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  • 1
    Electronic Resource
    Electronic Resource
    Cr—Cr Multiple bonding in binuclear complexes (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 425-436 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple analysis of the bonding between the d orbitals in binuclear complexes of chromium indicate that the usual multiple bond picture used to describe these systems is incomplete. This analysis is fairly general and depends only on the symmetry of these complexes and the rather weak coupling between the 3d orbitals on the two metal centers. A series of INDO calculations on Cr2Cl8-4 and Cr2(CH3)8-4 are reported, and suggest that the dominant description of the bonding is one of two Cr atoms antiferromagnetically coupled. Although this description properly accounts for the eclipsed versus staggered conformations found for these systems, the calculated bond length is too long. An analysis of the components of the wave function suggests that the role of multiple bonded structures (configurations) may be small but is important in its influence in shifting the very flat potential energy surfaces to shorter Cr—Cr distances.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230211
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio Hartree-Fock and multiple-scattering Xα calculation of the g factors for CuF2 (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1271-1278 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio Hartree-Fock and multiple-scattering wave functions are calculated for linear CuF2. These wave functions are used to calculate the spin-orbit coupling in a new way where the neglect of two- and many-center terms is avoided and where experimental or calculated spin-orbit coupling constants for the atomic ions are used. The calculated value of g is too small by the MSXα method and too large by the ab initio method, indicating too much 3d-L interaction in the MSXα case and too little in the ab initio case.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180512
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  • 3
    Electronic Resource
    Electronic Resource
    Extension of SINDO1 to transition metal compounds (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 85-92 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The semiempirical MO method SINDO1, originally suitable for first- and second-row atoms, is extended to transition metals from scandium to zinc. The core Hamiltonian elements in a symmetrically orthogonalized atomic orbital (OAO) basis set are modified and the parameters are optimized to reproduce the experimental geometries, heats of formation, and ionization potentials. An application of the method to a selected number of molecules, as well as a comparison between calculated and experimental data is reported.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130111
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