A photoionization study of the hydroperoxyl radical, HO2, and hydrogen peroxide, H2O2

Journal of Electron Spectroscopy and Related Phenomena

Volumn 97, Issue 1-2, 1998, Pages 131-146

  Litorja, Maritoni ^a   Ruscic, Branko ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Appearance energy; Bond dissociation energy; Enthalpy of formation; Hydrogen peroxide; Hydroperoxyl radical; Ionization energy; Photoionization mass spectrometry

Indexed keywords

EID: 0346705822     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0368-2048(98)00264-3     Document Type: Article

References (86)

1. See, for example, J. Berkowitz, Photoabsorption, Photoionization, and Photoelectron Spectroscopy, Academic, New York, 1979.
2. J. Berkowitz, G.B. Ellison, D. Gutman, J. Phys. Chem. 98 (1994) 2744.
3. P.M. Guyon, J. Berkowitz, J. Chem. Phys. 54 (1971) 1814 see also W.A. Chupka, J. Chem. Phys. 54 (1971) 1936.
4. P.M. Guyon, J. Berkowitz, J. Chem. Phys. 54 (1971) 1814 see also W.A. Chupka, J. Chem. Phys. 54 (1971) 1936.
5. B. Ruscic, J. Berkowitz, J. Phys. Chem. 97 (1993) 11451.
6. B. Ruscic, J. Berkowitz, J. Chem. Phys. 101 (1994) 7975.
7. R.L. Asher, E.H. Appelman, B. Ruscic, J. Chem. Phys. 105 (1996) 9781.
8. B. Ruscic, J. Berkowitz, J. Chem. Phys. 100 (1994) 4498.
9. B. Ruscic, J. Berkowitz, J. Chem. Phys. 101 (1994) 7795.
10. B. Ruscic, J. Berkowitz, J. Chem. Phys. 101 (1994) 10936.
11. R.L. Asher, B. Ruscic, J. Chem. Phys. 106 (1997) 210.
12. R.L. Asher, E.H. Appelman, J.L. Tilson, M. Litorja, J. Berkowitz, B. Ruscic, J. Chem. Phys. 106 (1997) 9111.
13. M. Litorja, B. Ruscic, J. Chem. Phys. 107 (1997) 9852.
14. M. Litorja, B. Ruscic, J. Chem. Phys. 108 (1998) 6748.
15. B. Ruscic, J. Berkowitz, Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 36 (1991) 1571.
16. B. Ruscic, J. Berkowitz, J. Chem. Phys. 95 (1991) 4033.
17. J.M. Dyke, A.R. Ellis, N. Jonathan, N. Keddar, A. Morris, Chem. Phys. Lett. 111 (1984) 207.
18. -1), it is unfortunate that Ref. 4 makes use of the wrong eV value and hence keeps propagating the error.
19. S. Dóbé, T. Bérces, T. Turányi, F. Márta, J. Grussdorf, F. Temps, H.Gg. Wagner, J. Phys. Chem. 100 (1996) 19864.
20. R.D. Johnson III, J.W. Hudgens, J. Phys. Chem. 100 (1996) 19874.
21. D.T. Sawyer, J. Phys. Chem. 93 (1989) 7977 see also comments by G. Merenyi, J. Lind, J. Phys. Chem. 94 (1990) 5412, C.P. Nash, D.H. Volman, J. Phys. Chem. 94 (1990) 5412, D.M. Golden, V.M. Bierbaum, C.J. Howard, J. Phys. Chem. 94 (1990) 5413, as well as the reply by D.T. Sawyer, J. Phys. Chem. 94 (1990) 5416.
