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  • Atomic, Molecular and Optical Physics  (192)
  • Wiley-Blackwell  (192)
  • Blackwell Publishing Ltd
  • Institute of Physics
  • Nature Publishing Group
  • Oxford University Press
  • 1995-1999
  • 1975-1979  (192)
  • 1950-1954
  • 1977  (192)
Sammlung
Schlagwörter
Verlag/Herausgeber
  • Wiley-Blackwell  (192)
  • Blackwell Publishing Ltd
  • Institute of Physics
  • Nature Publishing Group
  • Oxford University Press
Erscheinungszeitraum
  • 1995-1999
  • 1975-1979  (192)
  • 1950-1954
Jahr
  • 1
    Digitale Medien
    Digitale Medien
    Lattice dynamics with second-neighbor interactions. III. Green's matrix (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 189-211 
    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 theory of pth-order singular differential equations is adaptable to the study of the system of recurrence relations occurring in the problem of a one-dimensional chain with pth-neighbor interactions. By using Green's formula, a mapping is defined between the space Vn of eigenvectors to the dynamical matrix and the symplectic space V2p of boundary conditions for the recurrence equations. The properties of the resolvent are obtained from an analysis of the solutions of a system of inhomogeneous equations and Green's matrix is constructed for the case of standard Sturm-Liouvilletype boundary conditions. The Weyl surface is discussed and its properties used for the construction of square summable sequences which in turn can be employed in expansion formulas. The generalization of Weyl's m-function in the second-order case (p = 1) becomes for p ≥ 2 a p × p matrix M(λ), where λ is a complex parameter. The imaginary part Im {M(λ)} is related to the spectral properties and serves as basis for the discussion of different concepts of spectral density for the normal modes of lattice dynamical problems. An important practical result is the equation M = -Ψa-1Φa valid in the limit point case, generalizing the corresponding second-order formula.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110202
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  • 2
    Digitale Medien
    Digitale Medien
    Electrostatic corrections to extended Hückel theory (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 271-276 
    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: An electrostatic correction to the energy of the EH method is deduced from the Hartree energy. A recent correction, due to Anderson and Hoffmann, is easily deduced as a particular case. Some calculations show how the correction can improve the description of stretching problems by EH calculations but poor results are obtained in bending and torsion problems.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110207
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  • 3
    Digitale Medien
    Digitale Medien
    A basis set investigation for the oxygen 1s ionization potential in H2O (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 317-324 
    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 basis set dependency of the core ionization potential of water was investigated for atomic optimized Cartesian Gaussian basis sets. Basis set parameters optimized for oxygen yielded better IP's than basis set parameters optimized for fluorine. Not much was gained by using different parameters for the ground state and for the 1s hole state.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110212
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  • 4
    Digitale Medien
    Digitale Medien
    A numerical integration scheme for iterative calculations on atomic systems (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 325-339 
    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 recursive numerical integration scheme based on the method of Clenshaw and Curtis is proposed for the efficient implementation of the variation-iteration procedure for the computation of approximate energies and wave functions for atomic systems. Extensive numerical tests are carried out to assess the accuracy and efficiency of the method and inaccuracies in some earlier calculations are pointed out.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110213
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  • 5
    Digitale Medien
    Digitale Medien
    Clebsch-Gordan coefficients for chains of groups of interest in quantum chemistry. II. The chain SU(2) ⊃ D′∞ ⊃ D′4 ⊃ D′2 (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 359-379 
    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 formalism described in the first paper of this series is applied to the chain SU(2) ⊃ D′∞ ⊃ D′4 ⊃ D′2, the covering of SO(3) ⊃ D∞ ⊃ D4 ⊃ D2. The state vectors (|αJaΓγ) adapted to each link of the chain under consideration and the corresponding coupling coefficients \documentclass{article}\pagestyle{empty}\begin{document}$ f\left( {\begin{array}{*{20}c} {J_1 } & {J_2 } & J \\ {a_1 \Gamma _1 \gamma _1 } & {a_2 \Gamma _2 \gamma _2 } & {a\Gamma \gamma } \\ \end{array}} \right) $\end{document} are given in analytical form. The material reported here is very convenient for a quantum-mechanical description of molecular and nuclear systems with linear, tetragonal, or orthorhombic symmetry. In this respect, we present an outline for its applications to the electronic and vibrational-rotational spectroscopy of molecular aggregates and to the rotational spectroscopy of molecules or nuclei. In addition, we briefly show how the material may simplify the second-order non-Lie subgroup type approach to the representation theory of SU(2).
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110216
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  • 6
    Digitale Medien
    Digitale Medien
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    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 transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 7
    Digitale Medien
    Digitale Medien
    The energetic effects of p, d, and f Gaussian polarization functions on closed-shell AHn oxygen and sulfur hydrides (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 441-450 
    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 series of LCAO-MO-SCF calculations, using various basis sets of Gaussian-type functions, has been made in order to study the effects of p, d, and f polarization functions for a 10-electron isoelectronic series of oxygen hydrides and for an 18-electron isoelectronic series of sulfur hydrides. Conclusions from these results suggest that meaningful proton affinities cannot be calculated without the inclusion of a d function on the heavy atom and a p function on the hydrogen atoms.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110308
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  • 8
    Digitale Medien
    Digitale Medien
    Masthead (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977) 
    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.560110401
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  • 9
    Digitale Medien
    Digitale Medien
    Two-parameter ω-technique for MO calculations (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 759-766 
    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 two-parameter ω-technique for MO calculations is proposed. The parameters ω and ω′ are chosen empirically to obtain a good agreement between calculated and observed bond lengths. The method amounts to an inclusion of the effect of nearest-neighbour electronic repulsion integrals into the conventional ω-technique.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110508
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  • 10
    Digitale Medien
    Digitale Medien
    The convex structure of electrons (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 907-916 
    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.560110604
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