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Application of the Lie algebraic approach to diffractionally and rotationally inelastic molecule–surface scattering
Author(s) -
Guan Daren,
Yi Xizhang,
Ding Shiliang,
Yang Benhui
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:5<981::aid-qua7>3.0.co;2-s
Subject(s) - scattering , inelastic scattering , hamiltonian (control theory) , diatomic molecule , surface (topology) , algebraic number , physics , molecule , scattering theory , chemistry , quantum mechanics , mathematics , mathematical analysis , geometry , mathematical optimization
The Lie algebraic approach of Alhassid and Levine [Phys. Rev. A 18 , 89 (1978)] is applied to the molecule–surface scattering. Specially, the diffractionally and rotationally inelastic scattering of a diatomic molecule from a solid surface is dealt with. Within the framework of the close‐coupling method, we construct a Hamiltonian for the scattering system and use it to generate a dynamical algebra h 6 . By solving equations of motion for the group parameters, the scattering wave functions near the surface are obtained. Computed transition probabilities of diffractively and rotationally inelastic scattering of H 2 from LiF(001) surface with the use of Lie algebraic method are seen to agree well with the coupled‐channel calculations. The Lie algebraic method thus appears to have a wide range of validity for describing the dynamics of gas–surface scattering. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 981–989, 1997