22. D.T. Sawyer, J. Phys. Chem. 93 (1989) 7977 see also comments by G. Merenyi, J. Lind, J. Phys. Chem. 94 (1990) 5412, C.P. Nash, D.H. Volman, J. Phys. Chem. 94 (1990) 5412, D.M. Golden, V.M. Bierbaum, C.J. Howard, J. Phys. Chem. 94 (1990) 5413, as well as the reply by D.T. Sawyer, J. Phys. Chem. 94 (1990) 5416.
23. D.T. Sawyer, J. Phys. Chem. 93 (1989) 7977 see also comments by G. Merenyi, J. Lind, J. Phys. Chem. 94 (1990) 5412, C.P. Nash, D.H. Volman, J. Phys. Chem. 94 (1990) 5412, D.M. Golden, V.M. Bierbaum, C.J. Howard, J. Phys. Chem. 94 (1990) 5413, as well as the reply by D.T. Sawyer, J. Phys. Chem. 94 (1990) 5416.
24. D.T. Sawyer, J. Phys. Chem. 93 (1989) 7977 see also comments by G. Merenyi, J. Lind, J. Phys. Chem. 94 (1990) 5412, C.P. Nash, D.H. Volman, J. Phys. Chem. 94 (1990) 5412, D.M. Golden, V.M. Bierbaum, C.J. Howard, J. Phys. Chem. 94 (1990) 5413, as well as the reply by D.T. Sawyer, J. Phys. Chem. 94 (1990) 5416.
25. D.T. Sawyer, J. Phys. Chem. 93 (1989) 7977 see also comments by G. Merenyi, J. Lind, J. Phys. Chem. 94 (1990) 5412, C.P. Nash, D.H. Volman, J. Phys. Chem. 94 (1990) 5412, D.M. Golden, V.M. Bierbaum, C.J. Howard, J. Phys. Chem. 94 (1990) 5413, as well as the reply by D.T. Sawyer, J. Phys. Chem. 94 (1990) 5416.
26. D.D. Wagman, W.H. Evans, V.B. Parker, R.H. Schumm, I. Halow, S.M. Bailey, K.L. Churney, R.L. Nuttall, The NBS tables of chemical thermodynamic properties (NBS Tech. Note 270), J. Phys. Chem. Ref. Data 11 (Suppl. 2) (1982).
27. M.W. Chase, C.A. Davies, J.R. Downey, Jr., D.J. Frurip, R.A. McDonald, A.N. Syverud, JANAF thermochemical tables, 3rd ed., J. Phys. Chem. Ref. Data 14 (Suppl. 1) (1985).
28. L.V. Gurvich, I.V. Veyts, C.B. Alcock, Thermodynamic Properties of Individual Substances, vols. 1 and 2, Parts 1 and 2, Hemisphere, New York, 1989.
29. A.J.B. Robertson, Trans. Faraday Soc. 48 (1952) 228.
30. S.N. Foner, R.L. Hudson, J. Chem. Phys. 36 (1962) 2681 see also J. Chem. Phys. 21 (1953) 1608.
31. S.N. Foner, R.L. Hudson, J. Chem. Phys. 36 (1962) 2681 see also J. Chem. Phys. 21 (1953) 1608.
32. S.N. Foner, R.L. Hudson, J. Chem. Phys. 23 (1955) 1364.
33. J.K. Kim, L.P. Theard, W.F. Huntress Che, Chem. Phys. Letters 32 (1975) 610 see also P.F. Fennely, R.S. Hensworth, H.I. Schiff, D.K. Bohme, J. Chem. Phys. 59 (1973) 6405.
34. J.K. Kim, L.P. Theard, W.F. Huntress Che, Chem. Phys. Letters 32 (1975) 610 see also P.F. Fennely, R.S. Hensworth, H.I. Schiff, D.K. Bohme, J. Chem. Phys. 59 (1973) 6405.
35. V.F. Kochubei, F.B. Moin, Dokl. Akad. Nauk SSSR 219 (1974) 141.
36. C.J. Howard, J. Am. Chem. Soc. 12 (1980) 6937.
37. Y.P. Lee, C.J. Howard, J. Chem. Phys. 77 (1982) 756.
