Table of Contents Author Guidelines Submit a Manuscript
The Scientific World Journal
Volume 2014, Article ID 912391, 8 pages
http://dx.doi.org/10.1155/2014/912391
Research Article

Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Chemistry Department, University of Zanjan, Zanjan 45371-38791, Iran

Received 17 August 2013; Accepted 11 October 2013; Published 23 January 2014

Academic Editors: D. Dondi and B. Fernandez

Copyright © 2014 Ashraf Khademzadeh et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. G. N. Lewis, “The magnetism of oxygen and the molecule O4,” Journal of the American Chemical Society, vol. 46, no. 9, pp. 2027–2032, 1924. View at Google Scholar · View at Scopus
  2. A. J. C. Varandas and J. L. Llanio-Trujillo, “On triplet tetraoxygen: ab initio study along minimum energy path and global modelling,” Chemical Physics Letters, vol. 356, no. 5-6, pp. 585–594, 2002. View at Publisher · View at Google Scholar · View at Scopus
  3. O. Prasad, L. Sinha, N. Misra et al., “Study of electrostatic potential surface and molecular orbitals of O4 nano cluster by first principles,” Scholars Research Library, vol. 1, no. 2, pp. 79–85, 2009. View at Google Scholar · View at Scopus
  4. C. A. Long and G. E. Ewing, “Spectroscopic investigation of van der waals molecules. I. The infrared and visible spectra of (O2)2,” The Journal of Chemical Physics, vol. 58, pp. 4824–4834, 1973. View at Google Scholar · View at Scopus
  5. D. S. Peterka, “Unraveling the mysteries of metastable O4,” Journal of Chemical Physics, vol. 110, no. 13, pp. 6095–6098, 1999. View at Google Scholar · View at Scopus
  6. K. M. Dunn, G. E. Scuseria, and H. F. Schaefer III, “The infrared spectrum of cyclotetraoxygen, O4: a theoretical investigation employing the single and double excitation coupled cluster method,” The Journal of Chemical Physics, vol. 92, no. 10, pp. 6077–6080, 1990. View at Google Scholar · View at Scopus
  7. R. Hernández-Lamoneda and A. Ramírez-Solís, “Reactivity and electronic states of O4 along minimum energy paths,” Journal of Chemical Physics, vol. 113, no. 10, pp. 4139–4145, 2000. View at Google Scholar
  8. D. Pillay, Y. Wang, and G. S. Hwang, “Prediction of tetraoxygen formation on rutile TiO2(110),” Journal of the American Chemical Society, vol. 128, no. 43, pp. 14000–14001, 2006. View at Publisher · View at Google Scholar · View at Scopus
  9. E. T. Seidl and H. F. Schaefer III, “Is there a transition state for the unimolecular dissociation of cyclotetraoxygen (O4)?” The Journal of Chemical Physics, vol. 96, no. 2, pp. 1176–1182, 1992. View at Google Scholar · View at Scopus
  10. V. Aquilanti, D. Ascenzi, M. Bartolomei et al., “Molecular beam scattering of aligned oxygen molecules. The nature of the bond in the O2—O2 dimer,” Journal of the American Chemical Society, vol. 121, no. 46, pp. 10794–10802, 1999. View at Publisher · View at Google Scholar · View at Scopus
  11. S. J. Arnold, E. A. Ogryzlo, and H. Witzke, “Some new emission bands of molecular oxygen,” The Journal of Chemical Physics, vol. 40, no. 6, pp. 1769–1770, 1964. View at Google Scholar · View at Scopus
  12. H. Helm and C. W. Walter, “Observation of electronically excited states of tetraoxygen,” The Journal of Chemical Physics, vol. 98, no. 7, pp. 5444–5449, 1993. View at Google Scholar · View at Scopus
  13. F. Cacace, G. de Petris, and A. Troiani, “Experimental detection of tetraoxygen,” Angewandte Chemie International Edition, vol. 40, pp. 4062–4065, 2001. View at Google Scholar
  14. H. M. Bevsek, M. Ahmed, D. S. Peterka, F. C. Sailes, and A. G. Suits, “Direct detection and spectroscopy of O4,” Faraday Discussions, vol. 108, pp. 131–138, 1997. View at Google Scholar · View at Scopus
  15. V. Adamantides, D. Neisius, and G. Verhaegen, “Ab initio study of the O4 molecule,” Chemical Physics, vol. 48, no. 2, pp. 215–220, 1980. View at Google Scholar · View at Scopus
