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  • Atomic, Molecular and Optical Physics  (6)
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  • 1
    Digitale Medien
    Digitale Medien
    Stationarity of resonant pole trajectories in complex scaling (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 383-391 
    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: A reciprocity theorem relating the real parameters η and α that define the complex scaling transformation r →η reiα in the theory of complex scaling for resonant states is demonstrated. The virial theorem is used in connection with the stationarity of the pole trajectory. The Stark broadening in the hydrogen atom using a basis set generated by Rayleigh-Schrödinger perturbation theory is treated as an example.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140407
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  • 2
    Digitale Medien
    Digitale Medien
    Continuum contribution to polarizabilities and scaling (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 985-991 
    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 role of the continuum, so important in ground-state properties, is known to be less important and may even be negligible in the computation of polarizabilities and other higher negative moments of the oscillator strength distribution. This can be rationalized in terms of the solutions of the inhomogeneous equation generating the moments as an alternative to the dominating first term in an eigenfunction expansion. This leads in a natural form to the approximation Fφ0(1 + w(r)) for the perturbed wave function where 1 + w(r) represents a nonuniform scaling of the unperturbed function φ0.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560160505
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  • 3
    Digitale Medien
    Digitale Medien
    Correlated calculations of the electron affinity of HC2 (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 199-205 
    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: Many-body perturbation theory, configuration interaction, and coupled-cluster methods are used with different basis sets to analyze the role of correlation and basis set size effects on the calculated electron affinity of HC2. Utilizing an extended basis set consisting of 83 contracted Gaussian-type orbitals, a CCD calculation gives the value of 3.21 eV for the adiabatic electron affinity of HC2 in excellent agreement with a previous theoretical result of 3.18 eV obtained by eighth-order perturbation theory and in good agreement with the experimental result of 2.94 ±0.10 eV Partial inclusion of single excitations, up to the fourth-order level [CCD + S-MBPT(4)] improves the above theoretical result of 3.21 eV to 3.15 eV. The stability of the results with respect to further increase of the basis set size and the amount of correlation corrections is briefly analyzed.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340823
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  • 4
    Digitale Medien
    Digitale Medien
    Many-body studies of the structure and spectra of CO3 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 759-760 
    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
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320779
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  • 5
    Digitale Medien
    Digitale Medien
    A comparison of different many-body perturbation theory calculations of the ground state of SiS (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 395-401 
    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: A comparison of different many-body perturbation theory (MBPT) calculations of the ground state rotational and vibrational constants of SiS is made. The calculations are performed up to the complete fourth-order MBPT level, and in all cases two basis sets are utilized. The results of the third-order and some incomplete fourth-order calculations are in good agreement, but the complete fourth-order is among the worst as compared with the experimental data. Analysis of the different contributions to the calculated correlation eneriges points towards the necessity of including even higher-order terms of the(MBPT) expansion.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560330503
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  • 6
    Digitale Medien
    Digitale Medien
    Extreme electron correlation effects on the electric properties of atomic anionsThis work was supported by CNPq and FAPESP (Brazil). (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 265-270 
    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 contribution of the electron correlation effects to the calculated dipole polarizability and hyper-polarizability of the first-row atomic anions is calculated and analyzed. It is shown that the total correlation contribution to the dipole hyperpolarizability is extremely large with the Hartree-Fock model accounting for only a small fraction of the accurate result. The linear and, more pronounced, the nonlinear response of atomic anions to the application of an electric field emphatically shows the effects of the correlated motion of the electrons. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560520828
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