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  • Electronic Resource  (3)
  • 2000-2004  (3)
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  • Electronic Resource  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Global potential energy surfaces for the H+3 system. Analytical representation of the adiabatic ground-state 1 1A′ potential (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1240-1254 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Adiabatic global potential energy surfaces, for singlet and triplet states of A′ and A″ symmetries, were computed for an extensive grid for a total of 8469 conformations of H3+ system at full configuration interaction ab initio level and using an extended basis set that has also been optimized for excited states. An accurate (root-mean-square error lower than 20 cm−1) global fit to the ground-state potential is obtained using a diatomics-in-molecules approach corrected by several symmetrized three-body terms with a total of 96 linear parameters and 3 nonlinear parameters. This produces an accurate global potential which represents all aspects of ground-state H3+ including the absolute minimum, the avoided crossing and dissociation limits, satisfying the correct symmetry properties of the system. The rovibrational eigenstates have been calculated up to total angular momentum J=20 using hyperspherical coordinates with symmetry adapted basis functions. The infrared spectra thus reproduced is within 1 cm−1 with respect to the experimental values for several transitions. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480539
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  • 2
    Electronic Resource
    Electronic Resource
    Exploring the transition state for the Li+HF→LiF+H reaction through the A←X absorption spectrum and X←A stimulated emission pumping (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 3440-3448 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The A(2 2A′) first excited electronic state of LiHF has been calculated (about 3300 points at MRDCI level) and an analytical fit of the global potential energy surface is presented. The A←X absorption spectrum is simulated at 10 K between 9000 and 13 000 cm−1, what involves the calculation of excited bound states for moderately high total angular momentum. These quasibound levels of the A state can only decay by electronic predissociation (EP) towards the X ground state, since the spontaneous radiative emission is considered to be very slow. The decay of such states has been estimated using a perturbative approach and it is found that LiF products are produced with a high efficiency (〉80%). The X←A stimulated emission pumping spectra is simulated for several initial quasibound levels. These spectra allow the examination of the reaction dynamics specially near the transition state region, and the first photon excitation may act as a rotational filter, reducing the problem of the partial wave average involved in reactive collisions. The high reaction efficiency of this last process is also discussed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1340564
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  • 3
    Electronic Resource
    Electronic Resource
    State-to-state reaction probabilities using bond coordinates: Application to the Li+HF(v, j) collision (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1781-1794 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work we present a time-dependent method to evaluate state-to-state reaction probabilities, based on bond coordinates and an adapted body-fixed frame. Such a method is expected to be rather efficient to describe A+BC→AB+C reactive collisions. In addition, the apparent complexity of the Hamiltonian expressed in these coordinates is reduced when applied to a wave packet represented in grids for the internal coordinates. The efficiency of this method as compared to the use of the most adapted Jacobi coordinates increases as the masses of the satellite atoms approach that of the heavier central atom and, what may be more important, avoids the problems associated with the singularities of the radial kinetic terms in the region of configuration space of interest. This method is used to study the Li+HF(v=0,1,j=0,J=0) reactive collision and the structure of the final state distribution of the LiF products is interpreted in terms of transition state resonances. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481982
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