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  • 1
    Electronic Resource
    Electronic Resource
    Quantum close-coupled studies of collisions of NO(X 2Π) with a Ag(111) surface (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3218-3231 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Close-coupled calculations of transition probabilities for rotationally inelastic scattering of NO(X 2Π) by a rigid, uncorrugated Ag(111) surface are presented. These calculations explicitly include the two adiabatic potential energy surfaces of V+ and V− symmetry, which are required in a fully quantum mechanical treatment of the collision dynamics. This enables us to provide the first theoretical description of the dependence of the transition probabilities on the spin–orbit and Λ-doublet states of the scattered molecules, which are a direct manifestation of the open-shell character of the 2Π electronic ground state of NO. A comparison is made with the results of experiments by Luntz, Kleyn, and Auerbach at IBM, and Zare and co-workers at Stanford.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453010
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    On the physical origin of propensity rules in collisions involving molecules in 2Σ electronic states (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3049-3058 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A general quantum treatment of the collision dynamics of 2S+1Σ-state diatomic molecules is developed, with particular emphasis given to the physical origin of the collisional propensity for conservation of the e/f molecular symmetry label. State-resolved integral cross sections are expressed as a weighted sum of tensor opacities which are related to the probability that a collision will reorient the nuclear rotational angular momentum vector. Previous derivations of the propensity rules for collisions of 2S+1Σ-state diatomic molecules were restricted to the sudden or Born approximations. Here a general derivation is developed that is free of dynamical approximations, and that clearly establishes the direct connection between the observed propensity for the conservation of the e/f molecular symmetry and the collisional propensity for the conservation of the orientation of the nuclear rotational angular momentum vector. A power-law model suggested by previous semiempirical fits to cross sections for 1Σ+-state molecules is extended to open-shell molecules. This simple model allows us to predict semiquantitatively the degree to which the e/f symmetry index is conserved without performing a full dynamical calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450286
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    Paper (German National Licenses)
    Fulltext
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