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  • 1
    Electronic Resource
    Electronic Resource
    Coupled wave packets study of the dynamics of dissociative ion–molecule charge exchange (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 1020-1032 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A coupled wave packet method is presented which allows us to treat exactly the vibrational and dissociative motions in nonadiabatic atom–molecule collisions, whose relative motion is described by a classical trajectory. It consists of a time propagation of the coupled vibrational wave functions defined over a grid. It is applied to the dissociative charge exchange (DCE) process in atom–molecule collisions. Model cases are investigated that put forward the basic characteristics of the DCE process. Analysis of the time evolution of the wave packets leads to a direct view of the collision dynamics and to an interpretation of the dissociation mechanisms. Striking phenomena are revealed, that were not predictable by the previously existing approximate methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461181
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  • 2
    Electronic Resource
    Electronic Resource
    Reactive collision with excited states in a crossed beam experiment: O(1D)+H2(v)→OH(A 2Σ+)+H (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7340-7348 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: At least for its most probable mechanisms, the reaction O(1D)+H2(X 1∑+g) →OH(A 2∑+)+H(1 2S) entirely takes place, from reagents to products, on electronically excited-state channels. Due to its endoergicity and to probable energy barriers (E*≈2.8 eV) encountered on these channels, the reaction can be produced in a crossed beam experiment only if the hydrogen molecule is excited on high vibrational levels (v≥5 or v≥7, according to the presence or the absence of energy barriers). This is obtained here by low-energy electron bombardment of the H2 molecular beam. The reaction is observed through the spontaneous fluorescence of the product OH. The measured spectrum corresponding to the 0–0 band of the A 2∑+→X 2Π transition is compared to simulated spectra, as obtained with a simple statistical model and with fitted rotational distribution for OH(A 2∑+,v=0): a broad rotational distribution and a strongly nonstatistical effect on the spin doublet populations are observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458219
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  • 3
    Electronic Resource
    Electronic Resource
    Third harmonic generation of extreme ultraviolet radiation in a nitrogen continuous free jet zone of silence (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4141-4148 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interpretation of third harmonic generation, as obtained by crossing and focusing a pulsed laser beam on the axis of a continuous supersonic jet of nitrogen, is discussed and treated quantitatively. The geometry of the laser modes, as well as the inhomogeneity of the free jet zone of silence surrounded by the shock wave structure and the background gas, are taken into account. In this way, the variation of the phase matching factor is calculated in terms of the axial distance from the nozzle to the laser focus. This makes it possible to obtain the free jet characteristics from careful measurements of two-photon resonant, or nonresonant, frequency conversion rates. Thus the variations along the jet axis of the number density and the rotational temperature (decreasing down to 6 K), are obtained in good agreement with theoretical predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460647
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  • 4
    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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  • 5
    Electronic Resource
    Electronic Resource
    Reduced dimensionality wave packet study of the NH3++H2, D2 reaction (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10179-10191 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reaction between NH3+ and D2 (or H2), leading to NH3D++D (or NH4++H) is investigated using a quantum wave packet approach at a collision energy below 2.5 eV. The study is restricted to the collinear geometry preserving C3v symmetry. Three degrees of freedom are explicitly treated: the reactive D–D and N–D distances, and the umbrella angle of NH3. The effects of the initial vibrational excitation of D2 (or H2) and of the umbrella motion of NH3+ are studied. The reaction probability is found to be large and to decrease with internal excitation of the reagents. The state-to-state reaction probabilities for the two isotopic variants differ qualitatively. This is related to the existence of a Fermi resonance in the geometrically constrained NH4+ ion, which does not exist in NH3D+. The umbrella motion is found to play an active role in the reactivity at a collision energy above 1 eV. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481659
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the Ar+H2+(0≤v≤4, j=0)→ArH++H nonadiabatic reaction dynamics (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 9551-9562 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The title reaction is investigated using a semiclassical coupled wave packet method where the hyperspherical radius ρ is treated classically and the other coordinates quantally. Dynamical calculations are performed in a coplanarlike approximation using eight coupled electronic states. State-to-state reaction cross sections are obtained in the energy range 0.3 eV≤Ecoll≤5 eV for five different initial rovibrational states. The internal energy of the ArH+ product is found to be very high, especially at low collision energy. A comprehensive analysis of the reaction mechanisms is presented. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473856
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  • 7
    Electronic Resource
    Electronic Resource
    Quantitative analysis of third harmonic generation of XUV radiation in a cell and a cw free jet of carbon monoxide (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 5246-5256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the theory, the two-photon resonant third-order nonlinear susceptibility of a molecular gas is calculated. The variations of this susceptibility, with the rotational quantum numbers of the resonant states, are given in the case of two singlet states of different symmetries, Σ and Π. In the experiment, third harmonic generation of XUV light (94.5–97.5 nm) is obtained with and without two-photon resonance. The gaseous nonlinear medium is formed by CO as used either in a cell, or in a continuous supersonic free jet zone of silence. The intensity of the third harmonic wave generated is well related to the laser power, phase-matching conditions, two-photon resonances, and rotational temperature, through the nonlinear susceptibility, as described theoretically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452548
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  • 8
    Electronic Resource
    Electronic Resource
    Semi-classical coupled wavepacket study of the dissociative charge exchange He^+ + H"2 -〉 He+H+H^+
    Amsterdam : Elsevier
    Chemical Physics Letters 222 (1994), S. 69-74 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(94)00330-0
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  • 9
    Electronic Resource
    Electronic Resource
    Coupled-wavepacket study of model dissociative charge exchange in collisions between a diatomic ion and a diatomic molecule
    Amsterdam : Elsevier
    Chemical Physics 171 (1993), S. 363-373 
    Details
    ISSN: 0301-0104
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0301-0104(93)80205-N
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  • 10
    Electronic Resource
    Electronic Resource
    Semiclassical coupled wavepacket study of the charge transfer reaction Ar^+ + O"2(X ^3Σ^-"g)-〉Ar+O^+"2 (a ^4Π"u)
    Amsterdam : Elsevier
    Chemical Physics 177 (1993), S. 157-167 
    Details
    ISSN: 0301-0104
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0301-0104(93)80186-D
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