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  • 1
    Electronic Resource
    Electronic Resource
    XeCl2 (xenon-chlorine): a van der Waals molecule (1990)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 112 (1990), S. 2033-2034 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00161a077
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  • 2
    Electronic Resource
    Electronic Resource
    Rate law and activation energy of isotope mixing between chemisorbed carbon monoxide molecules on a potassium-promoted nickel(111) surface (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 3684-3688 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00010a008
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  • 3
    Electronic Resource
    Electronic Resource
    The xenon-chlorine conundrum: van der Waals complex or linear molecule? (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 7184-7189 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00019a014
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  • 4
    Electronic Resource
    Electronic Resource
    Vibrational spectroscopy, photochemistry, and photophysics of molecular clusters (1986)
    s.l. : American Chemical Society
    Chemical reviews 86 (1986), S. 507-520 
    Details
    ISSN: 1520-6890
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/cr00073a002
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  • 5
    Electronic Resource
    Electronic Resource
    Product state distributions for the vibrational predissociation of NeCl2 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2605-2616 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Product state distributions are reported for the vibrational predissociation of the NeCl2, B state, v'=6 through v'=13 levels. For the lower vibrational levels, Δv=−1 dissociation produces a bimodal Cl2 product rotational state distribution with the first maximum at j=4 and a secondary maximum at j=20. Surprisingly, the positions of these maxima are the same for v'=6, 7, 8, 9, and 10. For higher vibrational levels the limited available phase space constricts the observed rotational distribution allowing the Ne–Cl2 bond energy D0 to be determined. D0 is 54±2 cm−1 for the B electronic state, and 60±2 cm−1 for the ground electronic state. Δv=−2 dissociation produces a rotational distribution which, although not bimodal, is otherwise quite similar to that of the Δv=−1 channel, even though significantly more energy is released to product translation for Δv=−2. This behavior is quite different from what would be predicted by an impulsive half-collision model for the dynamics. Three dimensional quantum calculations on a simple atom–atom potential energy surface were able to reproduce most of the essential features of the experimental results. We conclude that the anisotropy of the initial wave function and that of the coupling between the covalent and van der Waals modes is more important in determining the product rotational distribution than is the kinematics of the dissociation trajectory. Since the rotational distribution produced by the Δv=−2 channel is similar to that of the Δv=−1 channel, the Δv=−2 dynamics probably occurs by a direct coupling between the quasibound state and the continuum rather than by a sequential mechanism with two Δv=−1 steps.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456669
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  • 6
    Electronic Resource
    Electronic Resource
    State-to-state vibrational predissociation dynamics and spectroscopy of HeCl2: Experiment and theory (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 3535-3552 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and vibrational predissociation dynamics of HeCl2 are studied by pump–probe spectroscopy and by three-dimensional quantum mechanical calculations. Parity selected excitation spectroscopy is used to confirm the essential features of the previous analysis of the HeCl2 B←X laser excited fluorescence spectra. Product vibrational and rotational state distributions are measured for the v'=6, 8, 12, 20, and 24 levels of HeCl2 in the B state. For the v'=6 and 8 levels the dependence of the product state distribution on the initially excited rotational state is also measured. Although the dissociation dynamics are dominated by Δv=−1, V→T energy transfer, several interesting effects are revealed by monitoring the product rotational degrees of freedom. Due to the symmetry of the HeCl2 potential, the parity of the initially excited HeCl2 rotational state is conserved during the dissociation dynamics. Even when a single initial rotational state is excited, the observed product rotational state distribution is bimodal. The product rotational distribution is nearly independent of the amount of kinetic energy released to the product degrees of freedom. Three-dimensional quantum mechanical calculations using a simple potential energy surface are remarkably successful at reproducing the details of the experimental measurements. Only five parameters of the potential were adjusted to calculate the excitation spectrum, the vibrational predissociation product state distributions, and the lifetimes of the excited states. Analysis of the dissociation mechanism in terms of simple models, however, is not straightforward. In particular, the impulsive, quasiclassical half-collision model is not compatible with the observed independence of the product rotational state distribution from the amount of kinetic energy which is released. The close agreement between state-to-state experiment and quantum theory on the HeCl2 dynamics shows that the shortcomings of more approximate theories are fundamental and cannot be attributed to lack of knowledge of the true potential energy surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454924
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  • 7
    Electronic Resource
    Electronic Resource
