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Exploration for electronic transitions and photodissociation mechanism of hydrogen iodide

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Abstract

The electronic transitions and excited-state fragmentation of hydrogen iodide have been studied within the A-band continuum. The extinction intensity for the excitations from the ground to the low-lying electronic states are derived by performing the wave packet simulations of nuclear dynamics in this study. The quantum yields of the spin-excited I*\({(^{2}P_{1/2})}\) product at the different photon energies are determined as well. The results suggest that the possibility of intersystem crossing can be neglected. Employing the time-dependent density functional theory (TDDFT), the four highest occupied and the two lowest unoccupied orbitals of hydrogen iodide have been analyzed, and the transition to the \({A^{1}\Pi_{1}}\) state is found to be most probable in the first absorption band.

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References

  1. Hall G.E., Houston P.L.: Annu. Rev. Phys. Chem. 40, 375 (1989)

    Article  CAS  Google Scholar 

  2. Dietz H., Engel V.: Chem. Phys. Lett. 255, 258 (1996)

    Article  CAS  Google Scholar 

  3. Child M.S., Bernstein R.B.: J. Chem. Phys. 59, 5916 (1973)

    Article  CAS  Google Scholar 

  4. Gador N., Karlsson H.O., Hansson T.: Phys. Rev. A 70, 033418 (2004)

    Article  Google Scholar 

  5. Bracker A.S., Wouters E.R., Suits A.G., Vasyutinskii O.S.: J. Chem. Phys. 110, 6749 (1999)

    Article  CAS  Google Scholar 

  6. Alexander A.J., Kim Z.H., Kandel S.A., Zare R.N., Rakitzis T.P., Asano Y., Yabushita S.: J. Chem. Phys. 113, 9022 (2000)

    Article  CAS  Google Scholar 

  7. Bass M.J., Brouard M., Clark A.P., Vallance C., Martinez-Haya B.: Phys. Chem. Chem. Phys. 5, 856 (2003)

    Article  CAS  Google Scholar 

  8. Rakitzis T.P., Kitsopoulos T.N.: J. Chem. Phys. 116, 9228 (2002)

    Article  CAS  Google Scholar 

  9. Ashfold M.N.R., Baggott J.E.: Molecular Photodissociation Dynamics. Royal Society of Chemistry, London (1987)

    Google Scholar 

  10. Simons J.P.: J. Phys. Chem. 88, 1287 (1987)

    Article  Google Scholar 

  11. Molina M.J., Rowland F.S.: Nature 249, 810 (1974)

    Article  CAS  Google Scholar 

  12. Molina M.J., Rowland F.S.: J. Phys. Chem. 79, 667 (1975)

    Article  CAS  Google Scholar 

  13. Clear R.D., Riley S.J., Wilson K.R.: J. Chem. Phys. 63, 1340 (1975)

    Article  CAS  Google Scholar 

  14. Schmiedl R., Dugan H., Meier W., Welge K.H.: Z. Phys. A 304, 137 (1982)

    Article  CAS  Google Scholar 

  15. Regan P.M., Ascenzi D., Clementi C., Ashfold M.N.R., Orr-Ewing A.J.: Chem. Phys. Lett. 315, 187 (1999)

    Article  CAS  Google Scholar 

  16. Levy I., Shapiro M.: J. Chem. Phys. 89, 2900 (1988)

    Article  CAS  Google Scholar 

  17. van Veen G.N.A., Mohamed K.A., Baller T., de VriesA.E.: Chem. Phys. 80, 113 (1983)

    Article  Google Scholar 

  18. Inn E.C.Y.: J. Atmos. Sci. 32, 2375 (1975)

    Article  CAS  Google Scholar 

  19. Langford S.R., Regan P.M., Orr-Ewing A.J., Ashfold M.N.R.: Chem. Phys. 231, 245 (1998)

    Article  CAS  Google Scholar 

  20. Manzhos S., Loock H.P., Bakker B.L.G., Parker D.H.: J. Chem. Phys. 117, 9347 (2002)

    Article  CAS  Google Scholar 

  21. Andersson K., Fulscher M.P., Lindh R., Malmqvist P.-Å., Olsen J., Sadlej A.J., Widmark P.-O.: MOLCAS, version 5.4. University of Lund, Lund, Sweden (2000)

    Google Scholar 

  22. Barandiaran Z., Sijo L.: Can. J. Chem. 70, 409 (1992)

    Article  CAS  Google Scholar 

  23. LeRoy R.J., Kraemer G.T., Manzhos S.: J. Chem. Phys. 117, 9353 (2002)

    Article  CAS  Google Scholar 

  24. Huber K.P., Herzberg G.: Molecular Spectra and Molecular Structure, vol. 4. Van Nostrand Reinhold, Princeton (1979)

    Google Scholar 

  25. Marston C.C., Balint-Kurti G.G.: J. Chem. Phys. 91, 3571 (1989)

    Article  CAS  Google Scholar 

  26. Ogilvie J.F.: Trans. Faraday Soc. 67, 2205 (1971)

    Article  CAS  Google Scholar 

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  1. College of Science, Huazhong Agricultural University, Wuhan, 430070, People’s Republic of China

    Dongfang Zhang

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  1. Dongfang Zhang
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Zhang, D. Exploration for electronic transitions and photodissociation mechanism of hydrogen iodide. J Math Chem 46, 576–585 (2009). https://doi.org/10.1007/s10910-008-9483-3

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  • DOI: https://doi.org/10.1007/s10910-008-9483-3

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