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  • 1
    Electronic Resource
    Electronic Resource
    Semiclassical wave packet calculations on ion–molecule reactions: Studies on B+(3Pu)+H2 reaction (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2974-2989 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the investigations of nonadiabatic scattering processes (reactive as well charge-transfer) occurring in B++H2 reaction in the gas phase on the triplet electronic surfaces utilizing a mixed quantum-classical approach to scattering of three particle systems in hyperspherical coordinates. The time-dependent Schrödinger equation is solved in diabatic representation using wave packet propagation method on a grid in two quantum dimensions. The potential-energy surfaces have been obtained using the valence-bond diatomics-in-molecule approach. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474655
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  • 2
    Electronic Resource
    Electronic Resource
    The reaction volume Hamiltonian model: Further development and application (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 7242-7251 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reaction volume Hamiltonian model is extended and applied to the OH+H2 reaction. A minimum energy path, which is a function of the hyperspherical coordinates ρ, aitch-theta, and Φ, characterizing the reactive centers, has been calculated for the H spectator atom bound to the oxygen atom. Vibrational coupling coefficients, which occur in the Hamiltonian for this reactive system, have been computed. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474965
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  • 3
    Electronic Resource
    Electronic Resource
    Semiclassical coupled wave packet study of the nonadiabatic collisions Ar+(J)+H2: Zero angular momentum case (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4530-4543 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The title reaction is investigated for total angular momentum I=0 using a semiclassical coupled wave packet method where the Smith–Whitten-type hyperspherical angles θ and cursive-phi are treated quantally, and the hyperspherical radius ρ is treated classically. The wave function is expanded over an electronic basis set which includes 28 states. The diabatic potential energy surfaces are determined by DIMZO calculations. Probabilities for reaction, charge transfer, collision induced dissociation, dissociative charge transfer, and fine structure transitions are obtained in the energy range 0.3 eV≤E≤30 eV. A comprehensive analysis of the reaction mechanisms is presented. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471156
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  • 4
    Electronic Resource
    Electronic Resource
    A wave packet propagation study of inelastic and reactive F+D2 scattering (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2482-2494 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We compute the rotationally resolved differential cross sections for F(2P3/2)+D2(v=0,j) inelastic scattering as well as opacity functions for D2 rotational excitation and the reaction F+D2→D+DF. Two values of the collision energy (89.7 and 187 meV) and two initial D2 rotational states (j=0 and j=1) are probed. Four calculation techniques have been compared: the quasiclassical trajectory approach and the Wigner method on the ground state (12A′) surface, wave packet propagation (with the D2 vibrational degree of freedom treated quantum mechanically) on the 12A′ surface, and wave packet propagation on the two coupled surfaces 12A′ and 22A′. The effect of the nonadiabatic spin–orbit coupling on the nonreactive F+D2 scattering is almost negligible, whereas the reaction cross sections in the two-surface wave packet propagation treatment are considerably smaller than those in the calculations taking into account the ground state surface only. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469670
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrational relaxation in the NO+–He collision system: Implication of the Gislason–Ferguson model (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 6669-6674 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rate constants for vibrational relaxation of NO+ in collisions with He are calculated using the semiclassical (classical path) approach of Billing and the interaction potentials, constructed by us on the base of the model of Gislason and Ferguson. An encouraging agreement of the theoretical results with near thermal selected ion flow drift tube data is achieved. The role of the anisotropy of the interaction potential in the vibrational relaxation process is also investigated. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469140
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  • 6
    Electronic Resource
    Electronic Resource
    Three-dimensional wave packet studies of ozone photodissociation in the Hartley band: Converged autocorrelation functions and absorption spectra (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2968-2977 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report fully converged autocorrelation functions governing the photodissociation of ozone in the Hartley band, by an exact solution of the time-dependent Schrödinger equation. A local-mode representation employing hyperspherical coordinates has been used for describing the dynamics. Two different potential energy surfaces (PESs) have been employed in the present investigation, and the results showed sensitivity to the choice of the PES. Our converged calculation for J=0 on the Sheppard–Walker PES near quantitatively reproduced the characteristic recurrence features in the autocorrelation function obtained by Johnson and Kinsey from the experimental spectrum of Freeman et al. This is in contrast to previously reported three-dimensional calculations which showed a factor of 10 higher recurrence intensities compared to the experimentally derived one. The absorption spectrum, obtained as the Fourier transform of the autocorrelation function, is in excellent agreement with the experimental spectrum and exhibits the unique features seen on top of the experimental spectrum, which has caused considerable theoretical interest over recent years. Calculations on the Yamashita–Morokuma surface showed a factor of 5 higher intensity for the recurrence features, in agreement with existing three-dimensional calculations. The effect of J on the autocorrelation function has also been investigated by carrying out a calculation for J=10 and invoking a planar approximation. The J effect became noticeable only at a later time (t(approximately-greater-than)150 fs) of the dissociation process and its effect on the absorption spectrum was found to be only marginal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467609
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum-classical reaction path study of the reaction O(3P)+O3(1A1)→2O2(X 3Σ−g) (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9482-9494 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The atmospheric reaction O(3P)+O3(1A1)→2O2(X 3Σ−g) is studied using the reaction path approach. In addition to total reaction rate constants and cross sections, product vibrational state-resolved cross sections and rate constants are computed. The product vibrational state distribution shows that one of the product O2 molecules is formed in a higher vibrational state than the other with a broad distribution the tail of which extends beyond v=27. However, no bimodal pattern is seen in the vibrational distribution in contrast to that found for O2 molecules resulting from O3 photodissociation in recent experimental studies. The vibrational excitation of the product O2 molecules is found to be mainly due to the large increase in the coupling element which couples the reaction path motion to the perpendicular vibrational motion. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471691
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  • 8
    Electronic Resource
    Electronic Resource
    Erratum: Integral cross sections and rate constants for the reaction OH+H2→H2O+H: A semiclassical wave packet approach [J. Chem. Phys. 101, 2785 (1994)] (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 1102-1102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469572
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  • 9
    Electronic Resource
    Electronic Resource
    Pressure broadening and cross relaxation of ammonia perturbed by hydrogen and helium: Implications on intermolecular potentials and discussion of rotational effects (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1551-1556 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The study of the absorption line profiles in the infrared region (6–7 μm), by means of a diode laser spectrometer and a FT spectrometer in ammonia diluted in He and H2 at room temperature, allowed us to determine pressure broadening cross section and the intradoublet inelastic rate (due to molecular inversion).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454134
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  • 10
    Electronic Resource
    Electronic Resource
    Semiclassical calculation of cross sections for vibration–rotation energy transfer in HF–HF collisions (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 2593-2603 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Cross sections for HF(10)+HF(00) → HF(v1 j1)+HF(v2 j2) are calculated using a semiclassical method in which the relative translational motion is treated classically, whereas the vibrational and rotational motion of both molecules are quantized. In order to decouple the rotation projection states we introduce the large j approximation in the coupling elements. The results of 98-quantum state calculations at three energies are reported and qualitatively compared with recent laser experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450329
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