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  • 1
    Electronic Resource
    Electronic Resource
    Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7278-7289 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin–Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron–electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10−3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480102
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  • 2
    Electronic Resource
    Electronic Resource
    Asymptotic method for polarizabilities and dispersion coefficients: With applications to hydrogen and helium systems (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3894-3904 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The asymptotic behavior of the atomic wave functions is used to show that high-order multipole moment matrix elements have a sharp peak when the excitation energy is equal to twice the ionization energy. This makes it possible to deduce the correct forms of the weighted sums involving these matrix elements. In this paper we demonstrate in the case of hydrogen and helium how these correct forms can be used to obtain accurate polarizabilities αL and dispersion coefficients C2n of arbitrary high L and n. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474766
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  • 3
    Electronic Resource
    Electronic Resource
    Three particle description of H-inert gas interaction (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4938-4941 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have analyzed the H-inert gas atom pair as a three particle system, an electron, a proton, and an inert gas atom. The interaction of the electron and the proton with the inert gas atom is described by a model potential with polarizability and nonadiabatic terms. This potential allows us to obtain reliable values for the energies at different separations, in particular dissociation energy at equilibrium separation. It also provides an alternate approach to the usual two body analysis in terms of van der Waals type of potential, and an insight into the physical structure of the system. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1288373
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  • 4
    Electronic Resource
    Electronic Resource
    Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 2298-2305 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using simple wave functions based on the asymptotic behavior and on the binding energies of the valence electron, we have evaluated multipolar matrix elements. They allow us to obtain polarizabilities up to α12 of Li, Na, K, Rb, Cs, Be+, Mg+, Ca+, Sr+, Ba+, and dispersion coefficients of homonuclear and heteronuclear interactions from c6 to c24. Comparisons with previously determined low order quantities show that this approach is capable of yielding quite useful values for these quantities. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473089
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  • 5
    Electronic Resource
    Electronic Resource
    A perturbation theory calculation of the exchange energy of the HeH++ molecular ion (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8998-9009 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The problem of a heteronuclear one electron molecule with different nuclear charges z1 and z2 has been analyzed by a perturbation treatment. Starting from a homonuclear system in which each nucleus has the average charge (z1+z2)/2, the ±(z1−z2)/2 difference charges with opposing signs at the two nuclei are used as a perturbation. For HeH++ second-order perturbation calculations of the ground and first excited states are in very good agreement with exact calculations. The model predicts the correct behavior for R→0 and for R→∞ when there is no crossing of the energy levels. The electronic energies of ten low-lying excited states are also in good agreement with the exact numerical results. This analysis clarifies the role of exchange in a simple heteronuclear system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468027
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  • 6
    Electronic Resource
    Electronic Resource
    Interionic potentials in alkali halides (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 313-320 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Analytic expressions are obtained for the Coulomb and exchange energies in alkali halides, incorporating the correct asymptotic behavior of electron densities. We have also introduced suitable damping factors for the polarizability and van der Waals terms. This allows us to obtain accurate values for the potentials which are found to be conformal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452620
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  • 7
    Electronic Resource
    Electronic Resource
    Determination of polarizabilities and van der Waals constants (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 5067-5070 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Simple relations are obtained between polarizabilities and van der Waals constants, in terms of ionization energies. We also give expressions for quadrupolar polarizabilities in terms of electron densities. These enable us to obtain reliable values for quadrupolar polarizabilities and van der Waals constants C6 and C8.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450656
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  • 8
    Electronic Resource
    Electronic Resource
    Susceptibility and polarizability of atoms and ions (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5764-5771 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: With the help of some relations for the oscillator strengths and semiclassical relations, we have calculated diamagnetic susceptibilities and dipole polarizabilities for a large number of atoms and ions. We have also obtained simple expressions for susceptibility and polarizability in terms of ionization energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449654
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  • 9
    Electronic Resource
    Electronic Resource
    Multipolar polarizabilities and Rydberg states (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5772-5777 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have calculated multipolar polarizabilities for several atoms and ions, using some semiclassical relations and incorporating the correct asymptotic behavior in the electronic densities. We have also obtained simple expressions for penetration energies and nonadiabatic corrections which simplify the analysis of Rydberg states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449655
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  • 10
    Electronic Resource
    Electronic Resource
    Interionic potentials in multihalides (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5949-5956 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop perturbative expressions for the long-range and short-range interaction in a collection of ions. These are used to obtain the interionic potential in multihalides and deduce bond lengths, binding energies, bond angles, and force constants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453518
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