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  • 1
    Electronic Resource
    Electronic Resource
    The quantum threshold behavior of the Na+HF reaction (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 6266-6271 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full three dimensional quantum calculations of reactive properties of the Na+HF system have been performed at zero total angular momentum (J=0) to investigate the energy dependence of the reactive probability of this reaction. The effect of increasing the vibrational excitation of reactants is also discussed. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476033
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  • 2
    Electronic Resource
    Electronic Resource
    The largest angle generalization of the rotating bond order potential: Three different atom reactions (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3886-3896 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The LAGROBO functional representation of the atom-diatom interaction has been extended to the case of three different atom reactive systems having two open product channels and an atom in an electronically excited state. The analytic formulation of the LAGROBO model is given and its application to the construction of the potential energy surface of the Li+FH and O(1D)+HCl reactions are discussed. Reactive properties calculated on these surfaces using quasiclassical methods are compared with experimental findings. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475836
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  • 3
    Electronic Resource
    Electronic Resource
    Exact quantum stereodynamics: The steric effect for the Li+HF→LiF+H reaction (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3339-3340 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To study the stereodynamics of atom diatom reactions, we apply the formalism developed by Aquilanti et al. [J. Phys. Chem. 95, 8184 (1991)]. As a case study the prototype Li+HF→LiF+H reaction at zero total angular momentum J is considered. For this reaction we calculated the scattering SJ-matrix in the standard |lj〉 representation and transformed it into a stereodirected representation. In this way it is possible to investigate the effect on the reaction probability of the orientation of the target HF molecule with respect to Li attack. In the investigated collision energy range (0.45–0.54 eV) propensity is found for Li attack on the side of H atom. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474684
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  • 4
    Electronic Resource
    Electronic Resource
    A detailed three-dimensional quantum study of the Li+FH reaction (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 1238-1250 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate quantum reactive scattering calculations in the full three-dimensional physical space have been carried out for the Li+FH reaction at zero total angular momentum using the adiabatically adjusting principal axis of inertia hyperspherical coordinate formalism. The procedures for fitting the potential energy surface, calculating the surface functions, and propagating the solutions in a coupled channel treatment are given and discussed. Features of the resulting reactive probability plots are analyzed, and simple explanations of a number of the quantum resonance and oscillatory features are found. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468911
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  • 5
    Electronic Resource
    Electronic Resource
    Comparison of transition state theory with quantum scattering theory for the reaction Li+HF→LiF+H (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 4917-4924 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The validity of transition state theory is examined for the bimolecular reaction of Li+HF→LiF+H. Accurate three-dimensional quantum scattering theory calculations of the cumulative reaction probability are reported for energies ranging from threshold (0.255 eV) up to 0.600 eV and a total angular momentum J of 0. Transition state theory estimates of the effect of both the entrance and exit channels on the cumulative reaction probability are reported for the same energy range and J value. The transition state theory results are found to provide an accurate description of the smoothed energy dependence of the cumulative reaction probabilities with a maximum disagreement between the two calculations of about 25% arising at the highest energy considered of 0.6 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467211
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  • 6
    Electronic Resource
    Electronic Resource
    The largest angle generalization of the rotating bond order potential: The H+H2 and N+N2 reactions (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 5410-5416 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A generalization of the rotating bond order model potential is discussed. The new functional representation is used for fitting the ab initio potential energy values of the H+H2 system and the main features of a LEPS potential energy surface for the N+N2 system. For H+H2 we analyze the accuracy obtained when fitting the ab initio potential energy values using different functional representations. For N+N2 we examine the deviation of some dynamic and kinetic properties calculated on the new model potential from those obtained from the original LEPS. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470576
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  • 7
    Electronic Resource
    Electronic Resource
    An improvement of the Li+HF PES based on a 3D quasiclassical trajectory test (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3059-3067 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A quasiclassical trajectory test of some potential energy surfaces designed for the Li+HF reaction is reported. A comparison of scattering quantities with experimental data has allowed the selection of a surface sufficiently accurate for reproducing reactive cross sections and detailed experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450287
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  • 8
    Electronic Resource
    Electronic Resource
    Li+FH reactive cross sections from J=0 accurate quantum reactivity (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2269-2270 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate three dimensional quantum calculations have been carried out for the Li+HF reaction at zero total angular momentum J on a potential energy surface fitted to ab initio points. By adopting a J shifting approximation reactive cross sections are estimated and compared with the experiment. The agreement is very good.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465238
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  • 9
    Electronic Resource
    Electronic Resource
    Calculated vs measured scattering and kinetic data for the Li+HCl reaction (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8764-8770 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A study of the Li+HCl reaction has been carried out using classical trajectories. A comparison with detailed scattering data has given sufficient indications on the accuracy of the overall shape of a previous bond order potential energy surface derived from ab initio values. Calculations performed on a new bond order surface having a lower transition state has led to a more realistic estimate of the threshold energy and the ratio between high and low collision energy reactive cross sections. The comparison has been extended to rate constants. Calculated values agree with measured ones within the given error boundaries
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459264
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  • 10
    Electronic Resource
    Electronic Resource
    An accurate evaluation of the stationary points of the LiFH potential energy surface (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7303-7305 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new ab initio evaluation of the Li+HF potential energy values at the stationary points of the reaction channel is presented and compared with results of a previous calculation and estimates derived from empirical considerations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457300
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