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  • 1
    Electronic Resource
    Electronic Resource
    Electric field gradient effects on the spectroscopy of adsorbed molecules (1981)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 85 (1981), S. 621-623 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j150606a002
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  • 2
    Electronic Resource
    Electronic Resource
    Additions and Corrections: Electric Field Gradient Effects on the Spectroscopy of Adsorbed Molecules. (1981)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 85 (1981), S. 1772-1772 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j150612a602
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  • 3
    Electronic Resource
    Electronic Resource
    Translation-to-vibrational excitation in the dissociative adsorption of D2 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 734-736 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work we have studied the dissociation dynamics of deuterium on two potential energy surfaces. In each case, there is significant translational-to-vibrational coupling that results in molecules that emerge vibrationally excited. In each case, the translational energy dependence of the onset of inelastic scattering is similar. The surfaces also result in dissociative adsorption but the thresholds in this case are well separated. The particular topological differences between the two surfaces that result in these findings are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463574
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  • 4
    Electronic Resource
    Electronic Resource
    Resonance-mediated dissociative adsorption of hydrogen (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 9145-9156 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Selective adsorption has been examined theoretically using time-dependent quantum-mechanical methods. In the simple case of a potential with no open channel to dissociation, we find that the description in terms of bound states of the laterally averaged potential holds, and perturbation theory gives adequate results for the lifetimes of the states. A more complicated situation, in which dissociation and resonance interact strongly, is beyond the reach of perturbation theory. Nevertheless, the resonances still exist at energies determined by kinematics. They decay more rapidly than before into both the dissociation and scattering channels. The most striking feature of the results is that the dissociation probability, as well as the diffraction intensities, exhibits a Fano profile around the resonance. Thus resonance diminished dissociation can be seen. We examine the possible inclusion of inelastic effects in our calculations, and the direct comparison with experiment this would allow.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459204
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  • 5
    Electronic Resource
    Electronic Resource
    Angular and vibrational effects in the sticking and scattering of H2 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5182-5192 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The results of quantum mechanical simulations of H2 dissociation on metal surfaces are presented using an extension of the familiar two-dimensional "elbow'' potential. By including corrugation parallel to the surface, it has been possible to examine the effects on the angular and energy distributions of dissociative adsorption and scattering. Additionally, trends obtained by moving the activation barrier from entrance to exit channel have been studied. To effect a closer analogy with experiment, seeding of the incident beam has been simulated by Boltzmann weighting dissociation probabilities. It is particularly important to include the experimental spread of the incident translational energy in calculations. It is found that for hydrogen dissociation on Cu and Fe, dissociative adsorption results can only be reconciled with a late barrier, while for Ni and Pd it appears to be early. For the scattered fraction, the late barrier gives rise to a significant enhancement in the diffraction of vibrationally excited molecules. This is explained in terms of the corrugation of the vibrationally adiabatic potential energy surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463817
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  • 6
    Electronic Resource
    Electronic Resource
    The loss of memory in the trapping of Ar/Pt(111) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 806-807 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460299
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  • 7
    Electronic Resource
    Electronic Resource
    The influence of potential energy surface topologies on the dissociation of H2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2859-2870 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work we present a theoretical study of the dissociative adsorption of hydrogen molecules from a series of model potential energy surfaces. The aim is to discover those particular topological features in the potential surface which are responsible for determining the vibrational state-to-state cross sections in both the dissociated and the scattered flux. The potential energy surface is two-dimensional, and is chosen to be deliberately simple; a combination of Morse potentials and a Gaussian barrier. A quantum wave packet is chosen to represent the molecule and the dynamics are solved by a spectral grid method. Results show that the location of the barrier influences the scattering cross sections markedly. Early barriers result in vibrationally excited adsorbed species while late barriers produce translationally hot atoms. The individual state distributions resulting from the two model potentials are quite different. In addition, results are given for a potential where the activation barrier is deep in the exit channel. For this case, results show that molecules can trap near the barrier for significant times without invoking substrate degrees of freedom. This is explained in terms of trapping in dynamic wells. Finally, we assess the effect on dissociation probability following vibrational excitation of the hydrogen molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458871
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  • 8
    Electronic Resource
    Electronic Resource
    A theoretical study of the dissociation of H2/Cu (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7209-7219 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present calculations for the dissociative adsorption of hydrogen molecules on a Cu surface as a function of initial translational energy and vibrational quantum state. Classical, semiclassical, and fully quantum calculations are performed and the results compared. The potential energy surface was based upon a total energy calculation for H2 on a small Cu cluster and has been previously employed in dynamical simulations. Our results show that for low primary beam energies, dissociation occurs primarily via tunneling through the activation barrier in the vibrational coordinate. Populating the initial vibrational states is shown to enhance reactivity, but not simply by a total energy shift. By changing the hydrogen isotope it is shown that tunneling effects can persist up to quite high molecular masses. This occurs because the activation barrier lies in the vibrational coordinate, where the reduced mass of the molecule determines the dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457288
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  • 9
    Electronic Resource
    Electronic Resource
    Orientation and energy dependence of NO scattering from Pt(111) (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 8301-8311 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A classical molecular dynamics study is applied to simulate the scattering of NO from Pt(111) in the energy range of 0.3–1 eV. The solid consists of a large number of crystal atoms that interact via an anharmonic nearest-neighbor potential. The NO–Pt(111) interaction potential is constructed as a pairwise additive potential with a well depth of 1 eV for the N end of the molecule towards the surface and purely repulsive for the O end. The in-plane scattering results obtained with this model potential are compared with recent experiments for NO–Pt(111). The angular intensity distributions, the final translational energy, as well as the rotational energy distributions with the corresponding alignment are in qualitative agreement with those experimental results. A detailed examination of the collision dynamics shows that multiple collisions with the surface results predominantly in superspecular scattering. The rotational angular momentum of the scattered molecules exhibits a preference for cartwheeling alignment and the rotational energy distributions for specular and normal exit angles can be described with a Boltzmann distribution, whereas for grazing exit angles they are distinctly non-Boltzmann. The latter structure results from a cutoff in the rotational excitation by the attraction of the well. The high rotational excitation clearly originates from molecules that initially are oriented with the O end towards the surface, whereas for the low rotational excitation this orientation preference disappears. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471582
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  • 10
    Electronic Resource
    Electronic Resource
    A theoretical study of the vibrational excitation of NO/Ag(111) (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6281-6288 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a model study of the vibrational excitation of NO molecules scattering from a Ag(111) surface using time-dependent wave packet methods. The molecule–surface interaction is described by a two-dimensional potential energy surface in the vibrational and center-of-mass coordinates. Surface motion is modeled by a single atomic oscillator. This model reproduces the experimentally observed increase in the vibrational excitation as a function of both increasing initial translational energy of the molecule and surface temperature. The surface temperature only enters via the Boltzmann weighting of initial surface vibrational states. We simplify the simulation to a two-dimensional surface–mass model, where the gas–surface interaction is analogous to a classical "cube'' model. It is shown that the relative velocity of the incoming molecule, with respect to the surface, causes the observed dependence of the vibrational excitation on surface temperature. The savings in computational time achieved with this model allows a study of the effect of the potential topology and surface mass on the temperature dependence of the vibrational excitation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468382
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