ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Wiley-Blackwell
  • 11
    Electronic Resource
    Electronic Resource
    Study of the muffin-tin approximation in the multiple-scattering method (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1021-1031 
    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 consider the effects of a non-muffin-tin charge density in the multiple-scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, the parametrized density reproduces the true density very well. In a numerical study of the electronic configuration of the CH4 molecule, we show that the non-muffin-tin density may shift the one-electron energies by as much as 1 eV and the total energy by as much as 1 Ry.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160508
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 12
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 13
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 14
    Electronic Resource
    Electronic Resource
    Application of the variational cellular method to semiconductors: The ZnS caseThis work was supported by FAPESP, CNPq, and FINEP, Brazilian agencies. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 313-323 
    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 have developed a new version of the variational cellular method for the calculation of the electronic structure of polyatomic systems. It is a very attractive method for large systems, such as solids and large molecules, and capable of giving calculated results with a degree of precision at least as good as those obtained by Hartree-Fock calculations. We are now improving the method by the introduction of crystalline boundary conditions with the intention to apply it to the study of impurities in semiconductors. The results for the ZnS clusters simulating the pure crystal show that the method leads to a fairly consistent description of the bulk electronic structure.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300729
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 15
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 16
    Electronic Resource
    Electronic Resource
    Variational cellular method for polyatomic molecules: SF6This work had support from the Fundação de amparo à Pesquisa do Estado de São Paulo (FAPESP). (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 85-101 
    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: This is the third paper on the cellular method for polyatomic systems. We show how to deal with nonspherical Coulomb potentials. We also show how to modify the variational expression for the energy eigenvalues so as to obtain a faster convergence in the angular momentum series for the wavefunctions. We apply both techniques to the self-consistent calculation of SF6. Contrary to what we obtained in CH4 and SiH4, the cellular method cannot yield the correct equilibrium interatomic distance in the present case. The calculated ionization potentials are in the correct order but are all shifted by 2-3 eV. This shift is attributed to the wrong expression for exchange correlation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280107
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 17
    Electronic Resource
    Electronic Resource
    The hydrogen molecule for a two-dimensional system (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 661-661 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280512
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 18
    Electronic Resource
    Electronic Resource
    Interacting donors in the optical absorption of semiconductors (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 21-24 
    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 theoretical prediction of the absorption coefficients of shallow donor pairs in uncompensated doped semiconductors has been performed within the framework of the Alternant Molecular Orbital method. The interaction between the lattice and the electronic excitation is well understood in terms of the Frank-Condon model. Calculations for the value of the electron-LO phonon interaction parameter S have been extended to include the donor pair excitation. The model has been applied for Si:P and Ge:P.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340806
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 19
    Electronic Resource
    Electronic Resource
    A theoretical study to a polarization catastrophe in doped semiconductors (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 411-418 
    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 theoretical prediction of the absorption spectra in n-doped semiconductors due to donor pairs is extended further to investigate its contribution to the refractive index of phosphorus-doped silicon. Such a contribution yields a polarization catastrophe at the metal-nonmetal transition. The alternant molecular orbital with a many-valley character of the host material is used in the calculation. The results show good agreement with experiments.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382441
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 20
    Electronic Resource
    Electronic Resource
    Principal component analysis of dipole moment derivative signs of chloroform (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 885-890 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The use of principal components as a basis for a graphical procedure to analyze polar tensor data is proposed. Molecular orbital and experimental polar tensor data for all possible sign combinations of the ∂p/∂Qj of CHCl3 and CDCl3 are represented graphically as principal component scores facilitating sign selection for the ∂p/∂Qj. The graphs are particularly useful in analyzing an apparent conflict in ∂p/∂Qj sign choices based on the isotopic invariance criterion and molecular orbital results for the A1 symmetry species of these molecules. The numerical impacts of individual sign ambiguities for the ∂p/∂Qj on the polar tensor data are measured by the variances associated with the principal components. Assuming the ∂p/∂Qj sign sets with indeterminate signs provide replicated results for the polar tensor elements, their errors are estimated and compared with errors obtained previously by propagating intensity uncertainties through the polar tensor equations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120715
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...