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  • 1
    Monograph available for loan
    Monograph available for loan
    Organic geo- and cosmochemistry : with 14 tables (1987)
    Berlin [u.a.] : Springer
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    Call number: G 8967
    In: Topics in current chemistry
    Type of Medium: Monograph available for loan
    Pages: 178 S. : Ill.
    ISBN: 3540170103
    Series Statement: Topics in current chemistry 139
    Language: English
    Location: Upper compact magazine
    Branch Library: GFZ Library
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  • 2
    Electronic Resource
    Electronic Resource
    Calculations on the rate of the ion–molecule reaction between NH+3 and H2 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 7842-7849 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rate coefficient for the ion–molecule reaction NH+3 +H2→NH+4+H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50–100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH+3+H2+He→NH+4+H+He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460119
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio determination of mode coupling in HSSH: The torsional splitting in the first excited S–S stretching state (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 5905-5909 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A mechanism for the enhanced splitting detected in the millimeter-wave rotational spectra of the first excited S–S stretching state of HSSH (disulfane) has been studied. The mechanism, which involves a potential coupling between the first excited S–S stretching state and excited torsional states, has been investigated in part by the use of ab initio theory. Based on an ab initio potential surface, coupling matrix elements have been calculated, and the amount of splitting has then been estimated by second-order perturbation theory. The result, while not in quantitative agreement with the measured splitting, lends plausibility to the assumed mechanism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457459
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  • 4
    Electronic Resource
    Electronic Resource
    A model for competitive binary and ternary ion–molecule reactions (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 4017-4021 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A mechanism by which competitive binary and ternary ion–molecule reactions can occur is proposed. Calculations are undertaken for the specific system CH+3 +NH3+He which has been studied in the laboratory by Smith and Adams, and the potential surface of which has been studied theoretically by Nobes and Radom. It is shown that a potential energy barrier in the exit channel prevents the rapid dissociation of collision complexes with large amounts of angular momentum and thereby allows collisional stabilization of the complexes. The calculated ternary reaction rate coefficient is in good agreement with the experimental value but a plot of the effective two-body rate coefficient of the ternary channel vs helium density does not quite show the observed saturation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448842
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  • 5
    Electronic Resource
    Electronic Resource
    Laboratory measurement of the P(2,1) submillimeter transition frequency of H3O+ (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 1428-1429 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The P(2,1) transition frequency of the rotation-inversion spectrum of the molecular ion H3O+ has been measured in the laboratory to be 307 192.41 (5) MHz. Measurement to this frequency should enable radioastronomers to search for H3O+ in interstellar clouds that are warm enough to excite this transition in emission.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449411
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  • 6
    Electronic Resource
    Electronic Resource
    Mixed quantum-classical calculations on the nonthermal desorption of physisorbed CO (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2593-2603 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A combined quantum-classical approach has been used to study the nonthermal desorption of CO from a variety of model surfaces to which it is weakly adsorbed. Three degrees of freedom associated with the CO adsorbate (bond stretching, physisorption, libration) are treated quantum mechanically, while classical mechanics is applied to the lattice degrees of freedom, which have been included using the generalized Langevin approximation. Two sets of equations for the quantum and classical subsystems (coupled via the Ehrenfest theorem) are solved self-consistently using the discrete variable representation method for the propagation of the quantum wave function. Nonthermal amounts of energy have been put into both the CO stretching and physisorption-librational modes at time t=0. We find that for initial values of the stretching quantum number nr=0–4, desorption does not take place at all within 22.5 ps unless there is also significant librational excitation. The role of the surface is also explored; we find that the probability of desorption is a nonmonotonic function of the Debye frequency of the solid in the range 28–5000 cm−1, and is larger for "nonrigid'' lattices with low Debye frequencies. Two different mechanisms for desorption (due to lattice effects and due to symmetry properties of the wave function) have been found and analyzed in detail. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468690
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  • 7
    Electronic Resource
    Electronic Resource
