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  • Articles: DFG German National Licenses  (5)
  • 2000-2004  (2)
  • 1990-1994  (3)
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  • Articles: DFG German National Licenses  (5)
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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
    On the X 1∑+ state of KLi (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 4118-4124 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Laser-induced fluorescence spectra of the B–X system of 39K7Li, recorded on a Fourier transform interferometer, have allowed 47 vibrational levels of the electronic ground state to be observed. The ground state energies have been fitted to a Dunham polynomial expansion, and also directly to a numerical potential curve. Both fits reproduce the data to within the experimental accuracy of measurement (0.005 cm−1). © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1388555
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Non perturbative approach for a polar and polarizable linear molecule in an inhomogeneous electric field: Application to molecular beam deviation experiments (2000)
    Springer
    The European physical journal 10 (2000), S. 233-242 
    Details
    ISSN: 1434-6079
    Keywords: PACS. 33.15.Kr Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility - 33.55.Be Zeeman and Stark effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: A non perturbative approach is used to solve the problem of a rigid linear molecule with both a permanent dipole moment and a static dipole polarizability, in a static electric field. Eigenenergies are obtained and compared to perturbative low field and high field approximations. Analytical expressions for the orientation parameters and for the gradient of the energy are given. This non perturbative approach is applied to the simulation of beam deviation experiments in strong electric field. Results of simulations are given for inhomogeneous alkali dimers. For LiNa, the simulations are compared to experimental data. For LiK, deviation profiles have been simulated in order to prepare future experiments on this molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530050544
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    Paper (German National Licenses)
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  • 5
    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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