Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Ab initio study of magnetochiral birefringence
The magnetically induced axial birefringence of six closed-shell chiral molecules (methyloxirane, C3H6O, fluoro- and methylcyclopropanone, C3H3OF and C4H6O, carvone, C10H14O, limonene, C10H16, and pro...
Next Article
Ab initio predictions of the spectroscopic parameters of the silicon halomethylidyne (Si[Double Bond]C–X; X=F,Cl,Br) free radicals
Ab initio methods have been used to predict the spectroscopic parameters for the ground ( 2i) and first (Ã 2+) excited states of the unknown silicon halomethylidyne (SiCF, SiCCl, and SiCBr) fre...

Quantum optimal control of unbounded molecular dynamics: Application to NaI predissociation

J. Chem. Phys. 117, 6429 (2002); doi:10.1063/1.1504701

Issue Date: 8 October 2002

You are not logged in to this journal. Log in

Kazuyuki Nakagami, Yukiyoshi Ohtsuki, and Yuichi Fujimura
Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan
In order to achieve optimal control of unbounded molecular dynamics, we develop an algorithm to deal with a spatially delocalized final condition of homogeneous pulse design equations that are derived from a typical optimal control procedure. We introduce a quasiprojector to specify a spatially delocalized physical objective, while we store wave packet components that spread beyond the grid region in memory. The quasiprojector, which can explicitly identify target products in photodissociation and bimolecular reactions, is a weighted sum of projectors, whose weight function is constant outside the grid region. This algorithm, combined with an efficient iteration method, is applied to the control of NaI predissociation with the aim of obtaining a high dissociation probability within one cycle of nuclear vibration. We discuss how the control mechanisms are changed depending on the potential coupling strengths and restriction imposed on the optical interaction region. The effects of molecular orientation on a control pathway are also examined using a two-orientation model with the assumption of a frozen rotational wave packet. ©2002 American Institute of Physics.
History: Received 29 October 2001; accepted 15 July 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/6429/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (134 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 33.80.Gj
    Molecular properties and interactions with photons Photon interactions with molecules Diffuse spectra; predissociation, photodissociation
  • 42.50.-p
    Optics Quantum optics
  • 02.60.-x
    Mathematical methods in physics Numerical approximation and analysis
  • YEAR: 2002

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (36)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. A. P. Peirece, M. A. Dahleh, and H. Rabitz, Phys. Rev. A 37, 4950 (1988).
  2. R. Kosloff, S. A. Rice, P. Gaspard, S. Tersigni, and D. J. Tannor, Chem. Phys. 139, 201 (1989).
  3. S. Shi and H. Rabitz, J. Chem. Phys. 92, 364 (1990).
  4. W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998).
  5. W. Zhu and H. Rabitz, J. Chem. Phys. 109, 385 (1998).
  6. Y. Ohtsuki, W. Zhu, and H. Rabitz, J. Chem. Phys. 110, 9825 (1999).
  7. Y. Ohtsuki, K. Nakagami, Y. Fujimura, W. Zhu, and H. Rabitz, J. Chem. Phys. 114, 8867 (2001).
  8. J. Z. H. Zang, Chem. Phys. Lett. 160, 417 (1989);
    9. J. Chem. Phys. 92, 324 (1990).
  9. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
  10. D. Neuhauser and M. Baer, J. Chem. Phys. 90, 4351 (1989);
    11. 92, 3419 (1990).
  11. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992).
  12. R. Heather and H. Metiu, J. Chem. Phys. 86, 5009 (1987).
  13. The cutout wave packet may be time propagated in another routine, e.g., in momentum space (Ref. 12). However, this is not suitable for our present purpose, since we have to transform the wave packet into the coordinate representation to calculate the final condition.
  14. P. Gross, D. Neuhauser, and H. Rabitz, J. Chem. Phys. 96, 2834 (1992).
  15. J. Somlói, V. A. Kazakov, and D. J. Tannor, Chem. Phys. 172, 85 (1993).
  16. R. de Vivie-Riedle, K. Sundermann, and M. Motzkus, Faraday Discuss. 113, 303 (1999).
  17. K. Hoki, Y. Ohtsuki, H. Kono, and Y. Fujimura, J. Phys. Chem. A 103, 6301 (1999).
  18. K. Hoki, Y. Ohtsuki, H. Kono, Y. Fujimura, and S. Koseki, Bull. Chem. Soc. Jpn. 72, 2665 (1999).
  19. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran (Cambridge University Press, Cambridge, England, 1992).
  20. S. H. Tersigni, P. Gaspard, and S. A. Rice, J. Chem. Phys. 93, 1670 (1990).
  21. W. Jakubetz, E. Kades, and J. Manz, J. Phys. Chem. 97, 12609 (1993).
  22. J. L. Krause, M. Messina, K. R. Wilson, and Y. Yan, J. Phys. Chem. 99, 13736 (1995).
  23. A. Bartana, R. Kosloff, and D. J. Tannor, J. Chem. Phys. 106, 1435 (1997).
  24. J. L. Herek, A. Materny, and A. H. Zewail, Chem. Phys. Lett. 231, 50 (1993).
  25. C. J. Bardeen, J. Che, K. R. Wilson, V. V. Yakovlev, P. Cong, B. Kohler, J. L. Krause, and M. Messina, J. Phys. Chem. A 101, 9587 (1997).
  26. Y. Ohtsuki, Y. Yahata, H. Kono, and Y. Fujimura, Chem. Phys. Lett. 287, 627 (1998).
  27. Y. Ohtsuki, H. Kono, and Y. Fujimura, J. Chem. Phys. 109, 9318 (1998).
  28. V. Engel and H. Metiu, J. Chem. Phys. 90, 6116 (1989).
  29. We assumed a value of µ0 = 3,527 D, which is calculated at the equilibrium nuclear coordinate separation using the ab initio molecular orbital calculation package GAMESS (Ref. 18);
    30. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
  30. H. Tang and S. A. Rice, J. Phys. Chem. A 101, 9587 (1997).
  31. R. R. Jones, Phys. Rev. Lett. 76, 3927 (1996).
  32. T. Brabec and F. Krauz, Rev. Mod. Phys. 72, 545 (2000).
  33. M. Machholm and N. E. Henriksen, J. Chem. Phys. 111, 3051 (1999).
  34. B. Hartke, E. Kolba, J. Manz, and H. H. R. Schor, Ber. Bunsenges. Phys. Chem. 94, 1312 (1990);
    35. E. Kolba and J. Manz, Faraday Discuss. Chem. Soc. 91, 369 (1991).
  35. T. Taneichi, T. Kobayashi, Y. Ohtsuki, and Y. Fujimura, Chem. Phys. Lett. 231, 50 (1994).
  36. A. Abrashkevich, M. Shapiro, and P. Brumer, Chem. Phys. 267, 81 (2001).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics