Theoretical Studies of Photodissociation Dynamics in Large Clusters and in Solids

  • R. Alimi
  • A. Brokman
  • R. B. Gerber
Part of the NATO ASI Series book series (ASIC, volume 200)


The photodissociation of diatomic molecules such as CI2 and HI embedded in large clusters and in solid matrices of Ne, Ar and Xe is studied by classical trajectories. The clusters studied are of N≈ 102 to 103 atoms, the initial temperature in the calculations was 0°K. The methods used are: (1) Molecular Dynamics simulations including all particles; (2) A scheme which combines Molecular Dynamics for many particles with a harmonic treatment of atoms far from the reaction site. This study is the first simulation of reaction dynamics in solids. Specific results include: (i) The Cl2[Ne]N clusters lose several Ne atoms within <1 psec following photodissociation, while the corresponding Ar clusters have essentially infinite lifetimes. This is due to a shock wave generated by the photodissociation in the Ne case, while in the Ar cluster the energy rapidly randomizes. The behavior is dominated by mass ratios and potential range parameters; (ii) Recombination is incomplete in Cl2 [Ne]N. The CI atoms produced are trapped at interstitical sites within several Å of the photodissociation site; (iii) Comparison of theory and experiment for HI[Xe]N suggests that in low-energy photodissociation the H exit from the cage is entirely by tunneling.


Impurity Molecule Molecular Reaction Dynamic Photodissociation Dynamics Infinite Lifetime Ground State Potential Energy Curve 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. (1).
    J.T. Hynes in ’Theory of Chemical Reaction Dynamics’, edited by M. Baer (CRC Press, Florida, 1985 ), Vol. 4.Google Scholar
  2. (2).
    See, for instance, M. Berkowitz and R.B. Gerber, Chem. Phys. 37 369 (1979).CrossRefGoogle Scholar
  3. (3).
    V.E. Narrayanaramurti and R.O. Phol, Rev. Mod. Phys. 42. 201 (1970).ADSCrossRefGoogle Scholar
  4. (4).
    V.E. Bondybey, J. Chem. Phys. 65, 5138 (1976).ADSCrossRefGoogle Scholar
  5. (5).
    R.W. Hockney and J.W. Eastwood,’Computer Simulations Using Particles’, ( McGraw-Mile, New York, 1981 ).Google Scholar
  6. (6).
    R. Alimi, A. Brokman and R.B. Gerber, to be published.Google Scholar
  7. (7).
    K. Kinugawa, T. Miyazaki and E. Hase, J. Phys. Chem. 82, 1697 (1978).CrossRefGoogle Scholar

Copyright information

© D. Reidel Publishing Company 1987

Authors and Affiliations

  • R. Alimi
    • 1
  • A. Brokman
    • 2
  • R. B. Gerber
    • 1
  1. 1.Department of Physical ChemistryThe Fritz Haber Research Center for Molecular DynamicsJerusalemIsrael
  2. 2.Department of MaterialsThe Hebrew University of JerusalemJerusalemIsrael

Personalised recommendations