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  • 1
    Digitale Medien
    Digitale Medien
    Conductivity in quasi-one-dimensional organic metals. A new approach (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 2223-2231 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A new model for the electric conductivity in quasi-one-dimensional organic metals is proposed. The conductivity is attributed to electron hopping between the separate segments of the one-dimensional donor stacks. The metalliclike behavior of the conductivity at the room temperature as well the low temperature conductivity maximum are explained. The relation of the model with the Anderson's confinement hypothesis is briefly discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.466520
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  • 2
    Digitale Medien
    Digitale Medien
    Paramagnetic contribution to the magnetic susceptibility of Bechgaard salts (1992)
    Springer
    Il nuovo cimento della Società Italiana di Fisica 14 (1992), S. 833-842 
    Details
    ISSN: 0392-6737
    Schlagwort(e): Diamagnetism and paramagnetism ; Electron states in low-dimensional structures (including quantum wells, superlattices, layer stuctures, and intercalation compounds)
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Summary The crystal of Bechgaard salt (TMTSF)2X) is considered as a system of defect-bounded finite-length fragments of the TMTSF stacks. The paramagnetic contribution χspin to the susceptibility of the system arises due to the thermal population of the triplet excited states of the fragments and considerably increases with temperature in accordance with experiment. The unusual dependence of the pressure fractional derivative of χspin on temperature is explained as well. For the average fragment length flowing to infinity our expression for χspin transforms into the known Pauli formula and becomes temperature independent.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02456687
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  • 3
    Digitale Medien
    Digitale Medien
    Electronic structure of high π-electron systems (graphite, polyacene, cumulene) (1969)
    Springer
    Theoretical chemistry accounts 13 (1969), S. 115-124 
    Details
    ISSN: 1432-2234
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Zusammenfassung Die Elektronenstruktur von Graphit, Polyacen und Cumulen wurden mittels einer verallgemeinerten Hartree-Fock-Methode berechnet, wobei Elektronen mit verschiedenem Spin verschiedene Orbitale besetzen können.
    Kurzfassung: Résumé Les structures électroniques du graphite, du polyacène et du cumulène sont calculées par la méthode de Hartree-Fock généralisée, ou des électrons de spin différent occupent des orbitales moléculaires différentes.
    Notizen: Abstract The electronic structure of graphite, polyacene and cumulene are calculated by a generalised Hartree-Fock method, where electrons with different spins occupy different molecular Orbitals.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00533435
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  • 4
    Digitale Medien
    Digitale Medien
    Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 389-416 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Electronic structure ; Transition metal complexes ; d-d-excitation spectra ; Effective Hamiltonian
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary A semiempirical effective Hamiltonian treatment is proposed for transition metal complexes, taking into accountd-electron correlations, weak covalency of the metal-ligand bonds and the electronic structure of the ligand sphere. The technique uses the variation wave function which differs from the usual Hartree-Fock antisymmetrized product of molecular orbitals extended over the whole complex. The scheme is implemented and parameters describing the metal-ligand interactions are adjusted to reproduced-d-excitation spectra of a number of octahedral MF 6 4− (M=Mn, Fe, Co, Ni) anions, Mn(FH) 6 2+ cation, CoCl 6 4− anion, and a tetrahedral CoCl 4 2− anion. The values of the parameters are reasonable, thus confirming the validity of the proposed scheme.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113064
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  • 5
    Digitale Medien
    Digitale Medien
    Intermolecular interactions in the ethylene dimer according to perturbation theory in the CNDO/2 approximation with a new formula for the resonance integral (1984)
    Springer
    Theoretical and experimental chemistry 20 (1984), S. 365-372 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00516569
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  • 6
    Digitale Medien
    Digitale Medien
    Investigation of the intermolecular interaction in the ethylene dimer by a modified CNDO method (1985)
    Springer
    Theoretical and experimental chemistry 21 (1985), S. 505-512 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The interaction energy of the ethylene dimer has been calculated for two orientations of the molecules in a modified CNDO method with consideration of the superposition error of the basis set. A comparison with the results of perturbationtheory calculations and nonempirical calculations has been made. The satisfactory agreement between these results and a significant improvement over the CNDO/2 method has been noted.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00944082
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  • 7
    Digitale Medien
    Digitale Medien
    On the different types of states of a one dimensional system of electrons in the Hartree-Fock method (1990)
    Springer
    Theoretical and experimental chemistry 25 (1990), S. 475-481 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract We consider the different types of ground states of one-dimensional lattice gas of electrons. Interactions between electrons on the same lattice point and on neighboring lattice points are taken into account. The treatment is based on Hartree-Fock approximation for an unbounded system. Regions of the parameter space of the electron-electron interaction are found corresponding to the existence of mixed solutions (i.e., diagonal and nondiagonal long-range order are present stimultaneously). It is shown that the ground state of the system always corresponds to one of the pure types of order (only diagonal or only nondiagonal long-range order) and that diagonal order is present in the ground state. Conditions for the stability of the pure solutions against various perturbations are found.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00529960
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  • 8
    Digitale Medien
    Digitale Medien
    Calculation of catalytic activity of transition metal complexes (1989)
    Springer
    Theoretical and experimental chemistry 24 (1989), S. 388-395 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A method is proposed for calculation of the catalytic activity of the complexes of transition metals. An effective Hamiltonian describing the behavior of the reagents in the presence of the catalyst is formulated, and a catalytic activity index tan2 ϕ is introduced. The isomerization of quadricyclane to norbornadiene is considered. It is shown that the index in the case of the catalytically active low-spin complex CoTPP is two orders of magnitude larger than in the case of the catalytically inactive high-spin complex MnTPP and the analogous Fe(III)TPP and MnPc complexes.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00535111
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  • 9
    Digitale Medien
    Digitale Medien
    Electronic structure of long polyene ions (1990)
    Springer
    Theoretical and experimental chemistry 25 (1990), S. 366-371 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The ionization potentials, densities of the one-electron states, and distribution of the charge have been calculated in the π-electronic approximation for linear polyene ions containing up to 100 carbon atoms. The role of the electrostatic interaction in these systems has been discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00530426
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  • 10
    Digitale Medien
    Digitale Medien
    Electronic structure of long molecules with conjugated bonds (1967)
    Springer
    Theoretical and experimental chemistry 3 (1967), S. 245-248 
    Details
    ISSN: 1573-935X
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The π-electron system in a long molecule of the polyene type was calculated according to the Hartree-Fock self-consistent field method in which electrons with different spins are located on different molecular orbitals. The ground state of the π-electron system in a long molecule is found to be antiferromagnetic and possesses a gap in the one-particle excitation spectrum. The calculated value of the first π-electron transition as a function of the number of atoms in the polyene chain is in good agreement with experiment.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01112374
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