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Time-Dependent Quantum Dynamics of Dissociation for CH4 on an Ni(100) Surface |
| BAI Li-Hua1;ZHANG Jie1;ZHANG Qing-Gang2;XU Zhi-Zhan1 |
| 1Laboratory for High Intensity Optics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
2Department of Physics, Shandong Normal University, Jinan 250014
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| Cite this article: |
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BAI Li-Hua, ZHANG Jie, ZHANG Qing-Gang et al 2004 Chin. Phys. Lett. 21 648-651 |
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Abstract The semirigid vibrating rotor target (SVRT) model proposed by Zhang [J. Chem. Phys. 111 (1999) 3929] is applied to study the dynamics of dissociative adsorption for CH4 on a flat and static Ni(100) surface. The molecule CH4 is treated as a semirigid vibrating rotor CH3-H, and the London-Eyring-Polanyi-Sato potential energy surface is utilized. The numerical calculation for the reaction system is carried out by using the time-dependent wave packet approach, and the propagation of wave packets is obtained by the split-operator method. The results demonstrate many important properties of the CH4 molecule dissociation process on the metal Ni. The dissociation probability is a strongly increasing function of the incident kinetic energy, and is enhanced significantly when the molecule CH4 is excited, which denotes the clear vibration-excitation effect, as observed in the molecular beam studies of Holmblad et al. [J. Chem. Phys. 102 (1995) 8255] The isotopic effect is also studied for molecules CH4 and CD4 at the ground rovibrational states.
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| Keywords:
31.15.Qg
34.50.Dy
82.65.Yh
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Published: 01 April 2004
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