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  • 1
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 123-141 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Spin-orbit operator ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114537
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  • 2
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os) (1991)
    Springer
    Theoretical chemistry accounts 78 (1991), S. 247-266 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Recently published nonrelativistic and quasirelativistic energy-adjustedab initio pseudopotentials representing the M(Z−28)+ cores of the second row transition metal atoms and the M(Z−60)+ cores of the third row transition metal atoms have been tested in SCF, CI(SD) and CEPA1 calculations of the spectroscopic constants (R e ,D e , and ω e ) of the ground states of the neutral and singly charged silver and gold dimers, and in state averaged CASSCF and multi-reference CI(SD) calculations of the spectroscopic constants (R e ,D e , ω e , μ e , ∂μ/∂R). Comparison is made with experimental and reliable theoretical data where available; in the case of the hydrides, additional calculations with pseudopotentials published by other groups have been made for comparison.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01112848
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  • 3
    Digitale Medien
    Digitale Medien
    A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 441-450 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Lanthanoid elements ; Pseudopotentials ; Ligand field model
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Improved energy-adjusted quasirelativistic pseudopotentials for lanthanoid atoms with fixed valency are presented and tested in molecular calculations for CeO, CeF, EuO, GdO, YbO, and YbF. The pseudopotential calculations treat the lanthanoid 4f shell as part of the core and yield accurate estimates for average bond lengths, vibrational frequencies and dissociation energies of all states belonging to a superconfiguration. Information for each individual state of the considered superconfiguration may be obtained from subsequent ligand field model calculations. The results of this combined pseudo-potential and ligand field approach (PPLFT) are compared to more accurate calculations with ab initio pseudopotentials that include the lanthanoid 4f orbitals explicitly in the valence shell and to available experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01112983
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  • 4
    Digitale Medien
    Digitale Medien
    Energy-adjusted pseudopotentials for the rare earth elements (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00528565
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  • 5
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1990)
    Springer
    The European physical journal 15 (1990), S. 79-86 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The alternating process of adsorption of Ag+ and trapping of a photoelectron on a (100) AgBr surface is investigated by quantum chemical calculations. The results give some insight into the initial steps of the photographic process (absorption of two photons which lead to the formation of a sublatent image).
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01436914
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  • 6
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 193-198 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.15 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Having studied free silver clusters by quantum chemical calculations we now present a method to take into account the influence of a silver halide surface on adsorbed silver clusters. The model for the surface will be a silver halide cluster as frozen crystal section. The interactions are discussed in detail; a new bromide pseudopotential may be of special interest. Results with this method will be given in subsequent papers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01384605
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  • 7
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 287-292 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The adsorption of Ag+ and Ag on a (100) AgBr surface is investigated. Interstitial subsurface sites and incomplete surfaces (with ledges and kinks) are also considered. Equilibrium geometries, adsorption energies and ionization potentials have been calculated. Migration of neutral Ag on the surface and crystal growth of AgBr are discussed, and a comparison with other theoretical results is given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01436676
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