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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Langmuir 2 (1986), S. 594-599 
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Langmuir 5 (1989), S. 1170-1175 
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    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 93 (1990), S. 845-853 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the present theoretical study, inelastic scattering of NO from graphite surfaces is analyzed with a statistical model. The results are in good agreement with previous classical trajectory calculations by Pettersson et al. (1988). Angular distributions and the "rotational cooling'' effect found in experiments published by Frenckel et al. (1982), Segner et al. (1983), and Häger and Walther (1984) are successfully reproduced. The model describes a small part of the graphite surface together with a scattering diatom as a collision complex, which decomposes in a unimolecular fashion. The surface is assumed to be flat, whereby the diatom angular momentum component along the surface normal and the linear momentum parallel to the surface are conserved. Otherwise the diatom translation and rotation are allowed to exchange energy with the surface, which is characterized by a set of harmonic oscillators. The experimentally observed "rotational cooling'' effect is clearly demonstrated to be due to the conservation of the normal component of the angular momentum. The surface oscillator mass and the number of surface oscillators are treated as parameters. The results indicate that on the average one to three surface atoms are directly involved in each molecule-surface collision. "Rotational rainbow''-like distributions are observed at high total energies, even though the simulations are purely statistical with no dynamic effect included.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6963-6971 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The inelastic scattering of NO molecules from graphite surfaces is studied by classical trajectory methods. The experimental results from Frenkel et al. (1982), Segner et al. (1983), and Häger and Walther (1984) are analyzed. A model using a small isolated part of the graphite surface in interaction with the NO molecule gives results in good agreement with experiment. The parameter values in the model are fixed at the values previously found to reproduce the angular distributions well [Nyman and Pettersson (1987)]. For this system, the experimental results give a "rotational cooling'' such that the rotational temperature of the inelastically scattered molecules becomes smaller than the surface temperature. This effect is reproduced accurately by the calculations, giving a rotational temperature of 250 K, independent of the surface temperature above 300 K. The main factor controlling this inelastic rotational cooling is the low initial value of the normal component of the total angular momentum. A "rotational rainbow'' structure is found in the calculations in many cases, primarily at high surface temperatures. The final energy distributions are shown to be mainly statistical by application of a unimolecular decomposition picture, similar to the common RRK type model used for gas phase reactions.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3571-3580 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Statistical distributions of several quantities, such as linear and angular momenta, for a triatomic molecular system similar to an excited H2O molecule were obtained with an efficient microcanonical sampling method, previously described by Severin et al. The distributions were recorded as a function of the total angular momentum. Using this sampling procedure to obtain initial values for classical trajectory calculations and comparing with the trajectory quantities after variable times in the range 0.7 fs to 0.2 ps, it was verified that the sampling method gives exact distributions. This may open a way of reducing computer time in future trajectory calculations of unimolecular reactions, particularly important at low total energies. We also illustrate the breakdown of equipartition of energy between the various degrees of freedom in highly excited complexes. In some cases equipartition is not even valid for potential energy surfaces built solely from harmonic terms.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6163-6175 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The experimental results from Holmlid et al. (1982) for Br2 inelastic scattering from graphite surfaces were used as a reference point for the Monte Carlo classical trajectory calculations presented here. A one-dimensional potential energy model of the scattering system was constructed. No vibrational or rotational degrees of freedom for Br2 were included. The trajectories were generally found to be "long-lived.'' Good agreement with experiments was found for six simulated C atoms moving in phase, in the case of one simulated C layer, and for two to three C atoms in each layer, in the case of two simulated vibrating layers. In these cases one-fourth of the Br2 molecules made large jumps on the surface and all molecules were hit more than once by the vibrating C atoms. The results found are in agreement with the one-phonon transfer model by Holmlid et al. Both models demonstrate agreement with experiments by simulating long interaction times and a more or less "statistical'' energy transfer.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1212-1220 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The molecular beam scattering of a K atom beam off a zirconia surface at 1100 K is studied with four different detection techniques: field ionization, which is sensitive only to field ionizable Rydberg species, in this case, with principal quantum number n〉29; ion collection, which is sensitive only to positive ions; ion multiplier detection, which will give a response for both positive ions and Rydberg species; and finally, surface ionization detection, which will give a signal proportional to the flux of all forms of K, including excited K* species and clusters KN. Combining all these methods, the different scattering processes can be disentangled. A condensation scattering process is observed between a K beam atom and an electronically excited cluster KN* at the surface. This is seen in the angular distributions as several sharp peaks in the angular directions of the center-of-mass motion for the complexes formed. Electronically excited species K* and KN* are formed by thermal excitation due to mechanisms which have recently been investigated in detail for the K–graphite surface interaction. Electronically excited clusters KN* with N at least up to 4 exist at the surface. Specular scattering is observed, which indicates an excitation energy exchange and scattering of a K* atom in a repulsive state interaction with the surface. Backwards ion formation scattering is also observed, due to cluster decomposition. The processes giving scattering of excited species are very sensitive to the external electric-field strength. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 90 (1986), S. 5101-5105 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 1029-1034 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 32 (1993), S. 2500-2505 
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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