Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Articles: DFG German National Licenses  (5)
  • 1990-1994  (3)
  • 1985-1989  (2)
Source
  • Articles: DFG German National Licenses  (5)
Material
Years
Year
Keywords
  • 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...