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Classical and quantum-mechanical modeling of the stimulated desorption of ammonia from Cu(111)

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Hasselbrink,  Eckart
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Wolf,  Martin
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Citation

Hasselbrink, E., Wolf, M., Holloway, S., & Saalfrank, P. (1996). Classical and quantum-mechanical modeling of the stimulated desorption of ammonia from Cu(111). Surface Science, 363(1-3), 179-184. doi:10.1016/0039-6028(96)00132-X.


Cite as: https://hdl.handle.net/21.11116/0000-0009-AFD0-7
Abstract
Results from quasi-classical and quantum-mechanical calculations for the UV-laser induced photodesorption of NH3 and ND3 from Cu(111) are presented and compared. A two-dimensional, two-electronic state model is employed to describe the dynamics of this desorption system, in which the out-of-plane bending mode has been identified as playing an important role. Quantum-mechanical calculations employ the wave-packet method to solve the time-dependent Schrödinger equation. The coupling between the two relevant electronic states is treated by assuming a residence time in the excited state, and by a posteriori incoherently averaging the observables over this residence time, assuming an electronic lifetime for the excited state. Quasi-classical calculations employ a surface hopping model in which the residence time in the excited state is stochastically sampled. Isotope effects, translational and vibrational (v2) state distributions are compared in the context of recent experiments.