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  • 1
    Electronic Resource
    Electronic Resource
    Applications of the generator coordinate approximation to diatomic systems. III. Curve-crossing problems (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8945-8953 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The generator coordinate approximation, previously applied to vibration–rotation levels near potential-energy minima, is now worked out for curve-crossing situations. We define the weak and strong adiabatic coupling limits. For weak adiabatic coupling both the adiabatic and generator coordinate approximations become exact. In the strong adiabatic coupling limit the adiabatic approximation breaks down, whereas the generator coordinate approximation again reproduces the exact solutions. These theoretical results are confirmed by calculations for a Hamiltonian modeled to the EF,GK 1Σ+g curve crossing in the electronic spectrum of the hydrogen molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459233
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  • 2
    Electronic Resource
    Electronic Resource
    The generator coordinate approximation for molecules: A review (1991)
    Springer
    Journal of mathematical chemistry 6 (1991), S. 207-241 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The generator coordinate approximation is a non-adiabatic theory of molecular systems. Its fundamental outlines were developed during the 1970's. A further analysis and first applications were published during the 1980's. In this paper, we review the present status of the theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01192582
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  • 3
    Electronic Resource
    Electronic Resource
    A realistic model for curve crossing in diatomic molecules (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 523-539 
    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 present a model system for the study of curve-crossing situations in diatomic molecules. All model parameters are determined by the potential energy topology. No coupling functions are fitted. The standard approximation schemes (Born-Oppenheimer approximation, adiabatic approximation, and the generator coordinate approximation) are then applied. The result of these numerical experiments suggest that the generator coordinate approximation is able to remove 80%-90% of the nonadiabatic effect on all levels throughout the crossing region.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390402
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  • 4
    Electronic Resource
    Electronic Resource
    Sensitivity of time-dependent vibrational dynamics to curve-crossing topology (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 141-153 
    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 quantum time evolution in a two-state curve-crossing situation can be computed with the split operator FFT method. We present a version of that scheme that is based on the analytic exponentiation of two-by-two matrices. We use this approach to investigate the vibrational dynamics of the coupled b′, c′1 Σu+ states of the N2 molecule. We focus our study on the sensitivity of time-dependent transition amplitudes to the features of the curve-crossing topology.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400817
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  • 5
    Electronic Resource
    Electronic Resource
    Multiphoton absorption in anharmonic systems (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 435-441 
    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 study the multiphoton absorption of the diatomic HF by time propagating a wave packet on the electronic potential under the action of a monochromatic laser field. We apply the pseudo-spectral splitoperator method for the propagation. We use different approximations for the potential and for the dipole function. We find that the quantitative details of the absorption spectrum are sensitive to the form of the dipole function. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440839
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum wavepacket dynamics for the 1Σ+ states of boron hydride (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 517-526 
    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 investigate the intramolecular dynamics of the ground state and the first three singlet 1Σ+ excited states of boron hydride (BH) using the split-operator method. Ab initio calculations show that these states have strong nonadiabatic couplings, resulting in a complex topology of avoided crossing regions and double well potentials. We attempt to find a method to populate the second minimum of B 1Σ+ enabling experimental observation of its vibrational states. © 1993 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480849
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  • 7
    Electronic Resource
    Electronic Resource
    Application of the GCA to a series of curve crossing topologies (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 49-57 
    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 generator coordinate approximation (GCA) for the calculation of spectra of diatomics is briefly reviewed. Results of this method applied to a series of curve crossings are presented. In all cases, the generator coordinate method performs significantly better than does the adiabatic approximation. When the energy gap becomes smaller, the GCA results improve. In the crossing limit, the GCA becomes exact. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520106
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  • 8
    Electronic Resource
    Electronic Resource
    Influence of rotation on multiphoton processes in HF (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 173-180 
    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: In this contribution we are concerned with the role of rotational motion in multiphoton processes induced by a laser field of high intensity. We use the pseudospectral split operator method for the propagation of the quantum wavefunction. The rotation is treated by decomposition of the HF wavefunction in its angular momentum components. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520818
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