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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5356-5357 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: During quantum reactive scattering calculations for the title reaction a pronounced resonance structure became apparent in the energy dependence of state−to−state differentialscattering calculations. This resonance structure is explained.(AIP)
    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 90 (1989), S. 7610-7610 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The fluorine + hydrogen reaction is studied quantum mechanically. The total reaction probability seems to be in good agreement with Yu et al. (ref. 1). Some of the calculations are repeated and found to agree well with other groups.(AIP)
    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 92 (1990), S. 324-331 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new approach for solving the time-dependent wave function in quantum scattering problem is presented. The conventional wave packet method, which directly solves the time-dependent Schrödinger equation, normally requires a large number of grid points since the Schrödinger picture wave function both travels and spreads in time. Also, since the Schrödinger picture wave function oscillates in time with frequency ω=E/(h-dash-bar), a very small time increment is required to integrate the Schrödinger equation, especially for high energy collisions. The new method presented in this paper transforms the Schrödinger picture wave function into the interaction picture and carries out the integration in it. The new approach is superior to conventional one in that (1) a smaller numerical grid is required due to the localized nature of the interaction picture wave function, since it is not a traveling wave and does not spread appreciably in coordinate space, and thus behaves like a bound state wave function. (2) The interaction picture wave function varies slowly with time and is essentially independent of energy, permitting the use of a large time increment in the numerical integration. Because of these two features in this new approach, we are able to integrate the time dependent wave function once and obtain an accurate S matrix over a wide range of energy efficiently.
    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 88 (1988), S. 4549-4550 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new approach for carrying out quantum scattering calculations for the fluorine and hydrogen reaction is reported. The method is based on Miller's formulation of reactive scattering ( ref.1 ), and uses the S−matrix version of the Kohn variational principle (ref.2).(AIP)
    Type of Medium: Electronic Resource
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  • 5
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown how the S-matrix version of the Kohn variational method for quantum scattering can be readily adapted to compute matrix elements involving the scattering wave function and also matrix elements of the scattering Green's function. The former of these quantities is what is involved in computing photodissociation cross sections, photodetachment intensities from a bound negative ion to a neutral scattering state, or the intensity of any Franck–Condon transition from a bound state to a scattering state. The latter quantity (i.e., a matrix element of the scattering Green's function between two bound states) gives the resonance Raman cross section for the case that the intermediate state in the Raman process is a scattering state. Once the basic S-matrix Kohn scattering calculation has been performed, it is shown that little additional effort is required to determine these quantities. Application of this methodology is made to determine the electron energy distribution for photodetachment of H2F− to F+H2, HF+H. Resonance structure in the J=0 reaction probabilities is seen to appear in the electron energy distribution.
    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 88 (1988), S. 6233-6239 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The S-matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations. The approach is especially useful for the nonlocal (i.e., exchange) interactions that arise in chemically reactive scattering (and also in electron–atom/molecule scattering). The particular version developed in this paper has a more general structure than an earlier one by Miller and Jansen op de Haar [J. Chem. Phys. 86, 6213 (1987)], and applications to an elastic scattering problem, and also to three-dimensional H+H2 reactive scattering, show that it is also more useful in practice.
    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 87 (1987), S. 1892-1894 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report converged quantum mechanical reaction probabilities for O+H2(v=0,1)→OH+H for zero total angular momentum as obtained by an L2 expansion of the reactive amplitude density. These provide a benchmark for testing approximate dynamical theories, and this is illustrated by comparisons to centrifugal sudden distorted wave and least-action calculations and vibrationally adiabatic threshold energies.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 1528-1547 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A comprehensive survey of the quantum scattering methodology that results from applying the S-matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller [J. Chem. Phys. 50, 407 (1969)] is presented. Results of calculations using this approach are reported for the reaction D+H2 →HD+H. The 3-d calculations include total angular momentum values from J=0 up to 31 in order to obtain converged integral and differential cross sections over a wide range of energy (0.4–1.35 eV total energy). Results are given for reaction probabilities for individual values of J, integral and differential cross sections for a number of energies, and state-to-state rate constants (i.e., a Boltzmann average over translational energy), and comparisons are made to a variety of different experimental results. A particularly interesting qualitative feature which is observed in the calculations is that the energy dependence of the differential cross section in the backward direction (θ=180°) shows a resonance structure (due to a short-lived DH2 collision complex) which is very similar to that in the J=0 reaction probability. This resonance structure does not appear in the energy dependence of the integral cross section, being averaged out by the sum over J.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2492-2512 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7013-7017 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The semirigid vibrating rotor target (SVRT) model is applied to study the branching reaction H+HOD→H2+OD, HD+OH on the Schatz–Elgersma potential energy surface. Using the SVRT model, the time-dependent wave packet calculation is carried out in four-mathematical dimensions with the two additional internal coordinates fixed at/near transition state geometries. The reaction probabilities for producing two product branches are calculated from two separate dynamics calculations. Comparison with results from the six-dimensional dynamics calculation shows that the SVRT reaction probabilities and cross sections for both branching products are accurate within a wide range of collision energy. This shows that the SVRT model is capable of giving quantitatively accurate dynamics information for polyatomic reactions. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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