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  • 1
    Electronic Resource
    Electronic Resource
    Accurate three-dimensional quantum scattering studies of long-lived resonances for the reaction He+H+2→HeH++H (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8085-8097 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The adiabatically adjusting principal-axis hyperspherical (APH) formulation of Pack and Parker for quantum reactive scattering in three dimensions (3D) is used to obtain converged results for the reaction of helium with H+2 (v=1–4) for total angular momentum J=0. The ab initio potential energy surface computed by McLaughlin and Thompson and fitted by Joseph and Sathyamurthy is utilized for the HeH+2 interaction potential. The predicted energy dependence of the accurate 3D state-to-state reaction probabilities show clear evidence for quantum resonances. These resonances are even more numerous than those reported earlier for reduced dimensionality studies of this reaction. The calculated time delays for several of these resonances are found to be over 1 ps. Bending corrected rotating linear model (BCRLM) studies of this same reaction are also reported. These results provide useful insight in sorting out the nature and contribution of the resonances found in the 3D studies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459339
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  • 2
    Electronic Resource
    Electronic Resource
    Direct calculation of collisional properties that require energy derivatives of the S matrix: Results for the reaction He+H+2(r harp over l)HeH++H (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2516-2522 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Darakjian–Hayes direct method for determining quantum lifetimes for three atoms scattering in three physical dimensions is used to determine accurate state-to-state time delays for the reaction of helium with H+2 for total angular momentum J=0. These results are compared with the time delays obtained by numerical differentiation of the S-matrix elements generated using the APH (adiabatically adjusting principal-axis hyperspherical) formulation of Pack and Parker. The direct method was found to be accurate and efficient for calculating the energy derivatives of the S matrix. The calculated eigenvalues of Smith's collision lifetime matrix (eigen lifetimes) for this reaction predict numerous long-lived metastable states, many with lifetimes over 0.5 ps. The extent of the coupling of metastable states to specific scattering states provides an indication of the nature and magnitude of the time delays associated with particular state-to-state scattering processes. The direct method for calculating the energy derivatives of the S matrix is also found to be accurate and efficient for determining the energy derivative of the cumulative reaction probability.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460956
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum: Direct calculation of collisional properties that require energy derivatives of the S matrix: Results for the reaction He+H+2=HeH++H [J. Chem. Phys. 95, 2516 (1991)] (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 9203-9203 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468508
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  • 4
    Electronic Resource
    Electronic Resource
    Assignment of peaks in photodetachment spectra using predicted densities of reactive states: Application to H2F− and D2F− (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 4881-4889 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate cumulative reaction probabilities and densities of reactive states have been obtained for the reactions F+H2→H+HF and F+D2→D+DF using the hyperspherical (APH) coordinate scattering method developed by Pack and Parker. Results for scattering energies ranging from threshold to 0.7 eV above threshold have been obtained using two different potential energy surfaces that have been proposed for this system. The predicted peaks in the densities of reactive states are due to the presence of scattering resonances. The characteristic steps in the cumulative reaction probabilities are used to identify the resonance peaks due to quantized dynamical bottlenecks. The trapped-state or Feshbach-type resonances are identified by narrow oscillations in the density of reactive states. The positions of these resonance peaks in the density of reactive states are in good agreement with the peaks in the Franck–Condon factors for the photodetachment of H2F− and D2F−. Significant changes in resonance types are found for the T5a and 5SEC potential energy surfaces for H2F. While the assignment of resonance peaks presented is in reasonable agreement with the assignments suggested by Hahn and Taylor based on their classical mechanical analysis, there are some differences that will require further study.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463842
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