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UNDERSTANDING CHEMICAL REACTIONS INVOLVING NON-ADIABATIC TRANSITIONS: PREDISSOCIATION OF THE ELECTRONICALLY EXCITED Li-HF COMPLEX

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Recent Advances in the Theory of Chemical and Physical Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 15))

Abstract

The electronic predissociation from several excited electronic states of LiHF is studied using a time dependent Golden rule treatment, in an adiabatic representation. The potential energy surfaces used are those developed recently [J. Chem. Phys. 119 (2003) 10088] to simulate the experimental spectrum. The nonadiabatic couplings are calculated using highly correlated electronic functions and a finite difference method. It is found that the electronic predissociation process towards the ground electronic state yields to the formation of LiF products, with a large probability, > 90%. Also, the lifetimes associated to the A states are much shorter than for the B state. It is inferred that the electronic predissociation from the B and B’ electronic states should take place through the A electronic state, which acts as a doorway. Such process is explained by important ∑ – Π vibronic couplings appearing between the A, B and B’s.

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References

  1. R. D. Levine and R. B. Bernstein “Molecular Reaction Dynamics and Chemical Reactivity” Oxford University Press (1987).

    Google Scholar 

  2. J.-M. Mestdagh, B. Soep, M.-A. Gaveu and J.-P. Visitcot, Int. Rev. Phys. Chem. 22, 285 (2003).

    Article  Google Scholar 

  3. U. Brinkmann and H. Telle, J.Phys. B 10, 133 (1977).

    Article  CAS  Google Scholar 

  4. M. Hoffmeister, L. Potthast and H.J. Loesch, Chem. Phys. 78, 369 (1983).

    Article  CAS  Google Scholar 

  5. H.H. Dispert, M. W. Geis and P.R. Brooks, J. Chem.Phys. 70, 5317 (1979).

    Article  CAS  Google Scholar 

  6. H. Telle and U. Brinkmann, Mol. Phys. 39, 361 (1980).

    CAS  Google Scholar 

  7. M.G. Prisant, C.T. Rettner and R.N. Zare, J. Chem. Phys 75, 2222 (1981).

    Article  CAS  Google Scholar 

  8. C.T. Rettner and R.N. Zare, J. Chem. Phys. 77, 2416 (1982).

    Article  CAS  Google Scholar 

  9. P.S. Weiss, J.M. Mestdagh, M.H. Covinsky, B.A. Balko and Y.T. Lee, Chem. Phys. 126, 93 (1988).

    Article  CAS  Google Scholar 

  10. R. Düren, U. Lackschewitz and S. Milosevic, Chem. Phys. 126, 81 (1988).

    Article  Google Scholar 

  11. R. Düren, U. Lackschewitz, S. Milosevic and H.J. Waldapfel,J. Chem. Soc., Faraday Trans. 2 85, 1017(1989).

    Google Scholar 

  12. M. de Castro-Vítores, R. Candori, F. Pirani, V. Aquilanti, M. Menendez, M. Garay and A. González-Ureña, Phys. Chem. 100, 7997 (1996).

    Article  Google Scholar 

  13. M. de Castro-Vítores, R. Candori, F. Pirani, V. Aquilanti, M. Garay and A. González-Ureña, J. Phys. Chem.A 102, 9537 (1998).

