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  • 1
    Electronic Resource
    Electronic Resource
    Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3927-3933 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory on the attachment of very slow electrons to van der Waals clusters was developed on the basis of the electronic structure theory, and was applied to clarify the mechanism of the collisional electron transfer from a high-Rydberg atom to a CO2 cluster. The strong coupled electron–phonon model is found to afford a reasonable mechanism of the attachment. The equilibrium geometry of (CO2)N (2≤N≤13) clusters are determined and their vertical affinity levels are obtained by the DV-X α-transition state method. Using this information, as well as some plausible assumptions on the values of the coupling constants, the attachment cross section σ is evaluated as a function of the energy of the incident electron. The theory predicts the existence of the threshold cluster size for the attachment and a sharp decrease of σ with the energy, which are consistent with the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452946
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  • 2
    Electronic Resource
    Electronic Resource
    New pressure-induced structural transformations in silica obtained by computer simulation (1989)
    [s.l.] : Nature Publishing Group
    Nature 339 (1989), S. 209-211 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] The functional form of the interatomic potentials is expressed as1 x exp [(a, + dj - r)/(bt + bj)] - CtJ/r6 where r is the distance between the ith and the 7"th atoms, /o= 1 kcal A"1 mol"1, and the potential parameters used here are Q0 = -l.2 and Qsi = +2.4 in units of elementary charge, a0 = ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/339209a0
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  • 3
    Electronic Resource
    Electronic Resource
    Silica polymorphs (1989)
    [s.l.] : Nature Publishing Group
    Nature 340 (1989), S. 193-193 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] SIR-In the contents panel of Nature of 18 May 1989, an explanation of a paper1 on zeolite is accompanied by a figure that is, in fact, taken from our paper2 in the same issue on new crystal structures of silica (SiO2). Curiously, this inadvertent association reminds us of a notion that has been at ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/340193b0
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Quantum distribution of protons in solid molecular hydrogen at megabar pressures (2000)
    [s.l.] : Macmillian Magazines Ltd.
    Nature 404 (2000), S. 259-262 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Solid hydrogen, a simple system consisting only of protons and electrons, exhibits a variety of structural phase transitions at high pressures. Experimental studies based on static compression up to about 230 GPa revealed three relevant phases of solid molecular hydrogen: phase I ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/35005027
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of silica with a first-principles interatomic potential (1996)
    Springer
    Molecular engineering 6 (1996), S. 157-182 
    Details
    ISSN: 1572-8951
    Keywords: Ab initio pair potentials ; Molecular dynamics ; silical ; quartz ; cristobalite ; liquid silica ; phase transitions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00161726
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum state of muon and proton in crystalline silicon (1997)
    Springer
    Hyperfine interactions 105 (1997), S. 297-301 
    Details
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Quantum state and dynamics of muon and proton in crystalline silicon have been studied by solving one‐particle Schrödinger equations for the impurities. The ground state wavefunctions and energies are determined as a function of local distortion of the host Si lattice, where the Si–H interaction we used is that parameterized by Ramírez and Herrero following the results of earlier pseudopotential‐density‐functional calculation. It is shown that quantum zero‐point motion of muon induces an effective potential barrier between the tetrahedral‐symmetry (T) site and the bond‐center (BC) site, which ensures bistability of muonium states observed in experiments. It is also shown that, if we fully consider the quantum effect with the present model potential, the BC site becomes less stable than the T site on the contrary to the experiments and former theoretical calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1012671925647
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