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Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics

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Quantum Systems in Chemistry and Physics. Trends in Methods and Applications

Part of the book series: Topics in Molecular Organization and Engineering ((MOOE,volume 16))

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Abstract

A method is proposed for selecting initial conditions in order to study the classical dynamics of vibrational predissociation of van der Waals (vdW) clusters. The method starts from the quantum initial state of the system, which is used to sample and weight the initial positions of the different modes. The initial values of the associated momenta are calculated in such a way that they correspond with the total energy and angular momentum of the system initial state, at which the classical trajectory simulation is to be carried out. An application to the case of Cl2—He2 is presented and discussed.

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References

  1. M. J. Rosker, M. Dantus, and A. H. Zewail: J. Chem. Phys. 89, 6113 (1988).

    Article  CAS  Google Scholar 

  2. R. M. Bowman, M. Dantus, and A. H. Zewail: Chem. Phys. Lett. 156, 131 (1989).

    Article  CAS  Google Scholar 

  3. A. H. Zewail: J. Chem. Soc. Faraday Trans. 2 85, 1221 (1989).

    CAS  Google Scholar 

  4. H. L. Fragnito, J.-Y. Bigot, P. C. Becker, and C. V. Shank: Chem. Phys. Lett. 160, 101 (1989).

    Article  CAS  Google Scholar 

  5. N. F. Scherer, C. Sipes, R. B. Bernstein, and A. H. Zewail: J. Chem. Phys. 92, 5239 (1990).

    Article  CAS  Google Scholar 

  6. N. F. Scherer, A. J. Ruggiero, M. Du, and G. R. Fleming: J. Chem. Phys. 93, 856 (1990).

    Article  CAS  Google Scholar 

  7. D. M. Willberg, M. Gutmann, J. J. Breen, and A. H. Zewail: J. Chem. Phys. 96, 198 (1992).

    Article  CAS  Google Scholar 

  8. M. Gutmann, D. M. Willberg, and A. H. Zewail: ibid. 97, 8037 (1992).

    CAS  Google Scholar 

  9. idem., ibid. 97, 8048 (1992).

    Google Scholar 

  10. Y. Chen, L. Hunziker, P. Ludöwise, and M. Morgen: J. Chem. Phys. 97, 2149 (1992).

    Article  CAS  Google Scholar 

  11. S. L. Nikolaisen, H. E. Cartland, and C. Wittig: J. Chem. Phys. 96, 4378 (1992).

    Article  Google Scholar 

  12. S. I. Ionov, G. A. Brucker, C. Jaques, L. Valachovic, and C. Wittig: ibid. 97, 9486 (1992).

    CAS  Google Scholar 

  13. Y. Yan, R. M. Whitnell, K. R. Wilson, and A. H. Zewail: Chem. Phys. Lett. 193, 402 (1992).

    Article  CAS  Google Scholar 

  14. E. D. Potter, Q. Liu, and A. H. Zewail: Chem.. Phys. Lett. 200, 605 (1992).

    Article  CAS  Google Scholar 

  15. T. Baumert, J. L. Herek, and A. H. Zewail: J. Chem. Phys. 99, 4430 (1993).

    Article  CAS  Google Scholar 

  16. S. I. Ionov, G. A. Brucker, C. Jaques, Y. Chen, and C. Wittig: J. Chem. Phys. 99,3420 (1993).

    CAS  Google Scholar 

  17. S. I. Ionov, G. A. Brucker, C. Jaques, L. Valachovic, and C. Wittig: ibid. 99,6553 (1993).

    CAS  Google Scholar 

  18. R. Zadoyan, Z. Li, P. Ashjian, C. C. Martens, and V. A. Apkarian: Chem. Phys. Lett. 218, 504 (1994).

    Article  CAS  Google Scholar 

  19. D. H. Levy: Adv. Chem. Phys. 47, 323 (1981).

    Article  CAS  Google Scholar 

  20. K. C. Janda: Adv. Chem. Phys. 60, 201 (1985), and references therein.

    Article  CAS  Google Scholar 

  21. A. Weber (ed.): Structure and Dynamics of Weakly Bound Molecular Complexes, NATO ASI Series C: Mathematical and Physical Sciences, Vol. 212, Reidel, Dordrecht (1987).

