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  • Atomic, Molecular and Optical Physics  (291)
  • Wiley-Blackwell  (291)
  • Molecular Diversity Preservation International (MDPI)
  • 1980-1984  (291)
  • 1981  (291)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (291)
  • Molecular Diversity Preservation International (MDPI)
Years
  • 1980-1984  (291)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Analysis of molecular orbital wave functions in terms of valence bond functions for molecular fragments. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 259-269 
    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 method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of VB functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190207
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  • 2
    Electronic Resource
    Electronic Resource
    Generation of generalized branching diagram spin functions by Schmidt orthogonalization of spin-paired functions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 413-426 
    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 generalized branching diagram (GBD) spin representation is defined as the method of sequentially coupling together a number of subsystem spin eigenfunctions using the general rules of angular momentum coupling. It is shown that any GBD representation may also be obtained by Schmidt orthogonalizing a set of cannonical spin-paired (SP) functions, provided the SP basis is suitably ordered. The ordering procedure used is well suited to computer implementation. This is a generalization of results known in the literature for the Yamanouchi-Kotani and for the Serber spin representations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190305
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  • 3
    Electronic Resource
    Electronic Resource
    Addendum to “variational principle for obtaining approximate analytical solutions of the temperature-perturbed Thomas-Fermi equation for compressed atoms” (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 477-481 
    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: In the present work the total energy of a Ne atom at T = 0 K is calculated as a function of a spherical container radius. The calculation is based on the Thomas-Fermi (TF) equation, which is solved approximately by an equivalent variational principle. The effect of an approximate exchange correction on the variational TF energy values is investigated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190310
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  • 4
    Electronic Resource
    Electronic Resource
    Erratum (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 489-489 
    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.560190313
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  • 5
    Electronic Resource
    Electronic Resource
    Hypervirial analysis of enclosed quantum mechanical systems. I. Dirichlet boundary conditions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 521-532 
    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: Diagonal hypervirial relations are applied to enclosed one-dimensional systems when wave functions obey Dirichlet boundary conditions. A general formula for the energy is derived and it shows a striking difference with the usual formulas through an “extra” term. It constitutes a generalization of previous ones for the virial theorem when there exist nonusual boundary conditions. The values obtained are compared with other approximate methods. Several extensions are proposed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190406
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  • 6
    Electronic Resource
    Electronic Resource
    Exact formulas for overlap integrals of Slater-type orbitals with equal screening constants (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 567-574 
    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: Exact formulas for 147 overlap integrals between Slater-type orbitals with equal screening constants are presented in the most simplified form. This represents all combinations of orbitals with quantum numbers: 1 ≤ N ≤ 5, 0 ≤ L ≤ 3, and M ≤ L. The formulas are automatically generated by computer using the “C-matrix” single-center expansion method. There are no limitations to the applicability of this method to orbitals of higher quantum numbers.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190410
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  • 7
    Electronic Resource
    Electronic Resource
    Additivity of resonance energy in benzenoid hydrocarbons (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 593-609 
    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 simple method is described for the calculation of resonance energies (RE) of linear acenes based on their number of Kekulé structures. The values obtained for the first five linear acenes are used to graph-theoretically calculate RES of a wide variety of benzenoid hydrocarbons. Excellent linear relationships are found between RES and each of A-II, graph-theoretical (GT), Hess-Schaad (HS), and Dewar resonance energies (SCF). These relations apply to 42 hydrocarbons and lead to the following equations: A-II = 0.084RE + 0.080 (0.9999); GT = 0.072RE + 0. 135 (0.9832); HS = 0. 106RE + 0. 169 (0.9889); and SCF = 0.316RE + 0. 166 (0.9899). Correlation coefficients are shown in parentheses. A linear relation also exists between RES and the square roots of the wavelengths of the UV spectra of hydrocarbons of the linear acenes and phene series. Least-squares analysis of the data leads to the following equation: RE= 0.412(λ)½ -15.479, with a correlation coefficient equal to 0.9903, in which λ is the wavelength of the β band of the UV spectra of these hydrocarbons. The method predicts no resonance energies for both open chain polyenes and the radialenes.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190413
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  • 8
    Electronic Resource
    Electronic Resource
    Direct calculation of resonant states in reactive scattering. Application to linear triatomic systems (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 611-635 
    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 direct method for calculating resonant states in reactive scattering is suggested, permitting us to obtain the characteristics of multichannel resonances (partial width amplitudes). The method is based on the construction of a Laurent expansion of the scattering matrix S(∊ -iΓ/2) in the complex plane. The position of the poles of the S matrix are derived by solving the dynamical problem with complex energy values. The residue at the pole gives all the information concerning the partial widths. The method is applied to a linear triatomic reactive scattering problem. The properties of the resonant states in the H + H2 system are calculated as an example. Two broad resonances are found which have not been reported in previous calculations. The interference of overlapping resonances is shown to have a profound effect on the energy dependence of the transition probabilities.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190414
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  • 9
    Electronic Resource
    Electronic Resource
    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981) 
    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.560190501
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  • 10
    Electronic Resource
    Electronic Resource
    A scaled “one-electron Hamiltonian” model for open-shell LCAO-MO-SCF calculations (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 735-743 
    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: An approximate technique of generating orthonormality-constrained one-electron orbitals for the description of open-shell systems is suggested. The “off-diagonal Lagrangian-multiplier problem” is circumvented by using a common potential for both the closed- and open-shell electrons. This common potential is generated by a scaling of the usual exchange potential of Hartree-Fock theory. The problem of choosing an appropriate scaling parameter (μ) is considered from both variational and perturbative points of view. The relationship of the present method with some other approximate open-shell theories is explored. The numerical results of computations carried out at the semiempirical MO level are presented in order to bring to light the dependence of computed molecular properties on the magnitude of the scaling parameter.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190504
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