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  • 1
    Digitale Medien
    Digitale Medien
    Four-dimensional quantum and two-dimensional classical mechanical study of molecule–surface interactions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3884-3889 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The collision of a hydrogen molecule with a copper surface has been studied using a semiclassical theory. The four molecular coordinates, the distance from the surface, the vibrational coordinate, and the polar angles, are treated quantum mechanically using a grid method. The kinetic energy is evaluated by a fast Fourier transformation (FFT) technique and the wave function propagated by a Lanczos iterative method. Two translational degrees of freedom for motion at the lattice are treated classically, whereas the normal modes of the solid are quantized using a quantum boson approach. The present calculation indicates that rotational state distributions of the scattered molecule and dissociative chemisorption of the diatom on the metal surface are significantly affected by the phonon coupling. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.480536
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  • 2
    Digitale Medien
    Digitale Medien
    Vibrational-rotational energy transfer in H2-H2 collisions. I. Semiclassical decoupling approximation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 2401-2406 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A new semiclassical decoupling procedure for rotational projection states in rovibrationally inelastic atom-diatom and diatom-diatom collisions is developed. Computed vibrational self-relaxation rate constants for para-H2 and ortho-H2 are in good quantitative agreement (within a factor of 1.5, except for the lowest temperatures) with experimental data over the investigated temperature range 50–2000 K. This allows us to hope that also more detailed (nonmeasured) rate constants for rovibrational state-to-state transitions in molecular hydrogen, calculated by our new model, are sufficiently accurate for astrophysical applications. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479517
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  • 3
    Digitale Medien
    Digitale Medien
    The conical intersection effects and adiabatic single-surface approximations on scattering processes: A time-dependent wave packet approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 40-47 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Using a quasi-Jahn-Teller model and an extended version of the approximate Born-Oppenheimer (BO) single surface equations, Baer, Charutz, Kosloff, and Baer [J. Chem. Phys. 105, 9141 (1996)] have performed time-independent scattering calculations to study a direct effect on the symmetry of the nuclear wave function due to conical intersections between BO potential energy surfaces. In this article, we have addressed the same problem using the same model by introducing either a vector potential in the nuclear Hamiltonian or by incorporating a phase factor in the nuclear wave function. The scattering calculations have been carried out by using a time-dependent wave packet approach. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479360
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  • 4
    Digitale Medien
    Digitale Medien
    The Hermite correction method for nonadiabatic transitions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 48-53 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We have performed molecular dynamics simulations on a system where electronic transitions are allowed anywhere in configuration space among any number of coupled states. A classical path theory based on the Hermite correction to the Gaussian wave packet expansion, proposed by Gert D. Billing [J. Chem. Phys. 107, 4286 (1997)] has been used. The calculations are carried out on the same model used by J. C. Tully [J. Chem. Phys. 93, 1061 (1990)] and the transition probabilities agree well with corresponding exact quantum mechanical results. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479252
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  • 5
    Digitale Medien
    Digitale Medien
    Quantum corrections to the classical path equations: Multitrajectory and Hermite corrections (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4286-4294 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The classical path theory can be derived from first principles by assuming a product type wave function and a Gaussian wave packet in those degrees of freedom for which the classical equations of motion is introduced. Here we give ways of correcting the theory so as to obtain the exact solution with enough correction terms. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474804
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  • 6
    Digitale Medien
    Digitale Medien
    Electron–hole pair excitation in molecule–surface collisions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 335-343 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We investigate the role of electron–hole pair excitation in molecule–surface collisions by using a semiclassical model which incorporates coupling to phonons and electrons in the substrate. The model treats the dynamics of the incoming molecule by classical mechanics but quantizes the phonons and electrons using second quantization techniques. We find that neither phonons nor electron–hole pair excitation can be neglected for an accurate description of molecule–surface collisions. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.480584
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  • 7
    Digitale Medien
    Digitale Medien
    Isotopic effects on vibrational energy transfer in CO (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3891-3897 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Rate constants for vibrational energy exchange in CO collisions have been calculated for normal CO and two isomers. The calculations have been carried out using a semiclassical collision model in which translational and rotational motions are treated classically. The vibrational degrees of freedom are quantized. The theoretical predicted rates agree well with recent experimental data. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.479692
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  • 8
    Digitale Medien
    Digitale Medien
    Time-dependent quantum dynamics in a Gauss–Hermite basis (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5526-5537 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We formulate time-dependent quantum dynamics with a basis set in which the classical limit arises in a natural fashion. The basis set is time-dependent and can be used either for all degrees of freedom or together with time-independent basis functions, grids, etc. The basis-set is driven by classical mechanical equations of motion governed by an effective potential derived from the Dirac–Frenkel variational principle. We furthermore formulate an operator version of the theory. Here the coupling between the basis set functions located around the classical trajectories is obtained by solving the quantum matrix problem in a second quantization frame. In this approximation the quantum theory scales as (3N)2, where N is the number of particles. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.478450
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  • 9
    Digitale Medien
    Digitale Medien
    Response to "Comment on ‘Generalization of the multiconfigurational time-dependent Hartree method to nonadiabatic systems' " [J. Chem. Phys. 109, 349 (1998)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 351-351 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.476535
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  • 10
    Digitale Medien
    Digitale Medien
    Rate constants for energy transfer in carbon monoxide (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4869-4875 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A large number of rate constants for vibrational energy transfer in CO–CO collisions, including both single quantum and multiquantum processes, where at least one of the colliding molecules is in a highly excited vibrational state, have been calculated. A semiclassical method has been used together with an updated interaction potential. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1289251
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