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- W2750498786 abstract "Multi-dimensional quantum dynamics of light molecules on surfaces have been studied within the coupled-channel scheme using the concept of local reflection (LORE) and inverse transmission (INTRA) coefficients. The potential energy surfaces (PES) of the molecule-surface interaction are derived from ab initio total-energy calculations. In this work, the dynamics of three different molecule-surface systems have been investigated: The competition between the rotational hindering and an opposite effect due to the extension of the molecular bond length causes a non-monotonous behavior of the rotational alignment and the sticking probability, which are investigated for the H2/D2 interaction with the Pd(100) surface. The open structure of Pd(110) leads to a strongly corrugated and anisotropic PES for H2/Pd(110). This has significant consequences for the interaction dynamics as a function of the angle of incidence and the rotational state. As one of the consequences, rotational heating has been found in desorption which has not been observed before in H2 desorption from metal surfaces. In addition, we obtain high intensities in the off-specular and rotationally inelastic diffraction peaks. Furthermore, the dissociative adsorption of H2 on Rh(111) surface has been investigated. The bump in the sticking probability versus kinetic energy at high incident beam energies which is observed by experiment is reproduced by our calculations." @default.
- W2750498786 created "2017-08-31" @default.
- W2750498786 creator A5050483248 @default.
- W2750498786 date "2004-01-01" @default.
- W2750498786 modified "2023-09-23" @default.
- W2750498786 title "Multi-dimensional quantum dynamics of light molecules on surfaces" @default.
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