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

Hasselbrink, Eckart; Wolf, Martin; Holloway, Stephen; Saalfrank, Peter

doi:10.1016/0039-6028(96)00132-X

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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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引用

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.

引用: https://hdl.handle.net/21.11116/0000-0009-AFD0-7

要旨

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.