    Article  Google Scholar 

  14. C. Jouvet, M. Boivineau, M.C. Duval and B. Soep, J. Phys.Chem. 91, 5416 (1987).

    Article  CAS  Google Scholar 

  15. B. Soep, C.J. Whitham, A. Keller and J.P. Visticot, Faraday Discuss. Chem. Soc. 91, 191 (1991).

    Article  CAS  Google Scholar 

  16. B. Soep, S. Abbés, A. Keller and J.P. Visticot,Chem. Phys. 96, 440 (1992).

    Article  CAS  Google Scholar 

  17. A. Keller, R. Lawruszczuk, B. Soep and J.P. Visticot, J. Chem.Phys. 105, 4556 (1996).

    Article  CAS  Google Scholar 

  18. R. Lawruszczuk, M. Elhanine and B. Soep, J. Chem. Phys. 108, 8374 (1998).

    Article  CAS  Google Scholar 

  19. K. Liu, J.C. Polanyi and S. Yang, J. Chem. Phys. 98, 5431 (1993).

    Article  CAS  Google Scholar 

  20. J.C. Polanyi and J-X. Wang, J. Phys. Chem. 99, 13691 (1995).

    Article  CAS  Google Scholar 

  21. X.Y. Chang, R. Ehlich, A.J. Hudson, P. Piecuch and J.C. Polanyi, Faraday Discuss. 108, 411 (1997).

    Article  CAS  Google Scholar 

  22. A.J. Hudson, H.B. Oh, J.C. Polanyi and P. Piecuch, J. Chem. Phys. 113, 9897 (2000).

    Article  CAS  Google Scholar 

  23. A.J. Hudson, F. Y Naumkin, H.B. Oh, J.C. Polanyi and S. Raspopov, Faraday Discuss. 118, 191 (2001).

    Article  CAS  Google Scholar 

  24. S. Skowronek, R. Pereira and A. González-Ureńa, J. Chem. Phys. 107, 1668 (1997).

    Article  CAS  Google Scholar 

  25. S. Skowronek, R. Pereira and A. González-Ureña, J. Phys. Chem. A 101, 7468 (1997).

    Article  CAS  Google Scholar 

  26. S. Skowronek, J.B. Jiménez and A. González-Ureña, Chem. Phys. Lett. 303, 275 (1999).

    Article  CAS  Google Scholar 

  27. V Stert, P. Farmanara, W. Radloff, F. Noack, S. Skowronek, J.B. Jiménez and A. González-Ureña, Phys. Rev. A59, 1727 (1999).

    Google Scholar 

  28. P. Farnamara, V Stert, W. Radloff, S. Skowronek and A. González-Ureña, Chem. Phys. Lett. 304, 127(1999).

    Article  Google Scholar 

  29. G.G. Balint-Kurti and R.N. Yardley, Faraday Discuss. Chem. Soc. 62, 77 (1977).

    Article  CAS  Google Scholar 

  30. M.M.L. Chen and H.F. Schaefer III, J. Chem. Phys. 72, 4376 (1980).

    Article  CAS  Google Scholar 

  31. A.Aguado, M. Paniagua, C. Sanz and O. Roncero, J. Chem. Phys. 119, 10088 (2003).

    Article  CAS  Google Scholar 

  32. P. Villarreal, S. Miret-Artés, O. Roncero, G. Delgado-Barrio, J.A. Beswick, N. Halberstadt and R.D. Coalson, J. Chem. Phys. 94, 4230 (1991).

    Article  CAS  Google Scholar 

  33. D.H. Zhang, J.Z.H. Zhang and Z. Bacić, J. Chem. Phys. 97, 3149 (1992).

    Article  CAS  Google Scholar 

  34. O. Roncero, N. Halberstadt and J.A. Beswick, Chem. Phys. Lett. 226, 82 (1994).

    Article  CAS  Google Scholar 

  35. O. Roncero, N. Halberstadt and J.A. Beswick, J. Chem. Phys. 104, 7554 (1996).

    Article  CAS  Google Scholar 

  36. U. Fano, Phys. Rev. 124, 1866 (1961).

    Article  CAS  Google Scholar 

  37. E.J. Heller, J. Chem. Phys. 68, 2066 (1978).

    Article  CAS  Google Scholar 

  38. E.J. Heller, J. Chem. Phys. 68, 3891 (1978).

    Article  CAS  Google Scholar 

  39. R.N. Zare “Angular Momentum” John Wiley and Sons, Inc. (1988).

    Google Scholar 

  40. M. Paniagua, A. Aguado, M. Lara and O. Roncero, J. Chem. Phys. 111, 6712 (1999).

    Article  CAS  Google Scholar 

  41. H-J. Werner, B. Follmeg and M. H. Alexander, J. Chem. Phys. 89, 3139 (1988).

    Article  CAS  Google Scholar 

  42. MOLPRO is a package of ab initio programs designed by H.-J. Werner and P.J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh W Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schüatz, H. Stoll, T Thorsteinsson, and D. L. Cooper, (version 2002.7).

