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  • 1
    Electronic Resource
    Electronic Resource
    Isomers of S7O2: A Simulated Annealing Study (1994)
    s.l. : American Chemical Society
    Inorganic chemistry 33 (1994), S. 1340-1343 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00085a021
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  • 2
    Electronic Resource
    Electronic Resource
    Structure, bonding, and dynamics in heterocyclic sulfur-selenium molecules, SexSy (1990)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 112 (1990), S. 2590-2596 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00163a018
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  • 3
    Electronic Resource
    Electronic Resource
    Energy surfaces and structure of S7O (1989)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 111 (1989), S. 825-828 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00185a006
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  • 4
    Electronic Resource
    Electronic Resource
    Structure of phosphorus clusters using simulated annealing—P2 to P8 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6710-6721 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The geometries of low-lying isomers of phosphorus clusters P2 to P8 have been calculated using a density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The structures and vibration frequencies are in excellent agreement with experiment in those cases (P2, P4) where spectroscopic data are available. A roof-shaped tetramer is a prominent structural unit in low-lying states of P5, P6, P7, and P8. Contrary to widespread belief, the most stable isomer of P8 is not cubic, but the "wedge'' or "cradle'' structure found as a structural unit in violet (monoclinic, Hittorf) phosphorus. The energetic ordering and geometrical shapes of the P8 isomers show striking analogies to the corresponding valence-isoelectronic hydrocarbons (CH)8 cubane, cuneane, and 2,2':4,4'-bis-(bicyclobutyl). The bonding and structural trends in phosphorus clusters are discussed in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458306
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  • 5
    Electronic Resource
    Electronic Resource
    Structure of sulfur clusters using simulated annealing: S2 to S13 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6823-6835 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground state geometries of sulfur clusters S2 to S13 have been calculated using a parameter-free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The results are in good agreement with available experimental data, and should provide reliable predictions where detailed measurements are lacking (n=3,4,5,9). The bonding trends are discussed in detail. The MD-DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455356
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  • 6
    Electronic Resource
    Electronic Resource
    Sulfur and selenium helices: Structure and electronic properties (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2652-2658 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional calculations of the energy surfaces of infinite helical chains of selenium have been performed for a wide range of geometries using the parameter-free local density approximation. The results are compared with our earlier calculations for the sulfur helix S∞ for which the calculated ground state geometry is in good agreement with experiment. The energy surfaces of both molecules are flat over large regions of configuration space—consistent with the extreme flexibility of these molecules—and are characterized by a variety of local minima and saddle points. Stretching each molecule results in planar zig-zag and linear geometries with overlapping conduction bands. The energy differences between helical and planar minima are small (∼0.2 eV).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453992
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  • 7
    Electronic Resource
    Electronic Resource
    Energy surfaces of low-lying states of O3 and SO2 (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 325-332 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional calculations have been performed for the energy surfaces of the ground states (x 1A1) and low-lying excited states (1 3B1, 1 3B2, 1 1B1, 1 1B2) of O3 and SO2. Vertical excitation energies for the 1 3A2 and 1 1A2 states have also been calculated. The agreement with available experimental information is qualitatively better than for Hartree–Fock calculations and comparable to the predictions of configuration interaction calculations. Plots of the geometry dependence of the one-electron eigenvalues (Walsh diagrams) give insight into the similarities and differences between the bonds in O3 and SO2. Calculations have also been performed for the ground state of SO. Dissociation energies in O2, O3, SO, and SO2 are overestimated by ∼2 eV, a consequence of the local density approximation used for the exchange-correlation energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448804
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  • 8
    Electronic Resource
    Electronic Resource
    Reply to "Comment: On the equilibrium of Hg2 molecule'' (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 2622-2622 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449262
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  • 9
    Electronic Resource
    Electronic Resource
    Density functional study of carbonic acid clusters (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6571-6575 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional calculations on carbonic acid H2CO3 are extended to clusters of up to five such units. The most stable forms are the linear, hydrogen-bonded analogs of the dimer with anti–anti orientation. We calculate structures and vibration frequencies, as well as the energy required to bend and stretch the linear isomers. Linear chains of up to ∼20 units should be favored over ring structures, and they have a tensile strength reminiscent of chains of water molecules. We also discuss planar, nonlinear structures as well as three-dimensional isomers. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481229
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  • 10
    Electronic Resource
    Electronic Resource
    Energy surfaces of low-lying states of C3 (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 5078-5083 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional calculations have been performed for the energy surfaces of the ground state [1Σ+g(1A1)] and low-lying excited states [3Πu(3B1,3A1), 3Πg(3B2,3A2), 1Πu, 1Πg] of the C3 molecule. The experimental geometries and symmetric stretch frequencies of 1A1 and 1Πu states are reproduced well, and there is good agreement with CI calculations for the triplet states. The energy surface of the ground state is described qualitatively better than by CI calculations and does not show the unusual square-well form found in Hartree–Fock calculations. The splitting of the Born–Oppenheimer surfaces in the Π states (Renner–Teller effect) is discussed, and the qualitative features of the bonding presented in terms of the geometry dependence of the one-electron eigenvalues (Walsh diagrams). Together with earlier results for C2, the calculations provide insight into the unique features of the C–C bond.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448629
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