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  • Transition metals  (2)
  • 13.10.+q  (1)
  • 31.15  (1)
  • 1
    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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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    Evidence for a resonance in positron-electron scattering at 810 keV centre-of-mass Energy (1988)
    Springer
    The European physical journal 330 (1988), S. 173-181 
    Details
    ISSN: 1434-601X
    Keywords: 13.10.+q ; 12.20.Fv ; 14.80.Pb
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A monoenergetic positron (e +) beam (ΔT/T〈5·10−4) from the Stuttgart pelletron accelerator and a 4.6 mg/cm2 Be target has been employed to investigatee + e −scattering in the MeV region in a large solid angle with high statistics by means of a novel positionsensitive detector system. Superimposed on the Bhabha scattering, a structure has been found at ane + kinetic energy of 2263 keV (810 keV excitation energy in thee + e −rest frame). From the energy-integrated resonance cross-section of $$\sigma _{res} \cdot \Gamma _{res}^{e^ + e^ - } $$ ≅30 b·eV (c.m.) and the standard resonance cross-section we estimate partial resonance widths $$\Gamma _{res}^{e^ + e^ - } $$ ≅72 meV or 24 meV for total angular momenta J=0 or J=1, respectively. The structure, which has not been predicted within the framework of quantum electrodynamics, coincides with one of the sum energies of the correlatede + e −lines observed in heavy-ion collisions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01293393
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 193-198 
    Details
    ISSN: 1434-6079
    Keywords: 31.15 ; 36.40 ; 82.65
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01384605
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    Paper (German National Licenses)
    Fulltext
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