38. A.J. Hills, C.J. Howard, J. Chem. Phys. 81 (1984) 4458.
39. L.G.S. Shum, S.W. Benson, Int. J. Chem. Kinet. 15 (1983) 323.
40. S.P. Heneghan, S.W. Benson, Int. J. Chem. Kinet. 15 (1983) 815.
41. S.P. Heneghan, S.W. Benson, Int. J. Chem. Kinet. 15 (1983) 1311.
42. L.G.S. Shum, S.W. Benson, J. Phys. Chem. 87 (1983) 3479.
43. E.R. Fisher, P.B. Armentrout, J. Phys. Chem. 94 (1990) 4396.
44. J.L. Holmes, F.P. Lossing, P.M. Mayer, J. Am. Chem. Soc. 113 (1991) 9723.
45. E.P. Clifford, P.G. Wenthold, R. Garayev, W.C. Lineberger, S. Kato, C.H. DePuy, V.M. Bierbaum, G.B. Ellison, J. Phys. Chem. A, in press; see also J.M. Oakes L.B. Harding, G.B. Ellison, J. Chem. Phys. 83 (1985) 5400.
46. E.P. Clifford, P.G. Wenthold, R. Garayev, W.C. Lineberger, S. Kato, C.H. DePuy, V.M. Bierbaum, G.B. Ellison, J. Phys. Chem. A, in press; see also J.M. Oakes L.B. Harding, G.B. Ellison, J. Chem. Phys. 83 (1985) 5400.
47. V.M. Bierbaum, R.J. Schmitt, C.H. DePuy, R.D. Mead, P.A. Schultz, W.C. Lineberger, J. Am. Chem. Soc. 103 (1981) 6262.
48. M. Sana, G. Leroy, D. Peeters, E. Younang, J. Mol. Struct. (Theochem) 36 (1987) 325.
49. S.P. Walch, C.M. Rohlfing, C.F. Melius, C.W. Bauschlicher Jr., J. Chem. Phys. 88 (1988) 6273.
50. S.P. Walch, R.J. Duchovic, J. Chem. Phys. 94 (1991) 7068.
51. J.S. Francisco, Y. Zhao, Mol. Phys. 72 (1991) 1207.
52. E. Sicilia, N. Russo, Mol. Phys. 76 (1992) 1025.
53. J. Espinosa-García, Mol. Phys. 79 (1993) 445.
54. C.W. Bauschlicher Jr., H. Partridge, Chem. Phys. Lett. 208 (1993) 241.
55. S.P. Karkach, personal communication (1998).
56. K. Osafune, K. Kimura, Chem. Phys. Lett. 25 (1974) 47.
57. R.S. Brown, Can. J. Chem. 53 (1975) 3439.
58. F.S. Ashmore, A.R. Burgess, J. Chem. Soc., Faraday Trans. 2 73 (1977) 1247.
59. S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, W.G. Mallard, J. Phys. Chem. Ref. Data 17 (Suppl. 1) (1988).
60. S.G. Lias, Ionization energy evaluation, in: W.A. Mallard, P.J. Linstrom (Eds.), NIST Stand. Ref. Database No. 69, NIST, Gaithersburg, 1997.
61. L.P. Lindeman, J.C. Guffy, J. Chem. Phys. 29 (1958) 247.
62. S.N. Foner, R.L. Hudson, J. Chem. Phys. 36 (1962) 2676.
63. J.M. Dyke, N.B.H. Jonathan, A. Morris, M.J. Winter, Mol. Phys. 44 (1981) 1059.
64. See, for example, B. Ruscic, J. Berkowitz, Phys. Chem. Lett. 50 (1983) 675; B. Ruscic, J.P. Greene, J. Berkowitz, J. Phys. B: At. Mol. Phys. 17 (1984) L79; J. Berkowitz, S.T. Gibson, J.P. Greene, O.M. Neskovic, B. Ruscic, Croatica Chem. Acta. 59 (1986) 513.
65. See, for example, B. Ruscic, J. Berkowitz, Phys. Chem. Lett. 50 (1983) 675; B. Ruscic, J.P. Greene, J. Berkowitz, J. Phys. B: At. Mol. Phys. 17 (1984) L79; J. Berkowitz, S.T. Gibson, J.P. Greene, O.M. Neskovic, B. Ruscic, Croatica Chem. Acta. 59 (1986) 513.
