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  • 1
    Digitale Medien
    Digitale Medien
    Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project (2001)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 290-303 
    Details
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: This electron-density study on corundum (α-Al2O3) is part of the Multipole Refinement Project supported by the IUCr Commission on Charge, Spin and Momentum Densities. For this purpose, eight different data sets (two experimental and six theoretical) were chosen from which the electron density was derived by multipolar refinement (using the MOLLY program). The two experimental data sets were collected on a conventional CAD4 and at ESRF, ID11 with a CCD detector, respectively. The theoretical data sets consist of static, dynamic, static noisy and dynamic noisy moduli of structure factors calculated at the Hartree–Fock (HF) and density functional theory (DFT) levels. Comparisons of deformation and residual densities show that the multipolar analysis works satisfactorily but also indicate some drawbacks in the refinement. Some solutions and improvements during the refinements are proposed like contraction or expansion of the inner atomic shells or increasing the order of the spherical harmonic expansion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1107/S0108767300018626
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  • 2
    Digitale Medien
    Digitale Medien
    Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 169-178 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360208
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  • 3
    Digitale Medien
    Digitale Medien
    Ab initio calculations of the second dynamic hyperpolarizability of LiH by means of Floquet theory approach (2001)
    Springer
    The European physical journal 15 (2001), S. 199-208 
    Details
    ISSN: 1434-6079
    Schlagwort(e): PACS. 31.15.Ar Ab initio calculations – 31.25.Nj Electron correlation calculations for diatomic molecules – 33.15.Kr Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility – 42.65.An Optical susceptibility, hyperpolarizability
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract: Floquet theory is used to describe the response of a molecule to applied radiation electric field. The method of ab initio calculation of frequency dependent (hyper)polarizabilities based on combination of perturbation theory with the finite field method has been developed. Electron correlation is taken into account by means of the CIPSI algorithm. The total wave function expansion involves spectral, pseudo-spectral states and polynomial terms. The developed approach is applied to the calculation of the second hyperpolarizability of the lithium hydride molecule subjected to the superposition of harmonic and static electric fields. The method can be used to calculate the higher order nonlinear properties of molecules.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s100530170166
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  • 4
    Digitale Medien
    Digitale Medien
    Ab initio calculation of excited state dipole polarizability - Application to the first 1, 3 Σ + g,u states of Li 2 (2001)
    Springer
    The European physical journal 17 (2001), S. 329-335 
    Details
    ISSN: 1434-6079
    Schlagwort(e): PACS. 31.15.Ar Ab initio calculations – 31.50.Df Potential energy surfaces for excited electronic states – 33.15.Kr Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract: Firstly, imaginary frequency-dependent dipole polarizabilities of Li in its 2 S ground state and the first 2 P excited state are calculated from a time-dependent gauge-invariant method using effective core pseudo-potentials and the multi-configuration one-electron wave function. C6 dispersion coefficients of the 2 s + 2 s and 2 s + 2 p dissociations are deduced and also compared with all-electron values. Then, static polarizabilities of Li2 in its ground and first excited 1, 3 Σ + g,u states are obtained at interatomic distance corresponding to the energy minimum of each state.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s100530170007
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