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  • 1
    Electronic Resource
    Electronic Resource
    Triangulo cluster molecules of cobalt(0) and nickel(0) containing trimethylphosphine and carbonyl ligands: syntheses, properties, and x-ray structures (1992)
    s.l. : American Chemical Society
    Organometallics 11 (1992), S. 2912-2916 
    Details
    ISSN: 1520-6041
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/om00044a035
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  • 2
    Electronic Resource
    Electronic Resource
    Interaction energy anisotropy of the pyrrole dimer: ab initio theoretical study (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 319-324 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Pyrrole dimer ; Weak molecular interactions ; Perturbation theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The van der Waals pyrrole dimer is studied using supermolecular and perturbation ab initio treatment with inclusion of correlation energy. The influence of selected geometry variations on the interaction energy components is investigated. Our calculations verified the minimum on the potential energy surface deduced from microwave spectra. Its stability is possibly related not to the extremal values of the selected interaction energy contributions but its physical origin is connected with the delicate equilibrium between the repulsive and attractive forces. Any structure variation connected with the extremal attraction energy is more than compensated for by the repulsion energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050447
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  • 3
    Electronic Resource
    Electronic Resource
    CNDO studies of Y-Ba-Cu-O superconductors I. Comparative study of CuO n polyhedra (1992)
    Springer
    Czechoslovak journal of physics 42 (1992), S. 191-200 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Electronic structure of CuO n q clusters (n=2, 4, 5) is calculated in experimental geometries of YBa2Cu3O6 and YBa2Cu3O7 for various formal oxidation states of Cu modelled by total cluster charges,q, both by non-relativistic and by quasi-relativistic CNDO and INDO methods. The results for standard Cu (d10s1p0) as well as for nonstandard Cu (d9s2p0) reference configurations are compared from the point of view of the Cu oxidation state. Cu (III) oxidation state seems to be improbable.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01606369
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure of high-temperature superconductors II. La-Ba-Cu-O systems (1996)
    Springer
    Czechoslovak journal of physics 46 (1996), S. 503-507 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Electronic structure of La2−x Ba x CuO4 superconductors has been studied. Model systems La10CuO 22 −12 , La10cuO 14 +4 and LagBaCuO 14 +3 with various Ba positions have been investigated using the quasirelativistic INDO molecular orbital method. The oxidation state of copper atoms corresponds to Cu(II). The influence of Ba/La substitution on copper atoms is much lower than on their oxygen ligands sphere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01690897
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  • 5
    Electronic Resource
    Electronic Resource
    Jahn-teller effect for eight-atom clusters (1991)
    Springer
    Czechoslovak journal of physics 41 (1991), S. 593-598 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Stationary points of adiabatic potential surface of Si8 clusters calculated by SINDO1 method are studied in terms of the Jahn-Teller effect.O h andD d symmetries are explained as a consequence of non-Jahn-Teller forces.D 2d,C 2v andC s symmetries are the end points of descent routes according to the theory of step-by-step descent in symmetry. The results of epikernel principle are incorrect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01599025
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  • 6
    Electronic Resource
    Electronic Resource
    CNDO studies of Y-Ba-Cu-O superconductors V. Co/Cu substitution (1996)
    Springer
    Czechoslovak journal of physics 46 (1996), S. 873-880 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Electronic properties of [Co n Cu3−n O12]−17 and [Ba8Co n Cu3−n O12]−1 model clusters (n=0–3) are investigated using CNDO molecular orbital method. Our results well reproduce the trends of experimental data on Cu-O bond lengths and supposed negative charge transfer from central Cu(1)O chains to lateral Cu(2)O2 planes with increasing Co content.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01742457
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  • 7
    Electronic Resource
    Electronic Resource
    Jahn-Teller distortions of icosahedral complexes (1990)
    Springer
    Czechoslovak journal of physics 40 (1990), S. 1177-1184 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Classification of the stable symmetries of Jahn-Teller systems ofI h parent group is elaborated for triply, fourfold and fivefold degenerate electronic states with integer spin and for fourfold and sixfold degenerate ones with non-integer spin. The results produced by the epikernel principle and by the method of step-by-step descent in symmetry connected with degenerate states splitting are compared. The results obtained on the basis of epikernel principle are incomplete and may even be incorrect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01605047
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  • 8
    Electronic Resource
    Electronic Resource
    On electronic structure of H2 in palladium (1992)
    Springer
    Czechoslovak journal of physics 42 (1992), S. 439-446 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Using quasi-relativistic CNDO method the electronic structure of1[Pd14 ...n H]q clusters (n=0 or 2) with various total charges, q, is investigated for various H-H configurations. All systems are more stable for q=−2 than for q=0. Lower unit cell dimensions cause the energy stabilization of the H-H subsystem, the dihydrogen charge is more positive and the H-H bond is stronger. The results on electronic structure calculations indicate the existence of higher electron states with significant shifts of energy minima.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01598741
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  • 9
    Electronic Resource
    Electronic Resource
    CNDO studies of Y-Ba-Cu-O superconductors II. Simple models of YBa2Cu3Ox (1992)
    Springer
    Czechoslovak journal of physics 42 (1992), S. 201-207 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The electronic structure of YBa2Cu3Ox (x=6 and 7) is investigated using the CNDO molecular orbital method. Electronic structures of model clusters [Cu3O10]−15, [Ba8Cu3O10]+1, [Y8Cu3O10]+9 of the non-superconducting (x=6) and [Cu3O12]−17, [Ba8Cu3O12]−1, [Y8Cu3O12]+7 of the superconducting (x=7) phases are compared. Y and Ba layers cause a considerable electron density transfer from the central Cu(1) region.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01606370
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  • 10
    Electronic Resource
    Electronic Resource
    CNDO studies of Y-Ba-Cu-O superconductors III. The axial oxygen position (1993)
    Springer
    Czechoslovak journal of physics 43 (1993), S. 569-574 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The dependence of electronic properties of [Cu3O12]−17, [Ba8Cu3O12]−1 and [Y8Cu3O12]+7 model clusters on the axial oxygen positions, O(2), are investigated using quasi-relativistic CNDO/1 molecular orbital method. No evidence of the double-well potential of the Jahn-Teller type is found. Barium layer lowers the sensibility of O(2) electron properties to the Cu-O(2) stretching.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01589741
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