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  • 1
    Electronic Resource
    Electronic Resource
    Comments on de Bruijn's criticisms on the paper entitled “an improved LCAO SCF method for three-dimensional solids” (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 401-402 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550419
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  • 2
    Electronic Resource
    Electronic Resource
    An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 1-23 
    Details
    ISSN: 1432-2234
    Keywords: SCFLCAO method for solids ; Polyethylene ; Graphite ; Diamond ; Boron Nitride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An improved semi-empirical self-consistent scheme is described for calculating the band structures of three-dimensional solids. The basic level is that of CNDO theory. The non-orthogonality of the Bloch functions is recognised and allowance is made for all degrees of involvement of the overlap matrix. The calculation of the electron-repulsion integrals is formulated in a way suitable for solid-state problems. The method is tested on the standard systems; polyethylene, graphite, diamond, and hexagonal and cubic boron nitride. It is found that the valence band properties are satisfactorily reproduced. For optical spectra a configurational interaction scheme is required.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547993
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  • 3
    Electronic Resource
    Electronic Resource
    The electronic structure of polymers by the FSGO (Floating Spherical Gaussian Orbital) method (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 43-51 
    Details
    ISSN: 1432-2234
    Keywords: Floating Spherical Gaussian Orbitals ; Band structure calculations ; Polyethylene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Non-empirical band-structure calculations have been performed on polyethylene using two basis sets introduced by Christoffersen. Both basis sets had to be optimised with respect to the carbon-carbon framework bond in order to yield solutions within the nearest-neighbour approximations. The valence bands of polyethylene are well reproduced by both basis sets whilst the conduction bands are only in fair agreement with those produced by conventional gaussian calculations. The use of the “unsplit” basis set was considered unsatisfactory for the representation of the core bands. The effect of increasing the number of interacting unit cells on the energy terms is discussed. Some of the energy terms converge when five unit cells are used and almost all of the terms reach a constant value when nine unit cells are employed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547995
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic band structures and electronic properties of some substituted linear polyenes (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 257-283 
    Details
    ISSN: 1432-2234
    Keywords: Linear polyenes ; Band structure ; Transport properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A series of linear polyenes having the side groups, Cl, Me, CN, Ph, and —PhOMe, has been studied by a self-consistent LCAO tight-binding method. It is found that, with normal bond lengths, several of these materials are predicted to be electronic conductors in the solid state. This property is lost, however, when the lattice vector is increased. Of particular interest are the phenyl- and phenoxy-substituted compounds where the rings form conducting paths by transannular overlap. Energy transfer and the effects of disorder and segmental rotation of the backbone are also considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553577
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic band structures and electronic properties of some substituted linear polyenes (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 257-283 
    Details
    ISSN: 1432-2234
    Keywords: Linear polyenes ; Band structure ; Transport properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A series of linear polyenes having the side groups, Cl, Me, CN, Ph, and —PhOMe, has been studied by a self-consistent LCAO tight-binding method. It is found that, with normal bond lengths, several of these materials are predicted to be electronic conductors in the solid state. This property is lost, however, when the lattice vector is increased. Of particular interest are the phenyl- and phenoxy-substituted compounds where the rings form conducting paths by transannular overlap. Energy transfer and the effects of disorder and segmental rotation of the backbone are also considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02426903
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  • 6
    Electronic Resource
    Electronic Resource
    Book review (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 209-209 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552540
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  • 7
    Electronic Resource
    Electronic Resource
    The band structures and magnetic properties of some transition-metal monophosphides I. Scandium phosphide (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 555-568 
    Details
    ISSN: 1432-2234
    Keywords: Band Structure ; Binary phosphides ; Electronic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An improved method is described for the calculation of the band structures and density of states for three-dimensional solids. It is based on an LCAO-TB method. The method is applied to the scandium phosphide crystal. This material is calculated to be a semiconductor with a small band gap.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552849
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  • 8
    Electronic Resource
    Electronic Resource
    The band structure and magnetic properties of some transition-metal phosphides. II. V, Cr, and Mn monophosphides (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 569-583 
    Details
    ISSN: 1432-2234
    Keywords: Band structure ; Binary phosphides ; Magnetic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The band structures and density of states for VP, CrP, and MnP are calculated by an LCAO-TB method. The results allow interpretation of the metallic nature of the materials, the trend in magnetic properties observed, and the bonding in such binary phosphides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552850
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  • 9
    Electronic Resource
    Electronic Resource
    Systematicab initio calculations on one- and three-dimensional polyethylene (1978)
    Springer
    Theoretical chemistry accounts 50 (1978), S. 193-209 
    Details
    ISSN: 1432-2234
    Keywords: Polyethylene, energy band structures and electron distribution of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structure of polyethylene has been re-examined using Gaussian basis sets in anab initio solid-state method. Previous calculations were shown to possess a minor error in unit-cell coordinates and were corrected. Six basis sets were used and the results compared within the nearest-neighbour approximation. The effect on the calculation of increasing the number of interacting unit cells to five was studied. The latter produces no significant change in the C-H polarity; the overall conduction band width remains essentially the same but the Koopmans' ionization potential is displaced more towards the experimental value. An investigation was made into the effects of neighbouring strands on a central filament. We find that the Point Charge Perturbation model is a useful one in this context and yields a realistic interstrand distance. This is dominated by the hydrogen atoms. It is essentially unaffected by extension of the perturbing field to second neighbour strands.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00632191
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  • 10
    Electronic Resource
    Electronic Resource
    The electronic structures of polymeric beryllium hydride and polymeric boron hydride (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 163-172 
    Details
    ISSN: 1432-2234
    Keywords: BeH2 and BH2 polymers ; Energy band structures in polymeric BeH2 and BH2
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The band structure of linear polymeric beryllium hydride is here calculated by anab initio technique. The doubly-degenerate valence band has π symmetry and is composed of a berylliump orbital and an antisymmetric combination of the appropriate hydrogen 1s orbitals. The Koopmans' ionization potential is calculated to be 16.1 eV and the direct band gap, found atX, is 15.2 eV. The charge distribution shows an electron drift of approximately 0.15 electrons from beryllium to the hydrogen atoms. The total energy calculation indicates that polymeric beryllium hydride is more stable than the monomer while polymeric boron hydride is less stable than the monomeric species. From the polymeric boron hydride system, an alternating-bond model is more stable than a symmetric bond model. The energy band structures of both models reveal that electron delocalization along the polymer chain is weak.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554099
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