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  • 1990-1994  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7809-7821 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An empirical two-plus-three-body potential, developed by Murrell and co-workers [J. N. Murrell and R. A. Rodriguez-Ruiz, Mol. Phys. 71, 823 (1990)], is applied to the study of fcc aluminum. The parameters in the potential are derived by fitting the experimental phonon-dispersion curves and elastic constants. Calculations, using this potential, on a number of one-, two- and three-dimensional extended systems give results which are in quantitative agreement with recent ab initio calculations [I. J. Robertson, M. C. Payne, and V. Heine, Europhys. Lett. 15, 301 (1991)]. Calculations on small- and medium-sized aluminum clusters give cluster geometries and growth patterns which agree qualitatively with previous ab initio molecular-orbital and density-functional studies.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5831-5840 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A multiconfiguration time-dependent Hartree method is applied to study the photodissociation dynamics of methyl iodide on a MgO surface. The surface is assumed to be rigid and the dissociation is restricted in orientations parallel to the surface normal. Two active mathematical dimensions and two electronic states are included in our model. The dynamics of the fragments (the methyl radical and iodine atom) are complicated by the so-called "chattering effect'' and by nonadiabatic transitions between the two dissociative states of CH3I. It is shown from the comparison with exact calculations that the single configuration time-dependent Hartree approximation fails to give an accurate description of the dynamics. The failure of the Hartree approximation, which is due to the neglect of direct spatial correlations between modes, can be effectively corrected by including a few additional configurations. Our results show that four configurations are sufficient to provide an accurate description of the complex dissociation dynamics of the CH3I/MgO system.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1231-1241 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photodissociation dynamics of HBr adsorbed on a LiF(001) surface are investigated using both exact and time-dependent Hartree (TDH) methods on realistic potential energy surfaces. The dissociation dynamics are restricted in two dimensions and two coupled dissociative states of the adsorbate are included. The wave packets are propagated on numerical grids, and fast Fourier transform (FFT) and discrete variable representation (DVR) are used to calculate the action of the Hamiltonian. In the TDH treatment, each excited electronic state is represented by a single nuclear configuration. Final radial, angular, and momentum distributions of the H fragment are calculated. Comparisons between the exact and TDH results reveal that the agreement between the two is generally reasonable and is better for highly averaged quantities. Results also show that nonadiabatic transition dynamics are correctly reproduced by the TDH approximation. Finally, the calculated results are found consistent with the experimental observations.
    Type of Medium: Electronic Resource
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