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  • 1985-1989  (4)
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  • 1985-1989  (4)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Comparison of ab initio and semiempirical pseudopotentials for Ca in calculations for CaO (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 6348-6351 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two recently reported pseudopotentials, an ab initio and a semiempirical one, both simulating the Ar-like core of the Ca atom, are compared in calculations for CaO. While the former pseudopotential leads to a collapse of the molecule in the X 1Σ+ ground state, such a collapse does not occur with the latter one. The reasons for this discrepancy are discussed and are attributed mainly to differences in the treatment of the higher l components of the pseudopotentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452420
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Comment on "A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption'' (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 913-913 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In recent SCF calculations for M5CO clusters (M=Cu, Ni, Al), Bagus et al. found that serious errors arise when pseudopotentials are introduced for the Cu and Ni atoms. Using the Cu pseudopotential and basis set given by Bagus et al., in SCF/CI calculations for Cu2, we find that serious errors arise indeed, but that the bulk of these errors can be eliminated by (i) a proper account of core–core interaction and (ii) enlargement of the basis set.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449460
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ground-state properties of alkali dimers XY (X, Y=Li to Cs) (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 5007-5012 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs). Results are given for ground-state spectroscopic constants. The maximum deviations from accurate experimental data are 0.03 A(ring) for Re, 0.02 eV for De, 4 cm−1 for ωe, 0.02 eV for ionization energies, and 0.1 D for dipole moments. Predictions are made for a number of experimentally uncertain or unknown values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450649
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular properties of FeCO as derived from AB initio molecular orbital calculations (1987)
    Springer
    Hyperfine interactions 36 (1987), S. 39-58 
    Details
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We have performed ab initio all-electron and pseudopotential MO calculations on FeCO with varying degrees of sophistication in the basis sets as well as in the calculational procedures. Basis sets with at least double zeta representation for valence orbitals as well as inclusion of correlation corrections in the MO calculations are the minimum requirements in order to arrive at a clear decision about the electronic ground state of FeCO. In contradiction to the suggestion given by Guenzburger et al. [23] we derive from total energy considerations and from comparing experimental and calculated C−O stretching force constants that the ground state is a spin-quintet (5∑−) and not a spin-triplet. Our calculated quadrupole splitting for MO equilibrium geometry of FeCO5∑− deviates by about 25% from the value which was observed by Peden et al. [1] for FeCO in solid noble gas. However, the calculated electronic configuration of iron within FeCO5∑− of about 3d6.44s0.8 is far from 3d64s2, which approximately is expected for FeCO when comparing isomer shifts of FeCO and Fe, both matrix-isolated in solid noble gas, i.e. −0.60 mm/s and −0.75 mm/s, respectively. Thus, at the moment the question remains open to what extent the molecular properties of FeCO are affected by the solid noble gas matrix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02396847
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    Paper (German National Licenses)
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