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  • 1
    Electronic Resource
    Electronic Resource
    Complex-coordinate studies of helium autoionizing resonances (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 727-736 
    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: Several aspects of the numerical application of the complex-coordinate method for calculating helium autoionizing resonances are discussed. A direct-search algorithm is used to locate resonance eigensolutions that satisfy the virial theorem, and the influence of the basis set on the accuracy of the calculated positions and widths is investigated. The complex-coordinate method is related to the stabilization method of Holøien and Midtdal.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140604
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  • 2
    Electronic Resource
    Electronic Resource
    Stability, continuity, and symmetry of variational wave-functionsBased on a section of a thesis to be submitted by N. M. to the Senate of the Technion-Israel Institute of Technology, in partial fulfilment of the requirements for the D.Sc. degree. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1011-1023 
    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: Interrelations between the local and the global aspects of the stability, continuity, and symmetry properties of variational wave-functions are discussed. The spherical limit of one-electron diatomic molecules and the Hartree-Fock approximation of the ground state of the two-electron atom are shown to exhibit the various concepts involved in an ab initio, yet sufficiently simple, manner.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100612
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  • 3
    Electronic Resource
    Electronic Resource
    Study of predissociation resonances by the complex coordinate method (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 835-842 
    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 complex coordinate method is applied to the predissociation resonances of two-state model system. The stability of the resonance positions and their widths, as well as the affect of using real and complex basis sets are studied.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200407
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  • 4
    Electronic Resource
    Electronic Resource
    Criteria of accuracy of resonance eigenvaluesThis research was supported by NSF Grant Nos. CHE77-19941 and CHE76-22760. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1201-1211 
    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
    Description / Table of Contents: Des critères différents proposés pour juger la précision des valeurs propres dans le cas où les coordonnées sont complexes ont été testés critiquement dans une application à la résonance 1S la plus basse de He. Ils'avère qu'ils sont relativement inefficaces. Un critère alternatif est décrit, basé sur un procédé de stabilisation généralisé, qui paraǐt pouvoir choisir mieux la “meilleure” valeur propre de résonance et guider la construction de fonctions d'essai variationnelles.
    Abstract: Verschiedene Kriterien, die vorgeschlagen worden sind um die Genauigkeit von Eigenwerten im Falle wenn die Koordinaten komplex sind, zu bestimmen, sind kritisch in einer Anwendung auf die tiefste He-1S-Resonanz getestet worden. Es zeigt sich, dass sie ziemlich ineffektiv sind. Ein alternatives auf ein verallgemeinertes Stabilisierungsverfahren basiertes Kriterium wird beschrieben, das besser geeignet scheint die “besten” Resonanzeigenwerte auszuwählen und die Konstruktion von Variationsversuchsfunktionen zu leiten.
    Notes: Various criteria that have been suggested for assessing the accuracy of complex-coordinate eigenvalues are critically tested in an application to the lowest helium 1S resonance, and found to be relatively ineffective. An alternative criterion is described, based on a generalized stabilization procedure, which seems better able to select the “best” resonance eigenvalue and to guide the construction of variational trial functions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170614
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  • 5
    Electronic Resource
    Electronic Resource
    The complex coordinate scattering theroy and its application to the study of the surface asymmetry effect in helium diffraction from copper (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 343-363 
    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 Complex Coordinate Scattering Theory is reformulated for the general case of a time-independent Hamiltonian. It is applied to scattering of He atoms from a Cu(115) crystal surface by constracting the Green operator for the T-matrix from the eigenvectors of both the complex scaled Hamiltonian and its transposed (“right” and “left” eigenvectors), which are different in this case. The weakly asymmetric corrugation function describing the (115) face of Cu is shown to cause a strong dependence of the calculated diffraction intensities upon the direction of the incident atomic beam. The calculated transition probabilities are in excellent agreement with the experimentally measured ones, previously obtained by Perreau and Lapujoulade. We show that additional information about the gas atom/surface physisorption interaction potential can be obtained if the incident angle of the atomic beam (the angles between the beam and the surface normal) is changed from γ to -γ. © 1993 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460303
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  • 6
    Electronic Resource
    Electronic Resource
    Thermal reaction rates with a two-point flux-flux correlation function (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 465-472 
    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 thermal rate constant of a bimolecular reaction is shown to be expressible as the time limit of the time integral of a correlation function involving the reactive flux at two different points along the path leading from reactants to products. This extension provides some additional flexibility in the finite basis-set representation of the rate given by Miller-Schwartz-Tromp [J. Chem. Phys. 79, 4889 (1983)]. Some of the features of this expression are examined in the case of one-dimensional Eckart barrier. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510613
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  • 7
    Electronic Resource
    Electronic Resource
    A weakly bound, quantum-mechanical buridan's ass (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 759-763 
    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 spherical limit of a single particle in the field of three nuclei is shown to exhibit a variety of phenomena associated with the stability of the various extrema involved. Some consequences with respect to the general problem of detecting broken symmetry solutions of variational problems are pointed out.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120412
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  • 8
    Electronic Resource
    Electronic Resource
    Localization of multiphoton ionization/dissociation resonance wave functions in AC fields (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 279-285 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Although it has been proved before [J. Chem. Phys. 101, 9716 (1995)] that the complex scaled photoionizing/photodissociating resonances are associated with square integrable functions (only when the time-dependent Hamiltonian is represented in the velocity or acceleration gauges), it is proved here that in the length gauge a narrow resonance wave function (and not a broad one!) may diverge exponentially at some period of time but yet decays exponentially in space at some other time. When the exterior scaling method is used and the coordinate is rotated into the complex plane by an angle less than 180° the resonance quasi-energy state (in the length gauge) decays to zero, like a bound state, at any given time. The localization of the resonance quasi-energy (Floquet) states in the length gauge as the laser frequency vanishes (i.e., when the field is varied slowly and can be considered as dc field) is proven and found to be consistent with Herbst and Simon's proof [Commun. Math. Phys. 64, 279 (1978); Ibid, 80, 181 (1981)] for atoms in dc Stark fields. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 279-285, 1997
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