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  • 1
    Electronic Resource
    Electronic Resource
    A test of the dependence of an optimal control field on the number of molecular degrees of freedom: HCN isomerization (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6536-6541 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper reports the results of a study of the robustness of the field required to generate the isomerization reaction HCN→CNH as a function of number of degrees of freedom and the complexity of the description of the dynamics. The particular reduced state representation of the control process that is tested in this paper is the reaction path method proposed by Zhao and Rice. We show that if the description of the system dynamics includes vibrational motions perpendicular to the one-dimensional reaction path and both the interactions between those vibrations and between them and the reaction path, the fields found by the conventional computational scheme represent local optima, and none of these correspond to generating a transfer of 100% of the population from the ground vibrational state of HCN to a mixture of vibrational states of CNH. Moreover, it is very difficult to find fields that will efficiently transfer population from the ground vibrational state of HCN to particular vibrational states of CNH. Comparing the optimized control fields reported in this paper with those previously obtained using simplified versions of the reaction path reduction, one finds that the complexity (measured by the power spectra) of optimal control fields increases as the dynamical description includes more degrees of freedom and then the interactions between all of the degrees of freedom. The optimal control field generated using a simpler dynamical description is not a good guide to the optimal control field associated with a more complex dynamical description. We conclude that the reaction path method of reduction of the complexity of calculation of the optimal field required to drive a particular reaction is not likely to be useful for the design of fields with which to actively control reactions of polyatomic molecules. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1311615
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  • 2
    Electronic Resource
    Electronic Resource
    The structure of the liquid-vapor interface of a gallium-tin binary alloy (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 2181-2189 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the results of self-consistent quantum Monte Carlo simulations of the structure of the liquid-vapor interface of the alloy Sn0.09Ga0.81. Our calculations are in very good agreement with the experimental results reported by Lei, Huang and Rice [J. Chem. Phys. 107, 4051 (1997)]. In particular, our calculations confirm the experimentally inferred existence of a partial second layer of Sn below the complete outermost layer of Sn in the stratified liquid-vapor interface of this alloy. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479490
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  • 3
    Electronic Resource
    Electronic Resource
    Structure of the liquid–vapor interface of a metal from a simple model potential: Corresponding states of the alkali metals (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 768-778 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the results of self-consistent quantum Monte Carlo simulations of the structures of the liquid-vapor interfaces of alkali metals (Na, K, Rb, Cs) using a modified semiempirical empty-core model potential. The purpose of this investigation is to simplify the analysis of inhomogeneous metals sufficiently to permit qualitative inferences to be drawn about the properties of families of metals. Both electronic and ion density profiles along the normal to the surface show oscillations in the liquid–vapor transition zone. These oscillations closely resemble those found in previous simulation studies of the liquid–vapor interfaces of alkalis, based on sophisticated nonlocal model potentials. Because of its semianalytical representation, the model potential used in this paper allows considerable simplification in the computational scheme relative to the effort involved in the previously published simulations. We find liquid Na, K, Rb, and Cs to exhibit similar surface layering. Moreover, our results suggest the existence of a corresponding states representation of the properties of this class of metals. We expect this new analysis will be useful in predicting the qualitative properties of the surface structures of a broad range of pure liquid metals. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476615
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  • 4
    Electronic Resource
    Electronic Resource
    Erratum: In-plane structure of the liquid–vapor interfaces of dilute bismuth–gallium alloys: X-ray scattering studies [J. Chem. Phys. 105, 9615 (1996)] (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 9965-9965 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474131
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  • 5
    Electronic Resource
    Electronic Resource
    Ultraviolet spectrum and photophysical properties of trimethylenecyclopropane (1974)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 78 (1974), S. 568-571 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100599a002
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  • 6
    Electronic Resource
    Electronic Resource
    Equivalence of the Kobrak–Rice photoselective adiabatic passage and the Brumer–Shapiro strong field methods for control of product formation in a reaction (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1-10 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that the photoselective adiabatic passage approach to control of product formation in a chemical reaction proposed by Kobrak and Rice may be viewed as a high-field limit of the strong field Brumer–Shapiro scheme. It is further shown that the adiabatic passage representation provides new insight into the nature of control over chemical reactions in strong fields, and that it correctly predicts the results of physically realistic simulations of the sodium dimer. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476550
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum Monte Carlo simulations of the structure in the liquid–vapor interface of BiGa binary alloys (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 5055-5067 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the results of self-consistent quantum Monte Carlo simulations of the structure of the liquid–vapor interface of a dilute alloy of Bi in Ga. The results of the simulations are shown to be in good agreement with the results of experimental studies of the structure of the liquid–vapor interface of such an alloy reported by Lei, Huang, and Rice [J. Chem. Phys. 104, 4802 (1996), who determined the longitudinal density distribution] and by Flom et al. [Science 260, 332 (1993), who determined the transverse pair structure function]. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475912
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  • 8
    Electronic Resource
    Electronic Resource
    Comparison of the structures of the liquid-vapor interfaces of Al, Ga, In, and Tl (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1959-1965 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the results of self-consistent quantum Monte Carlo simulations of the liquid-vapor interfaces of the members of the family of trivalent metals Al, Ga, In, and Tl. In each case the single particle density distribution along the normal to the liquid-vapor interface is stratified and the pair correlation function in the plane of the interface is essentially the same as that in the bulk liquid. We have examined the results of the calculations for structural similarities that hint at the existence of a corresponding states representation valid for a family of metals, such as has been shown for the family of alkali metals. The effective pair potentials of Al, Ga, In, and Tl are rather different from each other. Consequently, characterization of the interface structure using a corresponding states representation in two variables (reduced density and reduced diameter) is not accurate, unlike the case of the alkali metals for which such a characterization is accurate. Experimental data concerning the structure of the liquid-vapor interface exist for only one member of this family of metals, namely Ga. Good agreement between theory and experiment in that case argues for the validity of the results reported for all of the metals of this family, and the inferences drawn therefrom. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476771
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  • 9
    Electronic Resource
    Electronic Resource
    The influence of high-frequency modes on two pulse spectroscopy (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4091-4098 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical analyses of molecular response to ultrafast pulse excitation often do not account for the influence of high frequency modes on the spectrum of the molecule. In a previous article [M. N. Kobrak, E. M. Hiller, and S. A. Rice, J. Chem. Phys. 105, 9403 (1996)], we have shown that the high frequency modes of the molecule can dramatically change the distribution of an observable in processes initiated by a single ultrashort pulse. In this article we extend our treatment to allow for two-pulse processes, and apply the results to two models which have a qualitative resemblence to bacteriorhodopsin. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474787
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  • 10
    Electronic Resource
    Electronic Resource
    Erratum: "The structure of the liquid–vapor interface of a gallium-tin binary alloy" [J. Chem. Phys. 111, 2181 (1999)] (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3108-3108 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480887
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