    Classical dynamics of adsorbate–surface systems: Application to nonthermal desorption (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 9205-9214 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The classical trajectory approach has been used to study the nonthermal desorption of CO from a variety of model surfaces to which it is weakly adsorbed. In addition to three degrees of freedom for the CO adsorbate (bond stretching, physisorption, libration), a significant number of lattice degrees of freedom have been included using the generalized Langevin approximation. Nonthermal amounts of energy have been put into both the CO stretching and librational modes at t=0. We find that for initial values of the stretching quantum number vstr=0–10, desorption does not take place at all within 12.5 ps unless there is also significant librational excitation. The detailed mechanism by which librational energy causes desorption is discussed. The role of the surface is also explored; we find that the probability of desorption is a nonmonotonic function of the Debye frequency of the solid in the range 28–915 cm−1, and is larger for lattices with either "high'' or "low'' Debye frequencies than for lattices with "intermediate'' Debye frequencies. This result is partially explained in terms of resonances between low frequency libration and physisorption modes and high frequency phonon modes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466675
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  • 8
    Electronic Resource
    Electronic Resource
    Classical studies of shock wave-induced desorption for model adsorbates (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 10868-10873 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The classical trajectory approach has been used to study the shock wave-induced desorption of a model triatomic linear adsorbate from a variety of model surfaces to which it is weakly adsorbed. The branching fraction among intact adsorbate desorption, fragmentation, and desorption with fragmentation has been analyzed as a function of shock wave energy, Debye frequency of the lattice, and the frequency and dissociation energy of the weak terminal interadsorbate bond. In general, fragmentation (with or without desorption) was observed to dominate over intact desorption. The results are explained partially in terms of resonances between low frequency adsorbate modes and the Debye frequency of the lattice. In addition, no evidence was found for a bottleneck in intact desorption which would allow the desorbing molecule to remain internally cold. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472898
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  • 9
    Electronic Resource
    Electronic Resource
    Calculations of the low temperature pressure broadening of HCO+ rotational spectral lines by H2 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3956-3961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations on the pressure broadening by H2 of HCO+ rotational spectral lines have been performed in the temperature range 11–300 K. Recent low temperature measurements of the pressure broadening of the J=3–2 line at 11–30 K are reproduced to within 10–20% by the results of a capture theory. The results of Anderson theory in this temperature range, on the other hand, are low by a factor of up to ≈3 compared with experiment. A hybrid method is proposed, which converges to the capture theory at low temperatures and the Anderson theory at high temperatures. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471251
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  • 10
    Electronic Resource
    Electronic Resource
    Effect of coupling between frustrated translation and libration on the nonthermal desorption of physisorbed CO: Three-dimensional quantum calculations (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 6330-6337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Three-dimensional time-dependent quantum calculations have been used to study the nonthermal desorption of CO physisorbed on a rigid NaCl(100) surface. The three strongly coupled degrees of freedom are CO physisorption, libration, and translation along the surface. The wave packet is expanded in a discrete variable representation basis and is propagated in time using the Chebyshev expansion algorithm. Nonthermal amounts of energy have been put into both the CO librational and translational modes at t=0, while the physisorption mode was placed in the ground state. The probability of desorption and the corresponding unimolecular rate coefficients have been computed for a variety of initial states with different translational and librational quantum numbers. The results are compared with our previous work, where molecular translation was not considered. We find that the inclusion of the latter degree of freedom significantly lowers the librational desorption threshold, though some librational energy still needs to be present at t=0 for desorption to take place. The inclusion of molecular translation also causes the appearance of desorption from previously "dark'' odd librational states and significantly accelerates desorption from "bright'' even librational states. We have also observed the translational "saturation'' effect at fixed values of the librational quantum number; namely, the desorption probability becomes insensitive to further increase in translational excitation starting with the translational quantum number=3. Librational motion has been shown to play a mediating role in energy transfer between the translational and physisorption modes. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471294
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