66. See, for example, B. Ruscic, J. Berkowitz, Phys. Chem. Lett. 50 (1983) 675; B. Ruscic, J.P. Greene, J. Berkowitz, J. Phys. B: At. Mol. Phys. 17 (1984) L79; J. Berkowitz, S.T. Gibson, J.P. Greene, O.M. Neskovic, B. Ruscic, Croatica Chem. Acta. 59 (1986) 513.
67. J.-Y. Roncin, F. Launay, Atlas of the vacuum ultraviolet emission spectrum of molecular hydrogen, J. Phys. Chem. Ref. Data, Monograph 4 (1994).
68. R.L. Kelly, Atomic and ionic spectrum lines below 2000 Å: hydrogen through krypton, J. Phys. Chem. Ref. Data 16 (Suppl. 1) (1987).
69. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Rev. E.3, Gaussian, Inc., Pittsburgh, PA, 1995.
70. L.A. Curtiss, K. Ragavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
71. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
72. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
73. G.J. Vazquez, R.J. Buenker, S.G. Peyerimhoff, Mol. Phys. 59 (1986) 291.
74. See, for example, G. Pelz, K.M.T. Yamada, G. Winnewisser, J. Mol. Spectrosc. 159 (1993) 507, and references therein.
75. See, for example, K. Takeshita and P.K. Mukherjee, Chem. Phys. Letters 160 (1989) 193, and references therein.
76. M.E. Jacox, Vibrational and electronic energy levels of polyatomic transient molecules, J. Phys. Chem. Ref. Data, Monogr. 3 (1994).
77. R.H. Page, R.J. Larkin, Y.R. Yhen, Y.T. Lee, J. Chem. Phys. 88 (1988) 2249 see also J.E. Reutt, L.S. Wang, Y.T. Lee, D.A. Shirley, J. Chem. Phys. 85 (1986) 6928.
78. R.H. Page, R.J. Larkin, Y.R. Yhen, Y.T. Lee, J. Chem. Phys. 88 (1988) 2249 see also J.E. Reutt, L.S. Wang, Y.T. Lee, D.A. Shirley, J. Chem. Phys. 85 (1986) 6928.
79. R.T. Wiedmann, R.G. Tonkyn, M.G. White, K. Wang, V. McKoy, J. Chem. Phys. 97 (1992) 768.
80. P.C. Haarhoff, Mol. Phys. 7 (1963) 101.
81. See, for example, G.N. Lewis, M. Randall, Thermodynamics, 2nd ed., McGraw Hill, New York, 1961.
82. B. Ruscic, unpublished results (1998).
83. R.G. Tonkyn, J.W. Winniczek, M.G. White, Chem. Phys. Lett. 164 (1989) 137.
84. C.E. More, Ionization potentials and ionization limits derived from the analysis of optical spectra, NBS Stand. Ref. Database No. 34, Natl. Bur. Stand., Gaithersburg, 1970.
85. S.G. Lias, J.F. Liebman, R.D. Levin, Evaluated gas phase basicities and proton affinities of molecules, heats of formation of protonated molecules, J. Phys. Chem. Ref. Data 13 (1984) 695.
86. E.P. Hunter, S.G. Lias, Proton affinity evaluation, in: W.A. Mallard, P.J. Linstrom (Eds.), NIST Stand. Ref. Database No. 69, NIST, Gaithersburg, 1997.