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  • 1
    Electronic Resource
    Electronic Resource
    On the power series solution of the Schrodinger equation
    Amsterdam : Elsevier
    Physics Letters A 121 (1987), S. 221-223 
    Details
    ISSN: 0375-9601
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0375-9601(87)90007-7
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Improving an algebraic approach to calculate approximate Franck-Condon factors of diatomic molecules (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 747-753 
    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: Using the BCH theorem, we express the Hamiltonian of a Morse oscillator as a complete series of powers of the creation and annihilation operators for the harmonic oscillator. In this way, we improve the results of a previous work that uses a Bogoliubov-Tyablikov tranformation to calculate the Franck-Condon factors by means of equivalent harmonic oscillators potentials. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430603
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  • 3
    Electronic Resource
    Electronic Resource
    Calculating energy spectrum of one-dimensional quantum systems with rational potential P(X)/Q(X) (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 405-408 
    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 solution of the Schrödinger equation for rational potentials is given using an extension of a previous numerical method. The comparison with other methods shows that ours is a good alternative to those that use the Taylor series approximation of wave function. We illustrate the algorithm considering the Mitra and the Newton-Thomas potentials as examples.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400311
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  • 4
    Electronic Resource
    Electronic Resource
    On the numerical solution of the Schrödinger equation with a polynomial potential (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 33-43 
    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: A numerical method for solving the Schrödinger equation for a potential expressed as a polynomial is proposed. The basic assumption relies on the asymptotic properties of the solution of this equation. It is possible to obtain the energies and the stationary state functions simultaneously. We analyze, in particular, the cases of the quartic anharmonic oscillator and a hydrogen atom perturbed by a quadratic term, obtaining its energy eigenvalues for some values of the perturbation parameter. Together with the Hellmann-Feynman therorem, we use our algorithm to calculate expectation values of xn for arbitrary positive values of n.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300706
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  • 5
    Electronic Resource
    Electronic Resource
    Binding energies and peak intensities of light hydrocarbon molecules through TOM I. Methane and acetylene (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 555-561 
    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: Binding energies and peak intensities of methane and acetylene molecules are calculated using the transition operator method (TOM) adapted to ab-initio Hartree-Fock programs. The calculations were done for both systems with and without symmetry restrictions, and the results are analyzed within the framework of TOM. It is found that the symmetry constraints have an important role in the binding energies of the acetylene molecule but none in the methane molecule. The intensities were calculated using the generalized sudden approximation (GSA) and the dipolar approximation; those resulting intensities are compared and discussed for the core and valence orbitals. The results let us conclude that the GSA method is only applicable when comparing photoionization intensities of neighboring ionization energy orbitals.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300749
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