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  • 1
    Electronic Resource
    Electronic Resource
    Overcoming the zero-point dilemma in quasiclassical trajectories: (He,H+2) as a test case (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6021-6028 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new technique for circumventing the problem of the zero-point leak in classical trajectories by extending the action-billiard approach of de Aguiar and Ozorio de Almeida [Nonlinearity 5, 523 (1992)]. In addition to demonstrating its utility in a model problem, we examine the application of various methods of overcoming the zero-point leak in the case of collinear He+H+2 collisions. We also show that not neglecting leaky trajectories gives, on an average, good agreement with quantal results for collinear as well as 3-dimensional collisions. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470430
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  • 2
    Electronic Resource
    Electronic Resource
    Selective efficiency of vibrational excitations in ion–molecule collisions: A comparison of behavior for H+–H2 and H−–H2 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2940-2948 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vibrational excitation processes which occur in molecular beam experiments on H2 molecules, and using H+ or H− as projectiles, are discussed from the theoretical viewpoint of the microscopic quantum dynamics and in relation to the various features of the two potential energy surfaces. The present study employs the vibrational close-coupling–rotational infinite-order sudden (VCC–RIOS) decoupling scheme and analyzes in detail the differences of behavior of the various inelastic differential cross sections in the small-angle region. It is clearly found that two separate mechanisms can be invoked in the two systems to explain the differences in efficiency between the two excitation processes. Such mechanisms can be related in turn to specific features of the two potential energy surfaces and to their bearing on the final dynamical observables. Rather good agreement between calculated and observed cross sections is found for both systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470481
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  • 3
    Electronic Resource
    Electronic Resource
    Correlation effects and vibronic coupling features in the interaction of H− ions with N2 molecules (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 156-164 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper discusses the calculation of the potential energy surfaces (PES) for the electronic singlet states of C2v and C∞v symmetries of a nitrogen molecule interacting with the atomic hydrogen negative ion. The behavior of such surfaces is analyzed as a function of relative orientations and also of the molecular internal coordinate. The PES's have been obtained using an ab initio, multireference configuration interaction method (MRDCI) and the effects of correlation forces and of basis set size are analyzed in order to understand the role of electron transfer (ET) processes which are likely to take place during closer collisions between partners and which are suggested to be responsible for the vibronic coupling effects which occur during low-energy scattering. The general features of the orientational anisotropy of this interaction, of its dependence on the molecular coordinate, and of the strength of its coupling with the impinging negative ion are also analyzed and discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471861
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