Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Next Article
The dynamics in polyethyleneoxide–alkali iodide complexes investigated by neutron spin-echo spectroscopy and molecular dynamics simulations
We determined the self part of the intermediate scattering function in liquid polyethyleneoxide (PEO) and PEO–alkali iodide complexes by means of neutron spin-echo spectroscopy and molecular dyna...

A wave-packet calculation of the effect of reactant rotation and alignment on product branching in the O(1D) + HCl-->ClO + H, OH+Cl reactions

J. Chem. Phys. 113, 1 (2000); doi:10.1063/1.481765

Issue Date: 1 July 2000

You are not logged in to this journal. Log in

Martina Bittererova and Joel M. Bowman
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322
We report results of wave-packet calculations of the reaction probabilities for the O(1D) + HCl(v = 0,j,K)-->ClO + H, OH+Cl, reactions, using a recent ab initio potential energy surface [K. A. Peterson, S. Skokov, and J. M. Bowman, J. Chem. Phys. 111, 2445 (1999)]. We find a striking effect of the initial rotation and alignment of HCl on the product branching ratio. ©2000 American Institute of Physics.
History: Received 14 April 2000; accepted 4 May 2000
Permalink: http://link.aip.org/link/?JCPSA6/113/1/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (67 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 82.30.Cf
    Physical chemistry Specific chemical reactions; reaction mechanisms Atom and radical reactions; chain reactions
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 82.20.Kh
    Physical chemistry Chemical kinetics Potential energy surfaces for chemical reactions
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibration–rotation constants
  • YEAR: 2000

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 (24)
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. R. Schinke, J. Chem. Phys. 80, 5510 (1984).
  2. A. Lagana, G. Ochoa de Aspuru, and E. Garcia, J. Phys. Chem. 99, 17139 (1995).
  3. M. L. Hernandez, C. Redondo, A. Laganà, G. Ochoa de Aspuru, M. Rosi, and A. Sgamellotti, J. Chem. Phys. 105, 2710 (1996).
  4. A. Laganà, G. Ochoa de Aspuru, and E. Garcia, J. Chem. Phys. 108, 3886 (1998);
    5. J. M. Alvarino, A. Rodriguez, A. Laganà, and M. L. Hernandez, Chem. Phys. Lett. 313, 299 (1999).
  5. K. M. Christoffel, Y. Kim, S. Skokov, J. M. Bowman, and S. K. Gray, Chem. Phys. Lett. 315, 275 (1999).
  6. T. Martinez, M. L. Hernandez, J. M. Alvarino, A. Laganà, F. J. Aoiz, M. Menendez, and E. Verdasco, Phys. Chem. Chem. Phys. 2, 589 (2000).
  7. K. A. Peterson, S. Skokov, and J. M. Bowman, J. Chem. Phys. 111, 2445 (1999);
    8. S. Skokov, J. M. Bowman, and K. A. Peterson, Chem. Phys. Lett. 312, 494 (1999);
    J. Chem. Phys. 109, 2662 (1998).
  8. J. A. Davidson, C. M. Sadowski, H. I. Schiff, G. E. Streit, C. J. Howard, D. A. Jennings, and A. L. Schmeltekopf, J. Chem. Phys. 64, 57 (1976).
  9. J. A. Davidson, H. I. Schiff, G. E. Streit, J. R. McAfee, A. L. Schmeltekopf, and C. J. Howard, J. Chem. Phys. 67, 5021 (1977).
  10. A. C. Lunz, J. Chem. Phys. 73, 5393 (1980).
  11. P. H. Wine, J. R. Wells, and A. R. Ravishankara, J. Chem. Phys. 84, 1349 (1986).
  12. E. J. Kruus, B. I. Niefer, and J. J. Sloan, J. Chem. Phys. 88, 985 (1988).
  13. C. R. Pack and J. R. Wiesenfeld, Chem. Phys. Lett. 163, 230 (1989).
  14. N. Balucani, L. Beneventi, P. Casavecchia, and G. G. Volpi, Chem. Phys. Lett. 180, 34 (1991).
  15. Y. Matsumi, K. Tonokura, M. Kawasaki, K. Tsuji, and K. Obi, J. Chem. Phys. 98, 8330 (1993).
  16. R. T Pack, J. Chem. Phys. 60, 633 (1974).
  17. P. McGuire and D. J. Kouri, J. Chem. Phys. 60, 2488 (1974).
  18. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998).
  19. G. G. Balint-Kurti, A. I. Gonzales, E. M. Goldfield, and S. K. Gray, Faraday Discuss. 110, 169 (1998).
  20. J. M. Bowman, Chem. Phys. Lett. 217, 36 (1994);
    21. J. Qi and J. M. Bowman, J. Chem. Phys. 107, 9960 (1997), and references therein.
  21. C. W. McCurdy and W. H. Miller, ACS Symposium Series No. 56, edited by P. R. Brooks and E. F. Hayes (ACS, Washington, D.C., 1977), pp. 239–242;
    22. H. Wang, W. H. Thompson, and W. H. Miller, J. Chem. Phys. 107, 7194 (1997).
  22. C. Russell and D. E. Manolopoulos, J. Chem. Phys. 110, 117 (1999).
  23. D. D-Fazio and J. F. Castillo, Phys. Chem. Chem. Phys. 1, 1165 (1999).
  24. A. J. H. M. Meijer and E. M. Goldfield, J. Chem. Phys. 110, 170 (1999).

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