    Google Scholar 

  22. N. Halberstadt and K. C. Janda (eds.): Dynamics ofPolyatomic van der Waals Complexes, NATO ASI Series B: Physics, Vol. 227, Plenum Press, New York (1990).

    Google Scholar 

  23. W. Sharfin, K. E. Johnson, L. Warton, and D. H. Levy: J. Chem. Phys. 71, 1292 (1979).

    Article  CAS  Google Scholar 

  24. J. E. Kenny, K. E. Johnson, W. Sharfin, and D. H. Levy: J. Chem. Phys. 72, 1109 (1980).

    Article  CAS  Google Scholar 

  25. B. A. Swartz, D. E. Brinza, C. M. Western, and K. C. Janda: J. Phys. Chem. 88, 6272 (1984).

    Article  CAS  Google Scholar 

  26. J. C. Drobits and M. I. Lester: J. Chem. Phys. 86, 1662 (1987).

    Article  CAS  Google Scholar 

  27. S. R. Hair, J. I. Cline, C. R. Bieler, and K. C. Janda: J. Chem. Phys. 90, 2935 (1989).

    Article  CAS  Google Scholar 

  28. W. D. Sands, C. R. Bieler, and K. C. Janda: J. Chem. Phys. 95, 729 (1991).

    Article  CAS  Google Scholar 

  29. L. Beneventi, P. Casavecchia, G. G. Volpi, C. R. Bieler, and K. C. Janda: J. Chem. Phys. 98, 178 (1993).

    Article  CAS  Google Scholar 

  30. D. G. Jahn, S. G. Clement, and K. C. Janda: J. Chem. Phys. 101, 283 (1994).

    Article  CAS  Google Scholar 

  31. S. S. Huang, C. R. Bieler, K. C. Janda, F.-M. Tao, W. Klemperer, P. Casavecchia, G. G Volpi, and N. Halberstadt (to be published).

    Google Scholar 

  32. J. A. Beswick, G. Delgado-Barrio, and J. Jortner: J. Chem. Phys. 70, 3895 (1979).

    Article  CAS  Google Scholar 

  33. J. Campos-Martínez, O. Roncero, S. Miret-Artés, P. Villarreal, and G. Delgado-Barrio: J. Chem. Phys. 91, 155 (1989).

    Article  Google Scholar 

  34. O. Roncero, J. A. Beswick, N. Halberstadt, P. Villarreal, and G. Delgado-Barrio: J. Chem. Phys. 92, 3348 (1990).

    Article  CAS  Google Scholar 

  35. P. Villarreal, S. Miret-Artés, O. Roncero, S. Sema, J. Campos-Martínez, and G. Delgado-Barrio: J. Chem. Phys. 93, 4016 (1990).

    Article  CAS  Google Scholar 

  36. S. Miret-Artés, G. Delgado-Barrio, O. Atabek, and J. A. Beswick: Chem. Phys. Lett. 98, 554 (1983).

    Article  Google Scholar 

  37. M. Aguado, P. Villarreal, G. Delgado-Barrio, P. Mareca, and J. A. Beswick: Chem. Phys. Lett. 102, 227 (1983).

    Article  CAS  Google Scholar 

  38. O. Atabek, J. A. Beswick, and G. Delgado-Barrio: J. Chem. Phys. 83, 832954 (1985).

    Article  CAS  Google Scholar 

  39. G. Delgado-Barrio, P. Mareca, P. Villarreal, A. M. Cortina, and S. Miret-Artés: J. Chem. Phys. 84, 4268 (1986).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  41. M. D. Feit, J. A. Fleck, Jr., and A. Steiger: J. Comput. Phys. 47, 412 (1982).

    Article  CAS  Google Scholar 

  42. M. D. Feit and J. A. Fleck Jr.: J. Chem. Phys. 78, 301 (1983).

    Article  CAS  Google Scholar 

  43. J. V. Lill, G. A. Parker, and J. C. Light: Chem. Phys. Lett. 89, 483 (1982).

    Article  CAS  Google Scholar 

  44. J. C. Light, I. R. Hamilton, and J. V. Lill: J. Chem. Phys. 82, 1400 (1985).

    Article  CAS  Google Scholar 

  45. R. B. Gerber, R. Korloff, and M. Berman: Comp. Phys. Rep 5, 59 (1986).

    Article  Google Scholar 

  46. S. Das and D. J. Taunor: J. Chem. Phys. 92, 3403 (1990).

    Article  CAS  Google Scholar 

  47. S. K. Gray and C. E. Wozny: J. Chem. Phys. 94, 2817 (1991).

    Article  CAS  Google Scholar 

  48. F. Le Quere and S. K. Gray: J. Chem. Phys 98, 5396 (1993).

    Article  Google Scholar 

  49. O. Roncero, G. Delgado-Barrio, M. I. Hernández, J. Campos-Martínez, and P. Villarreal: Chem. Phys. Lett. 246, 187 (1995).

    Article  CAS  Google Scholar 

  50. G. C. Schatz, V. Buch, M. A. Ratner, and R. B. Gerber: J. Chem. Phys 79, 1808 (1983).

    Article  CAS  Google Scholar 

  51. R. H. Bisseling, R. Kosloff, R. B. Gerber, M. A. Ratner, L. Gibson, and C. Cerjan: J. Chem. Phys. 87, 2760 (1987).

    Article  CAS  Google Scholar 

  52. 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 

  53. D. H. Zhang and J. Z. H. Zhang: J. Chem. Phys. 95, 6449 (1991).

    Article  CAS  Google Scholar 

  54. J. Y. Fang and H. Guo: J. Chem. Phys. 102, 1944 (1995).

    Article  CAS  Google Scholar 

  55. A. García-Vela: J. Chem. Phys. 104, 1047 (1996).

    Article  Google Scholar 

  56. J. Campos-Martínez, M. I. Hernández, O. Roncero, P. Villarreal, and G. Delgado-Barrio: Chem, Phys. Lett. 246, 197 (1995).

    Article  Google Scholar 

  57. A. García-Vela, P. Villarreal, and G. Delgado-Barrio: J. Chem. Phys. 92, 6504 (1990).

    Article  Google Scholar 

  58. A. García-Vela, P. Villarreal, and G. Delgado-Barrio: J. Chem. Phys. 94, 7868 (1991).

    Article  Google Scholar 

  59. J. Rubayo-Soneira, A. García-Vela, G. Delgado-Barrio, and P. Villarreal: Chem. Phys. Lett. 243, 236 (1995).

    Article  CAS  Google Scholar 

  60. A. García-Vela, J. Rubayo-Soneira, G. Delgado-Barrio, and P. Villarreal: J. Chem. Phys. 104, 8405 (1996).

    Google Scholar 

  61. K. P. Huber and G. Herzberg: Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand Reinhold Company, New York (1979).

    Google Scholar 

  62. R. A. Aziz and M. J. Slaman: Chem. Phys. 130, 187 (1989).

    Article  CAS  Google Scholar 

  63. P. Villarreal, O. Roncero, and G. Delgado-Barrio: J. Chem. Phys. 101, 2217 (1994).

    Article  Google Scholar 

  64. G. Delgado-Barrio, A. García-Vela, J. Rubayo-Soneira, J. Campos-Martínez, S. Miret-Artés, O. Roncero, and P. Villarreal: in J. Jortner, R. D. Levine, and B. Pullmann (eds.), Reaction Dynamics in Clusters and Condensed Phases, Kluwer Academic Publishers, the Netherlands, p. 57 (1994).

    Chapter  Google Scholar 

  65. M. A. Suhm and R. O. Watts: Phys. Rep. 204, 293 (1991).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Instituto de Matemáticas y Física Fundamental, C.S.I.C., Serrano 123, 28006, Madrid, Spain

    G. Delgado-Barrio, A. García-Vela, C. García-Rizo, M. I. Hernández & P. Villarreal

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  1. G. Delgado-Barrio
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  2. A. García-Vela
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  3. C. García-Rizo
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  4. M. I. Hernández
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  5. P. Villarreal
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Roy McWeeny Jean Maruani Yves G. Smeyers Stephen Wilson

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© 1997 Springer Science+Business Media Dordrecht

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Delgado-Barrio, G., García-Vela, A., García-Rizo, C., Hernández, M.I., Villarreal, P. (1997). Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics. In: McWeeny, R., Maruani, J., Smeyers, Y.G., Wilson, S. (eds) Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Topics in Molecular Organization and Engineering, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4894-8_12

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  • DOI: https://doi.org/10.1007/978-94-011-4894-8_12

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6052-3

  • Online ISBN: 978-94-011-4894-8

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