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  • Electronic Resource  (4)
  • 2000-2004  (2)
  • 1985-1989  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Coulomb interaction energy including overlap effects between two one-active electron atoms in various electronic states. Application to the interaction Li(2s)+Li(2s) (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5663-5672 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Formulas for the matrix elements of the first- and second-order Coulomb interaction energy between two one-active electron atoms, either in ground or excited initial electronic states, are displayed for the region of small overlap. The appropriate two-center expansions of the electrostatic potential between two spherical charge distributions are explicitly used for overlapping as well as nonoverlapping regions. Test calculations have been performed for the interaction H(1s)+H(1s) at R=6 and R=8 a.u. The results obtained are in very good agreement with the literature reference values. Calculations have been performed for the first-order electrostatic and second-order induction and dispersion energies for the interaction Li(2s)+Li(2s) in the range 5≤R≤24 a.u. using a set of simple semiempirical functions for the Li atom. The results obtained for the dispersion terms are seen to be in an overall reasonable agreement with recent ab initio values. The increasing importance of both the induction terms and the so-called spherical dispersion terms E00iidisp with the decreasing values of R is emphasized. For the largest dispersion term, the relative contribution of the nonoverlapping and overlapping regions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454527
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Multipolar long-range electrostatic, dispersion, and induction energy terms for the interactions between two identical alkali atoms Li, Na, K, Rb, and Cs in various electronic states (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 3224-3234 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For the alkali dimers Li2, Na2, K2, Rb2, and Cs2 long-range potential energy curves of the molecular states corresponding to the asymptotes ns+ns and ns+np have been investigated from standard perturbation method up to second order in the multipolar expansion approximation of the interaction energy. Two different cases have been considered: (i) neglecting spin-orbit effects and then values of the long-range expansion coefficients Cn, n=(3), 6, 8, (10) have been determined (ii) including spin-orbit effects and then potential energy curves have been determined numerically and are graphically displayed. Very good agreement is obtained between present curves and very recent long-range experimental ones for the X 1Σ+g state of Li2 and for the X 1Σg+ and 1Πg states of Na2. The position and the energy of purely long-range extrema of the states 1u(2S1/2+ 2P1/2), 1u(2S1/2+2P3/2) and 0g−(2S1/2+2P3/2) have been determined for each alkali dimer investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448222
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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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  • 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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