Kinetic study of the reaction H2O2+H→H2O+OH by ab initio and density functional theory calculations

Journal of Molecular Structure: THEOCHEM

Volumn 770, Issue 1-3, 2006, Pages 149-156

  Koussa, H ^a   Bahri, M ^a   Jaidane N ^a   Ben Lakhdar, Z ^a  

^a FACULTÉ DES SCIENCES DE TUNIS   (Tunisia)

Author keywords

Ab initio; DFT; Hydrogen atom; Hydrogen peroxide; TST

Indexed keywords

EID: 33748448022     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.05.050     Document Type: Article

References (56)

1. Bellini M., Catacchini E., De Natale P., Di Lonardo G., Fusina L., Inguscio M., and Venuti E. J. Mol. Spectrosc. 177 (1996) 115
2. Zigler Jr. J.S., Jernigan Jr. H.M., Garland D., and Reddy V.N. Arch. Biochem. Biophys. 241 (1985) 163
3. Uchida Y., Shigematu H., and Yamafuji K. Enzymologia 6 (1965) 369
4. Keller K.M., and Pollard E.C. Int. J. Radiat. Biol. 31 (1977) 407
5. Massie Y., Kitahara M., Maeda K., and Umezawa H. Biochim. Biophys. Acta 272 (1972) 539
6. Meneghini R., and Hoffmann M.E. Biochim. Biophys. Acta. 608 (1980) 167
7. Simon R.H., Scoggin C.H., and Patterson D. J. Biol. Chem. 256 (1981) 7181
8. McCormick J.P., Fischer J.R., Pachlatki J.P., and Eisenstark A.A. Science 191 (1976) 468
9. Shi Y., and Zhou Z.Y. J. Mol. Struct. 113 (2004) 674
10. Pimenta A.M., Scafi S.H.F., Pasquini C., Raimundo Jr. I.M., Rohwedder J.J.R., da C M., Montenegro B.S.M., Araujo A.N., and Near J. Infrared Spectrosc. 11 (2003) 49
11. Voraberger H., Ribitsch V., Janotta M., and Mizaikoff B. Appl. Spectrosc. 57 (2003) 574
12. Kulkarni S.A., Bartolotti L.J., and Pathak R.K. Chem. Phys. Lett. 372 (2003) 620
13. Engdahl A., and Nelader B. Chem. Phys. 293 (2003) 203
14. Wysokinski R., Michalska D., Bienko D.C., and Zeegers-Huyskens T. J. Phys. Chem. A. 107 (2003) 8730
15. De Jesus-Bonilla W., Ramirez-Melendez E., Cerda J., and Lopez-Garriga J. Biospectroscopy 67 (2002) 178
16. Proshlyakov D.A., Ogura T., Shinzawa-Itoh K., Yoshikawa S., and Kitagawa T. Biochemistry 35 (1996) 76
17. Tarchouna Y., Bahri M., Jaïdane N., Ben Lakdar Z., and Flament J.P. J. Chem. Phys. 118 (2003) 1189
18. Tarchouna Y., Bahri M., Jaïdane N., Ben Lakdar Z., and Flament J.P. J. Mol Struct. (THEOCHEM) 664-665 (2003) 189
19. Bahri M., Tarchouna Y., Jaïdane N., Ben Lakdar Z., and Flament J.P. J. Mol. Struct. (THEOCHEM) 664-665 (2003) 229
20. Baulch D.L., Cobos C.J., Cox R.A., Esser C., Frank P., Just h., Kerr J.A., Pilling M.J., Troe J., Walker R.W., and Warnatz J. J. Phys. Chem. Ref. Data. 21 (1992) 506
21. Raul Alvarez-Idaboy J., Mora-Diez N., Boyd Russel.J., and Vivier-Bunge A. J. Am. Chem. Soc. 123 (2001) 2018
22. Galano A., Raul Alvarez-Idaboy J., Esther Ruiz-Santoyo Ma., and Vivier-Bunge A. J. Phys. Chem. A 106 (2002) 9520
23. Greenwald Erin.E., North Simon.W., Georgievskii Y., and Klippenstein Stephen.J. J. Phys. Chem. A 109 (2005) 6031
