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  • 1
    Electronic Resource
    Electronic Resource
    Photodissociation of triatomic molecules: Formulation of the three-dimensional problem (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 8022-8028 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A variational approach for calculating the cross section of the photodissociation process of triatomic molecules is put forth as a generalization of a formulation used previously for fully three-dimensional calculations of transition probabilities for the reaction H2+H→H+H2 and the rovibrational spectrum of H+3. It is based upon the generator coordinate method and the hyperspherical coordinates and the evaluation of the scattering wave function employs the R-matrix theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461333
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The fitting of potential energy surfaces using neural networks: Application to the study of vibrational levels of H3+ (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8801-8808 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A back-propagation neural network is utilized to fit the potential energy surfaces of the H3+ ion, using the ab initio data points of Dykstra and Swope, and the Meyer, Botschwina, and Burton ab initio data points. We used the standard back-propagation formulation and have also proposed a symmetric formulation to account for the symmetry of the H3+ molecule. To test the quality of the fits we computed the vibrational levels using the correlation function quantum Monte Carlo method. We have compared our results with the available experimental results and with results obtained using other potential energy surfaces. The vibrational levels are in very good agreement with the experiment and the back-propagation fitting is of the same quality of the available potential energy surfaces. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477550
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  • 3
    Electronic Resource
    Electronic Resource
    Lie algebras of classical and stochastic electrodynamics (1994)
    Springer
    International journal of theoretical physics 33 (1994), S. 599-612 
    Details
    ISSN: 1572-9575
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The Lie algebras associated with infinitesimal symmetry transformations of third-order differential equations of interest to classical electrodynamics and stochastic electrodynamics have been obtained. The structure constants for a general case are presented and the Lie algebra for each particular application is easily achieved. By the method used here it is not necessary to know the explicit expressions of the infinitesimal generators in order to determine the structure constants of the Lie algebra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00670519
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  • 4
    Electronic Resource
    Electronic Resource
    Triatomic Vibrational Energies (1998)
    Springer
    International journal of theoretical physics 37 (1998), S. 2481-2490 
    Details
    ISSN: 1572-9575
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The generator coordinate approximation theory isformally applied to H 3 + . A“secular equation” with an eigenvector ofthree dimensions and “matrix” elements ofsix dimensions results. Numerical solutions of this equation are thevibrational energy levels ofH 3 + .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1026660202232
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  • 5
    Electronic Resource
    Electronic Resource
    Chemical Reaction Computations Using the Quantum-Potential Method (2000)
    Springer
    International journal of theoretical physics 39 (2000), S. 1629-1635 
    Details
    ISSN: 1572-9575
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We apply the quantum potential approach in quantum mechanics to computereaction times in the H-H2 collinear collision. The latter is obtained fromthe wave function of the system that is obtained by numerically integrating thetime-dependent Schra;audinger equation using the split-operator scheme. Theequations of motion for the quantum trajectory are integration using afourth-order Runge-Kutta scheme and possible applications to other situations arediscussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1003688429166
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  • 6
    Electronic Resource
    Electronic Resource
    Hyperspherical Coordinates for Triatomic Molecules (2000)
    Springer
    International journal of theoretical physics 39 (2000), S. 1129-1145 
    Details
    ISSN: 1572-9575
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We propose a hyperspherical coordinate system for the three-body problem. Theclassical and quantum Hamiltonians are derived as well as the classical equationsof motion. General expressions for distances between the particles inhyperspherical coordinates are obtained. Finally, potential energy plots for thewater molecule are constructed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1003666827773
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  • 7
    Electronic Resource
    Electronic Resource
    Two different finite element schemes applied to quantum mechanical calculations (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 467-474 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The performance of the Zienkiewicz and of the reduced Hsieh-Clough-Tocher finite element schemes for the study of triatomic systems expressed in terms of hyperspherical coordinates is analysed here. Examples are given for the ion D2H+.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382446
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  • 8
    Electronic Resource
    Electronic Resource
    Parallel algorithm for calculating ro-vibrational states of diatomic molecules (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 144-148 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: In this article, we develop and implement an algorithm for calculating the rovbrational states of diatomic molecules optimized for multiple instructions multiple data computers of distributed memory. The method is based upon the p-version of the finite element method and has been implemented on an INTEL iPSC/2 machine with 16 processors. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150204
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  • 9
    Electronic Resource
    Electronic Resource
    A fully three-dimensional finite element method calculation for the vibrational levels of H2O and D2O (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1237-1242 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A finite element method approach for solving the three-dimensional Schrödinger equation expressed in hyperspherical coordinates is applied to the calculation of rovibrational states of H2O and D2O. Comparisons to experimental values and other theoretical calculations are offered.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540121011
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