    Google Scholar 

  43. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).

    Article  CAS  Google Scholar 

  44. A. Aguado, M. Paniagua, M. Lara and O. Roncero, J. Chem. Phys. 107, 10085 (1997).

    Article  CAS  Google Scholar 

  45. M. Lara, A. Aguado, O. Roncero and M. Paniagua, J. Chem. Phys. 109, 9391 (1998).

    Article  CAS  Google Scholar 

  46. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).

    Article  CAS  Google Scholar 

  47. C. Leforestier, R.H. Bisseling, C. Cerjan, M.D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrlein, H.-D. Meyer, N. Lipkin, O. Roncero and R. Kosloff, J. Comp. Phys .94,59(1991).

    Article  Google Scholar 

  48. V A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 103, 2903 (1995).

    Article  CAS  Google Scholar 

  49. W.H. Miller, J. Chem. Phys. 61, 1823 (1974).

    Article  CAS  Google Scholar 

  50. D.H. Zhang and J.Z.H. Zhang, J. Chem. Phys. 101, 3672 (1994).

    Google Scholar 

  51. D. Neuhauser, J. Chem. Phys. 100, 9272 (1994).

    Article  CAS  Google Scholar 

  52. E.M. Goldfield, S.K. Gray and G.C. Schatz, J. Chem. Phys. 102, 8807 (1995).

    Article  CAS  Google Scholar 

  53. A. Aguado, M. Paniagua, M. Lara and O. Roncero, J. Chem. Phys. 106, 1013 (1997).

    Article  CAS  Google Scholar 

  54. G.G. Balint-Kurti, R.N. Dixon and C.C.Marston, J. Chem. Soc. Faraday Trans. 86, 1741 (1990).

    Article  CAS  Google Scholar 

  55. S. K. Gray and G.G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998).

    Article  CAS  Google Scholar 

  56. M. Paniagua, A. Aguado, M. Lara and O. Roncero, J. Chem. Phys. 109, 2971 (1998).

    Article  CAS  Google Scholar 

  57. R. Burcl, P. Piecuch, V, Spirko and O. Bludský, J. Mol. Strut. 591, 151 (2002).

    CAS  Google Scholar 

  58. A. W. Jasper, M. D. Hack, A. Chakraborty, D. G. Truhlar and P. Piecuch, J. Chem. Phys. 115, 7945 (2001).

    Article  CAS  Google Scholar 

  59. A. W. Jasper, M. D. Hack, D. G. Truhlar and P. Piecuch, J. Chem. Phys. 116, 8353 (2002).

    Article  CAS  Google Scholar 

  60. M.S. Topaler, D.G. Truhlar, X.Y. Chang, P. Piecuch and J.C. Polanyi, J. Chem. Phys. 108, 5349, 5378 (1998).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Unidad Asociada UAM-CSIC, Departamento de Qu´mica F´sica, Facultad de Ciencias C–XIV, Universidad Autónoma de Madrid, Madrid, 28049, Spain

    A. AGUADO & M. PANIAGUA

  2. Instituto de Matemáticas y F´sica Fundamental, C.S.I.C., Unidad Asociada UAM-CSIC, Serrano 123, Madrid, 28006, Spain

    CRISTINA SANZ & OCTAVIO RONCERO

Authors
  1. A. AGUADO
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  2. M. PANIAGUA
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  3. CRISTINA SANZ
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  4. OCTAVIO RONCERO
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Editor information

Editors and Affiliations

  1. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    JEAN-PIERRE JULIEN

  2. Laboratoire de Chimie Physique, CNRS and UPMC, Paris, France

    JEAN MARUANI

  3. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    DIDIER MAYOU

  4. Rutherford Appleton Laboratory, Oxfordshire, U.K.

    STEPHEN WILSON

  5. Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

    GERARDO DELGADO-BARRIO

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AGUADO, A., PANIAGUA, M., SANZ, C., RONCERO, O. (2006). UNDERSTANDING CHEMICAL REACTIONS INVOLVING NON-ADIABATIC TRANSITIONS: PREDISSOCIATION OF THE ELECTRONICALLY EXCITED Li-HF COMPLEX. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_19

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