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  • 1985-1989  (7)
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  • 1
    Electronic Resource
    Electronic Resource
    Energy-adjusted ab initio pseudopotentials for the rare earth elements (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1730-1734 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials substituting the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth elements Ce through Yb have been generated. Excitation and ionization energies from numerical pseudopotential calculations differ by less than 0.1 eV from corresponding numerical all–electron results. The pseudopotentials for Ce have been tested in molecular calculations for the 3Φ ground state of CeO. The derived spectroscopic constants from quasirelativistic pseudopotential CI(SD) calculations including Davidson's correction (Re=1.827 A(ring), De=6.95 eV, ωe=834 cm−1) are in good agreement with experimental values (Re=1.820 A(ring), De=8.19 eV, ωe=862 cm−1).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456066
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    Paper (German National Licenses)
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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio pseudopotential study of the first row transition metal monoxides and iron monohydride (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2123-2131 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Spectroscopic constants for the ground states of the first row transition metal monoxides and iron monohydride have been determined from SCF and CI(SD) calculations using energy-adjusted ab initio pseudopotentials representing the Ne-like X(Z−10)+ cores of the transition metals. For iron monoxide and iron monohydride excited states have also been investigated and electron affinities have been determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452110
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Energy-adjusted ab initio pseudopotentials for the first row transition elements (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 866-872 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic and quasirelativistic ab-initio pseudopotentials representing the Ne-like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]-GTO valence basis sets for use in molecular calculations have been generated. Excitation and ionization energies of the low lying states of Sc through Zn from numerical HF- as well as SCF- and CI(SD)-pseudopotential calculations using the derived basis sets differ by less than 0.1 eV from corresponding all-electron results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452288
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Energy-adjusted pseudopotentials for the rare earth elements (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Rare earth elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528565
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 369-387 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Rare earth elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526695
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    Paper (German National Licenses)
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  • 7
    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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