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REACTION DYNAMICS OFNin(n =19and 20) WITHD2: DEPENDENCE ON CLUSTER SIZE, TEMPERATURE AND INITIAL ROVIBRATIONAL STATES OF THE MOLECULE

Author

Listed:
  • MUSTAFA BÖYÜKATA

    (Department of Physics, Erciyes University, Yozgat, 66100, Turkey)

  • ZİYA B. GÜVENÇ

    (Department of Electronic and Communication Engineering, Çankaya University, Ankara, 06530, Turkey)

  • SULEYMAN ÖZÇELİK

    (Department of Physics, Gazi University, Ankara, 06500, Turkey)

  • PERİHAN DURMUŞ

    (Department of Physics, Gazi University, Ankara, 06500, Turkey)

  • JULIUS JELLINEK

    (Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA)

Abstract

TheNin(n =19, 20) +D2(v, j)collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below0.1eV.

Suggested Citation

  • Mustafa Böyükata & Zi̇ya B. Güvenç & Suleyman Özçeli̇k & Peri̇han Durmuş & Julius Jellinek, 2005. "REACTION DYNAMICS OFNin(n =19and 20) WITHD2: DEPENDENCE ON CLUSTER SIZE, TEMPERATURE AND INITIAL ROVIBRATIONAL STATES OF THE MOLECULE," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 16(02), pages 295-308.
    • Handle: RePEc:wsi:ijmpcx:v:16:y:2005:i:02:n:s0129183105007108
    DOI: 10.1142/S0129183105007108
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