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  • 1
    Electronic Resource
    Electronic Resource
    Statistical mechanics of rotationally inelastic molecule–surface scattering in the dynamical Lie algebraic method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4424-4432 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamical Lie algebraic method is used for the description of statistical mechanics of rotationally inelastic molecule–surface scattering. A main advantage of this method is that it can not only give the expression for evolution operator in terms of the group parameters, but also provide the expression for the density operator for a given system. The group parameters may then be determined by solving a set of coupled nonlinear differential equations. Thus, the expressions of the statistical average values of the translational-to-rotational energy transfer, the interaction potential, and their dependence on the main dynamic variables for the system are derived in terms of the density operator formalism in statistical mechanics. The method is applied to the scattering of NO molecules from a static, flat Ag(111) surface to illustrate its general procedure. The results demonstrate that the dynamical Lie algebraic method can be useful for describing statistical dynamics of gas–surface scattering. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1285928
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    An application of the dynamical Lie algebraic method to energy transfer of the collinear scattering system AB+CD (1999)
    Springer
    Journal of mathematical chemistry 26 (1999), S. 221-232 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The dynamical Lie algebraic method has been applied to treat the V–V and T–V energy transfers in the collinear scattering system AB+CD. The expression for the vibrational transition probability, which contains the main dynamical parameters, is given analytically. By using this expression we probe into the V–V resonance and T–V resonance phenomena appearing in the process of energy transfer. We find that the transition probability of V–V resonance is in good agreement with that obtained using the resonant exchange hypothesis. Then the reliability of the resonant exchange hypothesis is confirmed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1019146230655
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Total and partial decay widths in vibrational predissociation of the HeI2 van der Waals complex for lower initial vibrational excitations (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Application of the Lie algebraic approach to diffractionally and rotationally inelastic molecule-surface scattering (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 981-989 
    Details
    ISSN: 0020-7608
    Keywords: Lie algebraic method ; diffractionally and rotationally scattering ; inelastic molecule-surface scattering ; transition probabilities ; scattering of H2 from LiF(001) surface ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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 h6. 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 H2 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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Lie algebraic approach to the collinear collisions between two diatomic molecules (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 159-165 
    Details
    ISSN: 0020-7608
    Keywords: Dynamic Lie algebraic method ; inelastic collision between two diatomic molecules ; vibrational transition probabilities ; vibrational energy transfer ; selection rules for the transitions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present the quantum mechanical studies on the vibrational energy transfer in the inelastic collinear collision between two diatomic molecules using a dynamic Lie algebraic method of Alhassid and Levine [Phys. Rev. A 18, 89 (1978)] within the semiclassical approximations. A dynamical algebra h15 is formed and used for calculating the transition probabilities and the expectation values of the interaction potential. Under the first-order approximation of the group parameters, the selection rules for the transitions among the vibrational levels have been obtained.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 159-165, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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