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  • 1990-1994  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Exchange interaction between two O2 molecules using the asymptotic method (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 416-423 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interaction between two O2(3Σ−g) molecules gives rise to three dimer states with spin quantum number S=0, 1, and 2. The splitting between the spin states is accurately represented by the Heisenberg Hamiltonian. Using the asymptotic method, an analytical expression for the exchange coupling parameter J is proposed. Such an expression, easily handable, furnishes a straightforward understanding of the behavior of J with the O2–O2 intermolecular separation, R. In the present paper, we have evaluated the exchange coupling parameter in a wide range of orientations of the monomers for various fixed values of R. Analytical expressions of J are given for various specific geometries in terms of a polynomial in (1/R) multiplied by an exponential part with an exponent of 3.6 A(ring)−1. Results are compared with experimental data and previous ab initio computations. A rather good qualitative agreement is found with ab initio calculations in the selected range of orientations and distances.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468150
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of BaLi. I. Theoretical study (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 938-944 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of the first theoretical study of the electronic structure of all the molecular states of BaLi dissociating into the six lowest limits Ba+Li are reported. The method used is similar to that used previously with success to describe the molecule BaH [J. Chem. Phys. 96, 7646 (1992)]. For the bound states 2,4Λ(±) (spin–orbit effects neglected) and Ω(±) (spin–orbit effects included), all previously unknown values of a set of spectroscopic constants are displayed. They have been very helpful in the analysis of the (2)2Π→X 2Σ+ system of BaLi recently observed in our laboratory and presented in the following paper. An agreement of ≈1.5% for the energy Te of the (2)2Π state, as well as for rotational constants Bv=0 of both states (2)2Π and X 2Σ+ and of ≈9% for the spin–orbit parameter Av=0 of the (2)2Π state, is obtained between theoretical predictions and experimental observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466575
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Variational calculations in a halfspace for the interaction of a ground and excited state helium atom with its mirror image (1994)
    Springer
    The European physical journal 32 (1994), S. 219-223 
    Details
    ISSN: 1434-6079
    Keywords: 82.65.My
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Correlated trial wave-functions (depending explicitly upon the inter-electronic separation in the helium atom) subjected to boundary conditions excluding the helium electrons from the solid surface are used in half space, to evaluate in a variational approach the holding potential between an helium atom in its ground and metastable3S state with a perfectly imaging metallic conductor limited by a plane surface. Inter-electronic correlation effects are pointed out, and are seen to be non negligible. The holding potential for the helium3S displays a well of nearly an order of magnitude deeper than for the ground state. These results could be useful to determine the distance of closest approach of thermal atoms, and an approximate wave function for an helium atom interacting with a surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01437151
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    Paper (German National Licenses)
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