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  • 1
    Electronic Resource
    Electronic Resource
    Photoaddition of water and alcohols to 3-nitrostyrenes. Structure-reactivity and solvent effects (1989)
    s.l. : American Chemical Society
    The @journal of organic chemistry 54 (1989), S. 1354-1359 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00267a023
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular overtone bandwidths from classical trajectories (1980)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 84 (1980), S. 1999-2001 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100453a001
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  • 3
    Electronic Resource
    Electronic Resource
    Quantum dynamical tunneling in large molecules. A plausible conjecture (1981)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 85 (1981), S. 307-309 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j150604a001
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  • 4
    Electronic Resource
    Electronic Resource
    Criteria for quantum chaos (1982)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 86 (1982), S. 2118-2124 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100209a002
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  • 5
    Electronic Resource
    Electronic Resource
    Bottlenecks to unimolecular reactions and an alternative form for classical RRKM theory (1986)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 90 (1986), S. 3470-3482 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100407a005
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  • 6
    Electronic Resource
    Electronic Resource
    A phase space analysis of the collinear I+HI reaction (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2429-2456 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collinear I+HI reaction is studied using an approach based on the concepts of nonlinear dynamics. Three closed regions in phase space are constructed by connecting the dynamical manifolds emanating from physically important periodic orbits. It is shown that many features of the reaction dynamics can be understood with reference to these regions. The oscillating reaction probability in this system is shown to stem from the geometrical pattern of overlap of heteroclinic oscillations of an interaction region. The process of complex formation is quantitatively described in terms of passage into a well defined complex region of phase space. The phase space representation predicts that the complex formation probability oscillates with energy and suggests that the complex lifetime might oscillate as well. We have carried out simulations which confirm both of these effects. The vibrational adiabatic approximation for the reaction is assessed relative to the exact classical dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454025
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  • 7
    Electronic Resource
    Electronic Resource
    Coriolis induced vibration and rotation mixing in formaldehyde (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5420-5433 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of Coriolis interaction on the intramolecular dynamics of formaldehyde is investigated theoretically. Classical dynamics calculations are presented that include all seven degrees of freedom, i.e., the six vibrational modes and the rotational mode associated with K, the projection of total angular momentum on a body-fixed axis. These calculations show that vibrational modes 4 (out of plane bend) and 6 (HCO bend) can be significantly coupled due to Coriolis interaction. The qualitative features of such coupling is further understood via study of a reduced dimension model that includes just modes 4, 6, and the rotational degree of freedom. Two interesting classical consequences of Coriolis interaction are noted. First, for large K (e.g., for ||K||∼J) we find vibrational mixing can occur without significant deterioration of K. We find that this mixing is not due to the usual "Chirikov'' or pendulum picture of nonlinear resonance. Second, we find that both vibrational and rotational mixing can occur when the rotational frequency is in resonance with the difference in vibrational frequencies. In this situation, the resonances lead to a partial K mixing. Chaos about the resonances can lead to a more extensive K mixing. Quantum calculations are also performed for the reduced dimension model and the nature of the quantum eigenstates is discussed in relation to the corresponding classical dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456448
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  • 8
    Electronic Resource
    Electronic Resource
    Hierarchical analysis of molecular spectra (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 2614-2641 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method of characterizing molecular spectra is proposed here. Hierarchical trees are generated from molecular spectra by following the branching of peaks as resolution is changed continuously. The trees are analyzed using several techniques developed in the classification and multivariate analysis literature. The information obtained from these techniques includes (1) dimensionality of geometrical representations of the trees; (2) clustering statistics; and (3) number of distinct time scales inherent in the spectra. Several model spectra are studied to establish the utility of the hierarchical analysis and a portion of a vibronic spectrum of NO2 is also investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464143
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  • 9
    Electronic Resource
    Electronic Resource
    Experimental and theoretical study of the O+HCl transition state region by photodetachment of OHCl− (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4708-4721 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present measured and calculated photodetachment spectra of OHCl−, and we interpret the results in terms of the vibrational structure of the transition state of the O+HCl→OH+Cl reaction. The measured spectra exhibit two distinct features—an intense broad peak at high electron kinetic energies and a less intense shoulder at lower energies. Superimposed on these broad features are several sharper structures, but they are barely discernible from noise in the spectrum. To interpret these spectra, we have used a recently developed global 3A‘ potential surface for the O+HCl reaction to calculate Franck–Condon factors, using an L2 method (i.e., expansion in terms of square integrable basis functions) to approximate the scattering wave functions on the reactive surface. Assignment of the spectrum has been assisted using the results of quantum coupled channel calculations for the same surface. The resulting calculated spectrum shows the same broad features as the measured spectrum. There is also fine structure with spacings and energies that are similar to the experiment, but specific features do not match. To interpret both the broad and fine features in the theoretical spectrum, a hierarchical analysis is applied wherein this spectrum is decomposed by a tree construction into components of increasingly higher resolution. The physical meaning of each of these components is then determined by plotting "smoothed states'' that are obtained from the tree coefficients. This leads to the conclusion that the two broad features in the spectrum are made up of progressions in hindered rotor states of the Cl–OH complex, with the most intense feature corresponding to OH(v=0) and the weaker shoulder corresponding to OH(v=1). There is evidence for Feshbach resonance features in the v=1 feature, but it appears that most of the fine structure is due to hindered rotor states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468463
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  • 10
    Electronic Resource
    Electronic Resource
    Hierarchical structure in the 3ν1 band of propyne (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2642-2643 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A hierarchical analysis of the 3ν2 band of propyne shows that there are distinct tiers of states and demonstrates that the major avenue for vibrational mixing is anharmonic coupling for K'=0 up to a time of approximately one ns.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467639
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