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  • 1
    Electronic Resource
    Electronic Resource
    Band-structure effects in the spin relaxation of conduction electrons (invited) (1999)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 85 (1999), S. 5075-5079 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Spin relaxation of conduction electrons in metals is significantly influenced by the Fermi surface topology. Electrons near Brillouin zone boundaries, special symmetry points, or accidental degeneracy lines have spin flip rates much higher than an average electron. A realistic calculation and analytical estimates show that these regions dominate the spin relaxation, explaining why polyvalent metals have much higher spin relaxation rates (up to three orders of magnitude) than similar monovalent metals. This suggests that spin relaxation in metals can be tailored by band-structure modifications like doping, alloying, reducing the dimensionality, etc. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.370095
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  • 2
    Electronic Resource
    Electronic Resource
    MCSCF calculations of NMR spin–spin coupling constant of the HF molecule (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 4143-4152 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dependence of spin–spin NMR coupling constants on the basis set and electron correlation has been investigated for the hydrogen fluoride using Hartree–Fock (HF-SCF) and multiconfigurational self-consistent field (MCSCF) wave functions. The effect of the size, contraction, and tight s-type, augmented and polarization functions in the basis sets is analyzed. MCSCF wave functions with different number of active orbitals and excited electrons were used within the frozen-core approximation and with all-electron calculations. The correlation effect associated with the core electrons is not negligible. An approximation to determine spin–spin coupling constants at high level of electron correlation and reduced computational cost is applied satisfactorily. The best calculated and estimated 1JFH couplings are 544.20 and 536.63 Hz, respectively, with all electron correlation. Both values agree with the experimental one within the error bars (525±20 Hz). © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480996
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  • 3
    Electronic Resource
    Electronic Resource
    Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8168-8181 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dependence of spin–spin nuclear magnetic resonance (NMR) coupling constants on the basis set and electron correlation has been investigated in methane using Hartree–Fock and multiconfigurational self-consistent field wave functions (HF-SCF and MCSCF). The effect of the size, contraction, and tight s functions of the basis sets is analyzed. Some suggestions about the contraction scheme are indicated. MCSCF wave functions with different numbers of active orbitals and different numbers of excited electrons were used. An approximation to determine spin–spin coupling constants at a high level of electron correlation from three calculations with a smaller level of correlation and reduced computational cost is investigated. The best calculated 1JCH and 2JHH couplings are 120.63 and −13.23 Hz, respectively, which are 0.24 and 1.24 Hz smaller than those experimentally obtained for the equilibrium geometry. The remaining error in these coupling constants can be attributed mainly to correlation and not to basis set effects. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477678
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