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  • Articles: DFG German National Licenses  (12)
  • 1990-1994  (11)
  • 1940-1944  (1)
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  • Articles: DFG German National Licenses  (12)
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  • 1
    Electronic Resource
    Electronic Resource
    Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program numol (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9216-9221 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gradient corrected density functionals yield average errors in the ionization potentials of 0.3–0.8 eV. The average errors in the dissociation energies of the diatomic cations are similar to the corresponding errors of the neutral molecules, i.e., 0.2–0.6 eV. The wrong behavior of the potential curves of the dimer cations at large distances calculated with these functionals does not affect the accuracy of De.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463297
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1360-1366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quasirelativistic and nonrelativistic 10-valence-electron pseudopotentials for Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH+, and MH2 are compared with all-electron and 2-valence-electron pseudopotential calculations with and without core-polarization potentials. The 10-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n−1)-d orbitals. All higher-level calculations show SrH2 and BaH2 to be bent with angles of ∼140° and 120°, respectively, while CaH2 is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electron pseudopotential approach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH2 and BaH2. Even at the Hartree–Fock level of theory 10-valence-electron pseudopotential calculations given reasonable angles when the potential-energy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance of f functions also are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459993
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 7535-7542 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present nonrelativistic and quasirelativistic energy-adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]-Gaussian-type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self-consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite-difference all-electron results. Large-scale multiconfiguration self-consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled-pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low-lying electronic states of thorium monoxide are also reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466847
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Pseudopotential investigations on the molecules, copper silicides and stannides (1990)
    s.l. : American Chemical Society
    Inorganic chemistry 29 (1990), S. 860-868 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00329a057
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Eine Schnellmethode zur Fleckfieberdiagnose (1944)
    Springer
    Journal of molecular medicine 23 (1944), S. 276-277 
    Details
    ISSN: 1432-1440
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02157100
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    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
    Keywords: Pseudopotentials ; Spin-orbit operator ; Transition metals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114537
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    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
    Keywords: Pseudopotentials ; Transition metals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112848
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    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
    Keywords: Lanthanoid elements ; Pseudopotentials ; Ligand field model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112983
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Quantum chemical investigations of the latent image formation (1990)
    Springer
    The European physical journal 15 (1990), S. 79-86 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40 ; 82.65
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: 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).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01436914
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Pseudopotential calculations for methyl compounds of zinc and magnesium (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1029-1037 
    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: Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH3)n (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110905
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    Paper (German National Licenses)
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