen, F.; Bumbálová, A. Microporous Mesoporous Mater. 2000, 41, 81.
9. Chameides, W.L.; Davis, D.D. J. Geophys. Res. 1982, 87, 4863.
10. Chameides, W.L. J. Geophys. Res. 1984, 89, 4739.
11. Stemmler, K.; von Gunten, U. Atmos. Environ. 2000, 34, 4241.
12. Ren, J.-G.; Xia, H.-L.; Just, T.; Dai, Y.-R. FEBS Lett. 2001, 488, 123.
13. Linert, W.; Jameson, G.N.L. J. Inorg. Biochem. 2000, 79, 319.
14. Cermenati, L.; Pichat, P.; Guillard, C.; Albini, A. J. Phys. Chem. B 1997, 101, 2650.
15. Acero, J.L.; Stemmler, K.; von Gunten, U. Environ. Sci. Technol. 2000, 34, 591.
16. Coe, J.V.; Earhart, A.D.; Cohen, M.H.; Hoffman, G.J.; Sarkas, H.W.; Bowen, K.H. J. Chem. Phys. 1997, 107, 6023.
17. Hanson, D.R.; Burkholder, J.B.; Howard, C.J.; Ravishankara, A.R. J. Phys. Chem. 1992, 96, 4979.
18. Takami, A.; Kato, S.; Shimono, A.; Koda, S. Chem. Phys. 1998, 231, 215.
19. Staikova, M.; Donaldson, D. J. Phys. Chem. Earth 2001, 26, 473.
20. Headrick, J.E.; Vaida, V. Phys. Chem. Earth 2001, 26, 479.
21. Schwarz, H.; Dodson, R.W. J. Phys. Chem. 1984, 88, 3643.
22. Wang, B.; Hou, H.; Gu, Y. Chem. Phys. Lett. 1999, 303, 96.
23. Novakovskaya, Y.V.; Stepanov, N.F. J. Phys. Chem. A 1999, 103, 3285.
24. Suh, M.; Bagus, P.S.; Pak, S.; Rosynek, M.P.; Lunsdorf, J.H. J. Phys. Chem. B 2000, 104, 2736.
25. Ricca, A.; Bauschlicher, C.W., Jr. Chem. Phys. Lett. 2000, 328, 396.
26. Wang, B.; Hou, H.; Gu, Y. Chem. Phys. Lett. 1999, 309, 274.
27. Wang, L.; Hang, J. J. Mol. Struct. (THEOCHEM) 2001, 543, 167.
28. Cremer, D.; Kraka, E.; Sosa, C. Chem. Phys, Lett. 2001, 337, 199.
29. Parr, R.G.; Wang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
30. Becke, A.D. J. Chem. Phys. 1998, 88, 2547.
31. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1998, 37, 385.
32. Noodleman, L.; Post, D.; Baerends, E.J. Chem. Phys. 1982, 64, 159.
33. Bally, T.; Sastry, G.N. J. Phys. Chem. A 1997, 101, 7923.
34. Sodupe, M.; Bertram J.; Rodríguez-Santiago, L.; Baerends, E.J. J. Phys. Chem. A 1999, 193, 166.
35. Becke, A.D. J. Chem. Phys. 1993, 98, 1372.
36. Cramer, C.J.; Thrular, D.G. Chem. Rev. 1999, 99, 2161.
37. Sánchez Marcos, E.; Pappalardo, R.R.; Rinaldi, D. J. Phys. Chem. 1991, 95, 8928.
38. Martínez, J.M.; Pappalardo, R.R.; Sánchez Marcos, E. J. Phys. Chem. A 1997, 101, 4444.
39. Tuñón, I.; Silla, E.; Bertrán, J. J. Phys. Chem. 1993, 97, 5547.
40. Tawa, G.J.; Topol, I.A.; Kurt, S.K.; Caldwell, R.A.; Rashin, A.A. J. Chem. Phys. 1998, 109, 4852.
41. Topol, I.A.; Tawa, G.J.; Burt, S.K.; Rashin, A.A. J. Chem. Phys. 1999, 111, 10998.
42. Mejías, J.A.; Lago, S. J. Chem. Phys. 2000, 113, 7306.
43. Mejías, J.A.; Hamad, S.; Lago, S. J. Phys. Chem. A 2002, 106, in press.
44. V. Barone, M. Cossi and J. Tomasi J. Comput. Chem. 1998, 19, 404.
45. Rashin, A.A.; Namboodiri, K. J. Phys. Chem. 1987, 91, 6003.
46. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
47. McLean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639.
48. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. J. Chem. Phys. 1980, 72, 650.
49. Clark, T.; Chandrasekhar, J.; Spitznagel, G.W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
50. Frisch, M.J.; Pople, J.A.; Binkley, J.S. J. Chem. Phys. 1984, 80, 3265-3269.
51. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1993, 98, 1358.
52. Simon, S.; Bertran, J.; Sodupe, M. J. Phys. Chem. A 2001, 105, 4359.
53. Klopper, W.; van Duijneveldt-van de Rijdt, J.G.C.M.; van Duijnevelt, F.B. Phys. Chem. Chem. Phys. 2000, 2, 2227.
54. Curtiss, L.A.; Frurip, D.J.; Blander, M. J. Chem. Phys. 1979, 71, 2703.
55. Ben-Naim, A.; Marcus, Y.J. Chem. Phys. 1984, 81, 2016.
56. Abraham, M.H.; Whiting, G.S.; Fuchs, R.; Chambers, E.J. J. Chem. Soc., Perkin Trans. 2 1990, 291.
57. Wagman, D.D.; Evans, W.H.; Parker, V.B.; Schumm, R.H.; Halow, I.; Bailey, S.M.; Chutney, K.L.; Nuttall, R.L. The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. J. Phys. Chem. Ref. Data 1982, 11, Suppl No. 2.
58. Grand, D.; Bernas, A.; Amouyal, E. Chem. Phys. 1979, 44, 73.
59. Han, P.; Bartels, D.M. J. Phys. Chem. 1990, 94, 5824.
60. Golden, D.M.; Bierbaum, V.M.; Howard, C.J. J. Phys. Chem. 1990, 94, 5413.