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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5864-5870 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel concept of complex quasiprobability Q(x) is proposed for atoms selectively trapped on a static, corrugated surface. The real part of Q(x) is the probability that the position vector of a trapped atom will have a projection x on the nominal surface plane, while Im[Q(x)]/||Q(x)−1|| is a local measure of the strength of the coupling between different diffraction channels, which leads to desorption of the trapped atoms from the surface. A method of calculating Q(x), based on the complex coordinate method, is presented and discussed. Applying this method to a model atom–surface potential which includes one-dimensional steps, it is shown that while the probability to find a trapped atom is enhanced around the top of a step, desorption is most likely to occur from the middle of the terraces.
    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 94 (1991), S. 1636-1642 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Our method for computing specular elastic scattering intensities of atomic beams from a periodically corrugated solid surface, is generalized to include nonspecular diffraction intensities, and is applied to the scattering of a helium beam from the Cu(115) surface for resonance as well as off-resonance incident angles. Using a simple corrugated Morse potential with a one-dimensional corrugation function and reasonable values of its parameters, a remarkable agreement with the experimental resonance line shapes over the entire angular range is obtained for both the specular and a nonspecular diffraction channel. The line shapes are found to be extremely sensitive to the corrugation strength parameter, but quite insensitive to the shape of the surface corrugation.
    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 86 (1987), S. 1048-1054 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The complex rotation method is applied to the calculation of complex poles of the scattering matrix for atoms selectively trapped at a corrugated, static surface. The method is found to be extremely efficient and accurate even for highly corrugated surfaces, for which the use of more conventional methods is known to be in trouble. The method also provides insight into the trapping processes, revealing that for a simple harmonic corrugation there is a critical value of the corrugation amplitude, below which the trapping process is dominated by the coupling between adjacent diffraction channels, while above this critical value the coupling between more distant channels dominates.
    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 93 (1990), S. 3413-3419 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A basis-set time-independent method to calculate tunneling rates in bound systems through a potential barrier is presented. The tunneling decay rates are associated with the imaginary parts of the complex eigenvalues of the Schrödinger equation where the reaction coordinate r' is complex scaled such that, dr = dr'[1/cos θ(r')]exp (iθ(r')), where tan θ(r') = tan θ∞g(r'). The function g(r') fulfills 0 ≤ g(r') ≤ 1 and shows a smooth transition from 0 to 1 near r' = r0 which is the location of the top of the barrier. The value of θ∞ should be larger than a critical value for which a sharp transition from a real eigenvalue spectrum to a complex one is obtained. Illustrative numerical applications to two isomerization reaction models are given.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6330-6333 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The elastic scattering cross section of atomic beams from periodically rough solid surfaces is computed by means of a quantum-mechanical approach, based on the complex coordinate method. The effect of a threshold singularity in the specular scattering of helium beam from Cu(110) is found to yield a step structure in the scattering pattern, which should be observable experimentally. The calculated specular scattering pattern obtained, using a corrugated Morse potential with a simple one-dimensional corrugation function, is in a remarkable agreement with the experimental resonance line shapes of He beams from Cu(115) over the entire range of incident angles.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 27 (1986), S. 2629-2639 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The Titchmarsh–Weyl theory is applied to the Schrödinger equation in the case when the asymptotic form of the solution is not known. It is assumed that the potential belongs to the Weyl's limit-point classification. A rigorous analytical continuation of the Green's function, obtained from the solution regular at the origin and the square integrable Weyl's solution (regular at infinity), to the "unphysical'' Riemann energy sheet is carried out. It is demonstrated how the Green's function can be uniquely constructed from the Titchmarsh–Weyl m-function and its Nevanlinna representation. The behavior of the m-function in the neighborhood of poles is investigated. The m-function is decomposed in a, so called, generalized real part (Reg) and a generalized imaginary part (Img). Reg(m) is found to have a significant argument change upon pole passages. Img(m) is found to be a generalized spectral density. From the generalized spectral density, a spectral resolution of the differential operator and its resolvent is derived. In the expansion contributions are obtained from bound states, resonance states (Gamow states), and the "deformed continuum'' given by the generalized spectral density.The present expansion theorem is applicable to the general partial differential operator via a decomposition into partial waves. The numerical procedure involves all quantum numbers l and m, but for convenience, and with the inverse problem in mind, this study is focused on the case when the rotational quantum number equals zero. The theory is tested numerically and analyzed for an analytic model potential exhibiting a barrier and decreasing exponentially at infinity. The potential is Weyl's limit point at infinity and allows for an analytical continuation into a sector in the complex plane. An attractive feature of the generalized spectral density of the present potential is that the poles close to the real axis seem to exhaust or deflate the above-mentioned density inside the pole string. Outside this string the density rapidly approaches that of a free particle. This information is used to derive an approximate representation of the m-function in terms of poles and residues as well as free-particle background. In order to display the features mentioned above, the present study is accompanied with several plots of analytically continued quantities related to the Green's function.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 73-80 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The R matrix theory in its simplest form is discussed and analyzed in terms of the classical Titchmarsh-Weyl's theory for a singular second order differential equation. It is observed that the R matrix described as an abstract R operator is contained in the framework of Weyls classical extension to an infinite interval of finite Sturm-Liuoville theory. As a result we find that the exterior complex rotation method can be synthesized with the R matrix theory to obtain a method for deriving the S matrix poles out in the complex energy or momentum planes.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 657-665 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An example of an isolated resonance with highly non-Lorentzian line-shape has been found for the gas-surface diffraction system He(21 meV)/Cu(115 ). When the corrugation strength parameter for the surface is very slightly varied, the signature of the narrow resonance structure shifts. © 1992 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 841-845 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the present article we show how the bound states of the Coulomb potential may be associated with resonances that occur when this potential is perturbed by a barrier potential. The main idea is to trace the bound states on successive switching on of the barrier perturbation. It is found that those bound states that are localized inside the barrier are highly sensitive to variation with respect to the barrier height, whereas those that are localized outside are less sensitive. However, there are certain intervals for the barrier height when the role of being “a state localized inside the barrier” is shifted from one bound state to another. The result can be pictured as a “relay race,” where the “deliveries of the baton” are carried out over corresponding avoided crossings. The baton is ultimately handed over to a shape-type resonance state.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Publication Date: 1986-11-01
    Print ISSN: 0022-2488
    Electronic ISSN: 1089-7658
    Topics: Mathematics , Physics
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