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  • 1
    Electronic Resource
    Electronic Resource
    Note on the generation of Gaussian bases for pseudopotential calculations (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 821-824 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross-section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Self-Consistent APW-k · p method. II. Application to NaCl (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 933-949 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The self-consistent APW-k · p method is utilized to obtain the band structure of NaCl in the “muffin-tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200417
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  • 3
    Electronic Resource
    Electronic Resource
    The variational alternant molecular orbital method for 3-D and 2-D hydrogen molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 685-694 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Variational alternant molecular orbital method (VAMO) is described and applied to the case of three-dimensional and two-dimensional hydrogen molecules. The energies of the electron system are obtained, together with the equilibrium distances of the molecules. The intergrals equivelent to the Slater's integrals of the nonvariational method are described. Applications of this method to realizable systems are described.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300511
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  • 4
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340823
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  • 5
    Electronic Resource
    Electronic Resource
    Self-Consistent APW-k · p method. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 681-691 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A first principles method based on an APW-k · p band structure calculation is derived in order to obtain the self-consistent eigenenergies, crystal potential, and electronic density. The simplicity and extensions of the method are discussed, including comparison with the results obtained by the use of the Chadi and Cohen special points technique.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190419
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  • 6
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330503
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