  16. I. Røeggen and E. W. Nilssen, “Prediction of a metastable D3h form of tetra oxygen,” Chemical Physics Letters, vol. 157, no. 5, pp. 409–414, 1989. View at Google Scholar · View at Scopus
  17. F. A. Gorelli, L. Ulivi, M. Santoro, and R. Bini, “The ε phase of solid oxygen: evidence of an O4 molecule lattice,” Physical Review Letters, vol. 83, no. 20, pp. 4093–4096, 1999. View at Google Scholar · View at Scopus
  18. L. F. Lundegaard, G. Weck, M. I. McMahon, S. Desgreniers, and P. Loubeyre, “Observation of an O8 molecular lattice in the ε phase of solid oxygen,” Nature, vol. 443, no. 7108, pp. 201–204, 2006. View at Publisher · View at Google Scholar · View at Scopus
  19. M. Hotokka and P. Pyykkö, “An ab initio study of bonding trends in the series BO33-, CO32-, NO3- and O4(D3h),” Chemical Physics Letters, vol. 157, no. 5, pp. 415–418, 1989. View at Google Scholar · View at Scopus
  20. A. H. Jubert and E. L. Varetti, “On the possible existence of the O4 molecule with D3h symmetry,” Anales de Química, vol. 82, pp. 227–230, 1986 (Spanish). View at Google Scholar
  21. H. R. Pruppacher and J. D. Klett, Microphysics of Clouds and Precipitation, Reidel, Boston, Mass, USA, 1980.
  22. M. W. Wong, Y. Steudel, and R. Steudel, “Structures and vibrational spectra of the sulfur-rich oxides SnO (n = 4–9): the importance of π*-π* interactions,” Chemistry A, vol. 13, no. 2, pp. 502–514, 2007. View at Publisher · View at Google Scholar · View at Scopus
  23. A. Jacob and C. A. Winkler, “Kinetics of the reactions of oxygen atoms and nitrogen atoms with sulphur trioxide,” Journal of the Chemical Society, Faraday Transactions, vol. 68, pp. 2077–2082, 1972. View at Publisher · View at Google Scholar · View at Scopus
  24. M. L. McKee, “Computational studies on SO4 and S2O3,” Journal of the American Chemical Society, vol. 115, no. 20, pp. 9136–9142, 1993. View at Google Scholar · View at Scopus
  25. L. Schriver, D. Carrere, A. Schriver, and K. Jaeger, “Matrix-isolation photolysis of SO2, O3 and H2O: evidence for the H2O:SO3 complex,” Chemical Physics Letters, vol. 181, no. 6, pp. 505–511, 1991. View at Google Scholar · View at Scopus
  26. R. Kugel and H. Taube, “Infrared spectrum and structure of matrix-isolated sulfur tetroxide,” Journal of Physical Chemistry, vol. 79, no. 20, pp. 2130–2135, 1975. View at Google Scholar · View at Scopus
  27. L. S. Levitt, “A new mechanism for persulphate oxidations,” Canadian Journal of Chemistry, vol. 31, no. 10, pp. 915–922, 1953. View at Google Scholar
  28. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Pople JA Gaussian 03, Revision B.03, Gaussian, Pittsburgh, Pa, USA, 2003.
  29. A. D. Becke, “A new mixing of hartree-fock and local density-functional theories,” The Journal of Chemical Physics, vol. 98, no. 2, pp. 1372–1377, 1993. View at Google Scholar · View at Scopus
  30. G. E. Scuseria and H. F. Schaefer III, “Is Coupled Cluster Singles and Doubles (CCSD) more computationally intensive than Quadratic Configuration Interaction (QCISD)?” The Journal of Chemical Physics, vol. 90, no. 7, pp. 3700–3703, 1989. View at Google Scholar · View at Scopus
  31. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, “An efficient reformulation of the closed-shell Coupled Cluster Single and Double Excitation (CCSD) equations,” The Journal of Chemical Physics, vol. 89, no. 12, pp. 7382–7387, 1988. View at Google Scholar · View at Scopus
  32. C. Gonzalez and H. B. Schlegel, “Reaction path following in mass-weighted internal coordinates,” Journal of Physical Chemistry, vol. 94, no. 14, pp. 5523–5527, 1990. View at Google Scholar · View at Scopus
  33. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, UK, 1989.
  34. F. Biegler-Konig and J. Schoenbohm, AIM2000, Buro fur Innovative Software, Bielefeld, Germany, 2nd edition, 2002.
  35. R. D. Johnson III and NIST, Eds., “Computational chemistry comparison and benchmark database,” NIST Standard Reference Database, Number 69, April, 2013, http://cccbdb.nist.gov/.
  36. P. W. Atkins, Physical Chemistry, Oxford University Press, Oxford, UK, 2001.