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  • 1
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5829-5835 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters—orbital exponents and contraction coefficients—have been determined by minimization of atomic self-consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.
    Materialart: Digitale Medien
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 7085-7095 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Na3O has been generated by reacting preformed sodium clusters with O2 and N2O in a crossed beam pickup arrangement. This "superalkali" species was probed by photodepletion spectroscopy coupled with one-photon ionization mass spectroscopy to yield: (i) a first measure of visible/NIR region photodissociation cross sections showing several broad absorption features, (ii) a rough determination of the ground state dissociation energy (1.48±0.04 eV), as well as (iii) a remeasurement of the ionization potential (3.69±0.15 eV). The experimental investigations were supplemented by quantum chemical ab initio calculations employing coupled-cluster methods for ground and excited states of Na3O. Experiment and theory are in good agreement, allowing a tentative assignment of the Na3O depletion spectrum while providing further evidence for the computed D3h ground state. Observed and calculated dipole-allowed electronic transitions are discussed in terms of the unusual electronic structure of this nominally one excess-electron species. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 3
    Publikationsdatum: 2015-01-01
    Beschreibung: We report on order–disorder related band gap changes in Cu 2 ZnSn(S,Se) 4 solar cells which are induced by post-annealing. The band gap changes of the absorber are detected utilizing electroreflectance and analyzed by comparison with predictions of the stochastic Vineyard model. This yields a critical temperature of T C = 195   ° C above which the Cu 2 ZnSn(S,Se) 4 absorber layer is entirely disordered within the Cu–Zn layers of the kesterite unit cell. The temporal evolution of the band gap during annealing shows that the equilibrium value is reached on a timescale in the order of hours, depending on the annealing temperature. In contrast to other experimental techniques, electroreflectance precisely measures the band gap and is not influenced by defect-mediated radiative recombination.
    Print ISSN: 0003-6951
    Digitale ISSN: 1077-3118
    Thema: Physik
    Standort Signatur Einschränkungen Verfügbarkeit
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