    The vibrational predissociation dynamics of ArCl2: Intramolecular vibrational relaxation in a triatomic van der Waals molecule? (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 2829-2838 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational–vibrational distributions are reported for Cl2 product states of the vibrational predissociation of the v=6 through v=12 levels of the ArCl2 molecule in the B electronic state. For v=6 and 7, the Δv=−1 dissociation channel dominates the predissociation dynamics, and the observed rotational distribution appears to be slightly inverted. This inversion does not appear to be due to "momentum gap'' constraints but may be due to kinematic symmetry selection rules. Above v=7 the molecule decays via the Δv=−2 channel. Unlike the rotational distributions observed for HeCl2 and NeCl2, those of the ArCl2 Δv=−2 channel are highly structured and have a strong dependence on the initially excited vibrational level. It is argued that the dependence of the observed rotational distribution on the initial vibrational state (for the dissociation of ArCl2) is due to intermediate resonances in a sequential, IVR mechanism, whereas the dissociation of HeCl2 and NeCl2 occurs by a direct mechanism. Although this conclusion cannot be proved at this time, experiments and calculations are suggested that would directly measure the participation of intermediate levels.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454986
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  • 8
    Electronic Resource
    Electronic Resource
    The structure and bond energy of ArCl2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5433-5438 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The geometry and bond energy of ArCl2 are obtained by the technique of parity selected excitation spectroscopy. This is a pump–probe technique in which the probe laser is set to detect specific rotational levels of the B state of Cl2 while the pump laser is tuned through an ArCl2 B–X band. Since the excitation spectrum obtained depends on the parity of the detected Cl2 rotational level, the ArCl2 complex must have a symmetrical, T-shaped geometry on average over the time scale of the experiment, ∼100 ps. Simulation of the observed spectra, which show partially resolved rotational structure, yields an argon to chlorine center of mass distance of 3.7 A(ring) for both the X and B electronic states of the complex. By measuring the threshold for dissociation to the v=6, j=8 level of the Cl2 B state, the Ar–Cl2 bond energy was determined to be 178 cm−1 in the B state and 188 cm−1 in the X state. These results are quite different from those on the isovalent complex ArClF which is a linear molecule with an Ar–Cl bond length of 3.33 A(ring), and a bond energy of 230 cm−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454553
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  • 9
    Electronic Resource
    Electronic Resource
    Three-dimensional quantum mechanical study of Ne⋅⋅⋅Cl2 vibrational predissociation (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3966-3975 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Three-dimensional quantum mechanical calculations for vibrational predissociation of the Ne⋅⋅⋅Cl2 van der Waals complex are presented and compared with experiments. Lifetimes and final rotational state distributions were obtained for the two processes: (i) Ne⋅⋅⋅Cl2(X,v=1) →Ne+Cl2(X,v=0) and (ii) Ne⋅⋅⋅Cl2(B,v=11) →Ne +Cl2(B,v=10,9) where v denotes the vibrational quantum number of Cl2 and X and B specify electronic states of Ne⋅⋅⋅Cl2 which correlate with the X 1∑+0g and B 3∏+0u states of the free Cl2 molecule, respectively. The van der Waals interaction potential was taken to have the same form in the X and B states. At short distances, it is described by a sum of Morse pairwise potentials between the Ne atom and each of the Cl atoms, and between the neon atom and the center of mass of Cl2. At large distances the potential switches to an anisotropic van der Waals interaction with R−6 and R−8 dependence. The parameters were adjusted so that the T-shaped configuration the potential matched the one determined from scattering experiments. The initial quasibound state wave function of the complex was calculated variationally, while the final continuum wave functions were obtained by integration of the rotational close coupled Schrödinger equations. Finally, the lifetime and the final rotational state distribution were calculated using the Fermi golden rule. A line shape calculation verified the validity of the golden rule approximation for this system. The lifetimes obtained for the X and the B states differ by several orders of magnitude, the X state being the longest lived as observed experimentally. The calculated lifetimes and rotational distributions of the Cl2 fragments agree qualitatively with the experimental values. The rotational distribution is compared to that obtained from a decomposition of the initial quasibound state in terms of free rotor states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452950
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  • 10
    Electronic Resource
    Electronic Resource
    Hydrogen desorption from the monohydride phase on Si(100) (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5700-5711 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The kinetics of the thermal recombinative desorption of hydrogen from the monohydride phase on the Si(100) surface has been studied by laser-induced thermal desorption (LITD). A rate law that is first order in the atomic hydrogen coverage with an activation energy of 45 kcal/mol gives an accurate fit to the data over a temperature range of 685–790 K and a coverage range of 0.006 to 1.0 monolayer. A new mechanism is proposed to explain these surprising results, namely, that the rate limiting step of the reaction is the promotion of a hydrogen atom from a localized bonding site to a delocalized band state. The delocalized atom then reacts with a localized atom to produce molecular hydrogen which desorbs. Evidence to support these conclusions comes from isotopic mixing experiments. Studies of recombinative desorption from other surfaces of silicon, which had been assumed to obey second-order kinetics, are discussed in the light of these results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458501
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