24. Caralp F., Forst W., Hénon E., Bergeat A., and Bohr F. Phys. Chem. Chem. Phys. 8 (2006) 1072
25. Wigner E., and Phys Z. Chem. B 19 (1932) 203
26. Gonzalez-Lafont A., Truong T.N., and Truhlar D.G. J. Chem. Phys. 95 (1991) 8875
27. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gorden M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
28. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
29. Baker J. J. Comput. Chem. 7 (1986) 385
30. Helgaker T. Chem. Phys. Lett. 182 (1991) 305
31. Culot P., Dive G., Nguyen V.H., and Ghuysen J.M. Theor. Chim. Acta 82 (1992) 189
32. Jensen F. J. Chem. Phys. 102 (1995) 6706
33. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
34. Nakano H. J. Chem. Phys. 99 (1993) 7983
35. Nakano H. Chem. Phys. Lett. 207 (1993) 372
36. Becke A.D. Phys. Rev. A. 38 (1988) 3098
37. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
38. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
39. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
40. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
41. Truong T.N., and Truhlar D.G. J. Chem. Phys. 93 (1990) 1761
42. R. Steckler, Y.Y. Chuang, P.L. Fast, E.L. Coitino, J.C. Corchado, W.P. Hu, Y.P. Liu, G.C. Lynch, K.A. Nguyen, C.F. Jackels, M.Z. Gu, I. Rossi, S. Clayton, V.S. Mellissas, B.C. Garrett, A.D. Issacson, D.G. Truhlar, POLYRATE-version 7.3.1, University of Minnesotta, Minneapolis, (1997).
43. Fourier R., and De Pristo A.E. J. Chem. Phys. 96 (1992) 1183
44. Harmony M.D., Laurie V.W., Kuczmowski R.L., Schwendeman R.H., Ramsay D.A., Lovas F.J., Lafferty W.J., and Maki A.G. J. Phys. Chem. Ref. Data. 8 (1979) 619
45. In: Chase Jr. M.W., Davies C.A., Downey Jr. J.R., Frurip D.J., mc donald R.A., and Syverud A.N. (Eds). JANAF Thermodynamical Tables. third ed., vol. 14 (1985), National Bureau of Standards, Washington, DC
46. Shimanouchi T. Tables of Molecular Vibrational Frequencies Consolidated Volume I. National Bureau of Standards (1972) 1-160
47. Olson W.B., Hunt R.H., Young B.W., Maki A.G., and Brault J.W. J. Mol. Spectrosc. 127 (1988) 12
48. Camy-Peyret C., Flaud J.M., Johns J.W.C., and Noel M. J. Mol. Spectrosc. 155 (1992) 84
49. Klee S., Winnewisser M., Perrin A., and Flaud J.M. J. Mol. Spectrosc. 195 (1999) 154
50. Giguere P.A., Srinivasan T.K.K., and Raman J. Spectrosc 2 (1974) 125
51. Boatz J.A., and Gordon M.S. J. Phys. Chem. 93 (1989) 1819
52. Schaftenaar G., and Noordik J.H. J. Comput.-Aided Mol. Design. 14 (2000) 123
53. Lynch B.J., and Truhlar D.G. J. Phys. Chem. A. 105 (2001) 2936
54. Lynch B.J., Fast P.L., Harris M., and Truhlar D.G. J. Phys. Chem. A. 104 (2000)
55. Tarchouna Y., Bahri M., Jaïdane N., and Ben Lakdar Z. J. Mol. Struct.(THEOCHEM) 758 (2006) 53
56. Garrett B.C., and Truhlar D.G. J. Phys. Chem. 83 (1979) 1915