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  • 11
    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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  • 12
    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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  • 13
    Electronic Resource
    Electronic Resource
    Stokes shifts in TI-doped alkali halides (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 253-256 
    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: This article presents some electronic ab initio calculations of ion clusters simulating a piece of alkali halide crystal, both pure and doped with Tl+. In the case of pure crystals, we calculate the (direct) energy band gap from the cluster energy levels. For the case of doped crystals, we calculate the absorption and emission energies and the corresponding Stokes shifts. The cluster model consists of a central cation surrounded by three or four shells of ions, with and without point charges embedding the cluster. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560828
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  • 14
    Electronic Resource
    Electronic Resource
    Amplitude squared squeezed states in the Fock-Bargmann space (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 515-518 
    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: Squeezed states are normally studied in configuration space or using the Glauber formalism for the coherent states. Here we show that the use of the Fock-Bargmann space can lead to more general solutions, especially in the case of squeezed states associated with the square of field amplitude. The relations that we obtain are completely general and several well-known, approximate results can be obtained as the limit cases of our approach.© 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460402
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  • 15
    Electronic Resource
    Electronic Resource
    Algebraic approximation to the Franck-Condon factors for the Morse oscillator (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 811-814 
    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: An algebraic approach is proposed to calculate the Franck-Condon factors for the Morse potential of diatomic molecules. The Morse oscillator is approximated by means of a fourth-order anharmonic oscillator. In the second-quantized formalism, this anharmonic Hamiltonian is diagonalized by way of the Bogoliubov-Tyablikov transformation. The Franck-Condon factors are estimated using the harmonic frequency equivalent and the recurrence relations for the Franck-Condon factors of the harmonic oscillator. Overlap integrals are shown for three band systems and compared with values calculated with an RKR potential. Excellent agreement is achieved.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410606
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  • 16
    Electronic Resource
    Electronic Resource
    The helium atom in its ground state embedded in strong magnetic fields (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 135-140 
    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 helium atom in its ground state, subject to strong magnetic fields, is treated using a variational method. Trial functions consisting of Gaussians with nonlinear parameters variationally optimized are used. The form of these functions is a generalized s-symmetry-state properly modified to admit spatial deformation along the direction on which the magnetic field is applied. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510304
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  • 17
    Electronic Resource
    Electronic Resource
    Cluster models of ionic crystals: Band gaps (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1115-1119 
    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: We performed electronic ab initio calculations of ion clusters simulating a piece of ionic crystal. Our main interest here is to estimate the (direct) energy band gap from the cluster energy levels. The model consists of a central cation surrounded by four shells of ions, with additional point charges embedding the cluster. We present results for the series of alkali halides with rock-salt structure. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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