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  • 1
    Electronic Resource
    Electronic Resource
    The Morse oscillator in position space, momentum space, and phase space (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 4535-4547 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a unified description of the position-space wave functions, the momentum-space wave functions, and the phase-space Wigner functions for the bound states of a Morse oscillator. By comparing with the functions for the harmonic oscillator the effects of anharmonicity are visualized. Analytical expressions for the wave functions and the phase space functions are given, and it is demonstrated how a numerical problem arising from the summation of an alternating series in evaluating Laguerre functions can be circumvented. The method is applicable also for other problems where Laguerre functions are to be calculated. The wave and phase space functions are displayed in a series of curves and contour diagrams. An Appendix discusses the calculation of the modified Bessel functions of real, positive argument and complex order, which is required for calculating the phase space functions for the Morse oscillator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453761
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  • 2
    Electronic Resource
    Electronic Resource
    On the Oscillatory Decay of Atomic Wigner Functions (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 2727-2731 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100009a032
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  • 3
    Electronic Resource
    Electronic Resource
    Wigner Method Dynamics in the Interaction Picture (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 3272-3279 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100064a005
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  • 4
    Electronic Resource
    Electronic Resource
    On the Einstein–Stern model of rotational heat capacities (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 10688-10691 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Einstein–Stern model for the rotational contribution to the heat capacity of a diatomic gas has recently been resuscitated. In this communication, we show that the apparent success of the model is illusory, because it is based on what has turned out to be an unfortunate comparison with experiment. We also take exception to the possibility of assigning any meaning to the rotational zero-point energy introduced by the model. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477766
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  • 5
    Electronic Resource
    Electronic Resource
    A new interpretation of Hund's first rule (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 165-174 
    Details
    ISSN: 1432-2234
    Keywords: Hund's rule ; Screening effect, anisotropic ∼ ; Be
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The diagonal elements of the first and second order spinless density matrices have been calculated for the lowest excited1 P and3 P terms of Be, B+ and C++ using wavefunctions at different levels of approximations published in the literature. The analysis of these functions has resulted in a new interpretation of Hund's first rule in terms of an anisotropic screening effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554178
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  • 6
    Electronic Resource
    Electronic Resource
    An LCAO description of the dynamical symmetry in the hydrogen molecular ion (1984)
    Springer
    Theoretical chemistry accounts 66 (1984), S. 261-276 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen molecular ion ; dynamical symmetry ; energy level crossing ; molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic states of one-electron diatomic molecules possess two types of symmetry, geometrical and dynamical. The latter is in general ignored when the LCAO description is adapted. We demonstrate how it can be included, and how its inclusion modifies the ordinary description in regions where states of the same geometrical symmetry cross.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549674
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  • 7
    Electronic Resource
    Electronic Resource
    A new interpretation of Hund's first rule (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 165-174 
    Details
    ISSN: 1432-2234
    Keywords: Hund's rule ; Screening effect, anisotropic ∼ ; Be
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The diagonal elements of the first and second order spinless density matrices have been calculated for the lowest excited1 P and3 P terms of Be, B+ and C++ using wavefunctions at different levels of approximations published in the literature. The analysis of these functions has resulted in a new interpretation of Hund's first rule in terms of an anisotropic screening effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399026
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Phase-space dynamics and quantum mechanics (1992)
    Springer
    Theoretical chemistry accounts 81 (1992), S. 329-337 
    Details
    ISSN: 1432-2234
    Keywords: Phase-space dynamics ; Correspondence rules ; Quantum theory ; Schrödinger equation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary In a recent paper Deal has postulated a new dynamical equation for quantum mechanical phase-space distribution functions. We analyze the new equation and show that it may be related to the traditional standard and antistandard phase-space representations of quantum mechanics. A brief review of these and other representations is also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01118572
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  • 9
    Electronic Resource
    Electronic Resource
    Nodal structure of the electronic Wigner function of many-electron atoms and moleculesDedicated to Professor R. McWeeny in recognition of his outstanding contributions to quantum chemistry. (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 439-452 
    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: On the example of several atomic and small molecular systems, the regular behavior of nodal patterns in the electronic one-particle reduced Wigner function is demonstrated. An expression found earlier relates the nodal pattern solely to the dot-product of the position and the momentum vector, if both arguments are large. An argument analogous to the “bond-oscillatory principle” for momentum densities links the nuclear framework in a molecule to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic nodes. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 10
    Electronic Resource
    Electronic Resource
    On the Dirac-Kepler problem: The Johnson-Lippmann operator, supersymmetry, and normal-mode representations (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 161-181 
    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 relativistic Kepler problem is discussed, with emphasis on the exact supersymmetry of the problem. It is shown that the supersymmetry is generated by the Johnson-Lippmann operator. Two related operators are found to generate new supersymmetries in an extended function space. Each of these supersymmetries may be disguised as radial supersymmetries. The radial supersymmetries are discussed and it is shown that each of them defines a normal-mode representation of the hydrogen-atom radial functions. Thus, one obtains two different, but equivalent, analytical expressions for these functions. The expressions are well known, but are rederived here in the light of the new understanding. Finally, the nonrelativistic image of the relativistic supersymmetry is constructed and its generators shown to be identical with those recently presented in the literature. © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560530204
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