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  • Articles  (60)
  • Inorganic Chemistry  (37)
  • Atomic, Molecular and Optical Physics  (14)
  • Physical Chemistry  (9)
  • Gas chromatography
  • Wiley-Blackwell  (60)
  • 1975-1979  (60)
  • 1977  (60)
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  • Articles  (60)
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  • Wiley-Blackwell  (60)
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  • 1975-1979  (60)
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  • 1
    Electronic Resource
    Electronic Resource
    Coupled Hartree-Fock calculation of static dipole polarizations of open-shell ions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 1-9 
    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 this paper static dipole polarizabilities and shielding factors of 3p open-shell atomic systems from A1 to C1 are presented using coupled Hartree-Fock theory in the Roothaan scheme. The calculation was made for the ground as well as for some valence excited states of the ions. A variational approach was adopted to obtain the polarizability values and the results are compared with the existing data wherever possible. The shielding factor values are in good agreement with the theoretical N/Z ratio.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120102
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  • 2
    Electronic Resource
    Electronic Resource
    Rotational invariance of INDO theories including d-orbitals into the basis set (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 705-713 
    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: It is proved that in general the INDO approximation to the full Roothaan theory does not lead to expressions which are invariant under a rotation of local atomic axes. However, when only s- and p-functions are used in the atomic basis set, the equations obtained are invariant due to the special properties of the p-functions. When d-orbitals are included into the basis set, rotational invariance is lost but can be restored if a supplementary approximation is introduced.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110502
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  • 3
    Electronic Resource
    Electronic Resource
    Gold-Komplexe von Diphosphinomethanen, III. AuII-Verbindungen durch oxidative Addition von Halogen (1977)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 110 (1977), S. 2758-2764 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Gold Complexes of Diphosphinomethanes, III. AuII Compounds by Means of Oxidative Addition of HalogenOxidative addition of halogen to the 1:2 complexes of bis(diphenylphosphino)methane and -propane with AuCl (1a, 5) leads to products which are formulated partly as AuI/AuIII compounds (2a, b), but partly also as true AuII derivatives (6a, b). The addition of iodine to the AuI complex yields an adduct of the type 4. For the characterisation of the largely insoluble materials, infrared, Mössbauer, and ESCA spectroscopy have been employed.
    Notes: Durch oxidative Addition von Halogen an 1:2-Komplexe von Bis(diphenylphosphino)methan und -propan mit AuCl (1a, 5) entstehen Produkte, die teilweise als AuI/AuIII-Verbindungen (2a, b), teilweise aber auch als echte AuII-Derivate zu formulieren sind (6a, b). Die Anlagerung von Iod an den AuI-Komplex liefert nur ein Addukt vom Typ 4. Zur Charakterisierung der fast ausnahmslos unlöslichen Substanzen wurden die Infrarot-, Mössbauer-und ESCA-Spektroskopie herangezogen.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19771100811
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  • 4
    Electronic Resource
    Electronic Resource
    Abfangreaktionen kurzlebiger Radikale, XV. Zum Mechanismus des induzierten radikalischen Zerfalls (SH2-Reaktion) von Peroxycarbonsäure-estern (1977)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 110 (1977), S. 1628-1635 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Reactions of Short-Life Radicals, XV. Mechanism of the Induced Radical Degradation (SH2.Reaction) of Esters of Peroxycarboxylic AcidsBy means of carbonyl-18O labeling it is shown that the tert-butyl ester of perbenzoic acid (1) is attacked by stannyl radicals R3Sn· predominantly or, more probably, exclusively at the peroxide O-atom connected to the acyl moiety, giving stannyl esters of the benzoic acid 2 via an SH2-reaction. A subsequent exchange of the labeled O-atoms (2 ⇌ 3) may occur, but it is hindered in the sequence R = Me 〈 Et 〈 Bu 〈 Ph. Stannyl esters of carboxylic acids exchange their stannyl moieties with stannyl radicals at once even at 20°C, also with organotin hydrides (following a non-radical mechanism). Trityl radicals have only a very weak inducing effect on the decomposition of unlabeled 1: τ½ = 9.4 h instead of 17.2 h at 102°C. With dibutyl ether τ½ = 0.95 h at 100°C. A mechanism like that with R3Sn· has been established by labeling of 1.
    Notes: Durch Carbonyl-18O-Markierung im Perbenzoesäure-tert-butylester (1) wurde festgestellt, daß Stannyl-Radikale R3Sn· bei der zu Benzoesäure-stannylestern 2 führenden SH2-Reaktion zumindest überwiegend, wahrscheinlich ausschließlich am acylseitigen O-Atom der Peroxidbrücke angreifen. Ein nachträglicher Austausch der Markierung (2 ⇌ 3) kann auftreten, ist jedoch erschwert in der Reihe R = Me 〈 Et 〈 Bu 〈 Ph. Carbonsäure-stannylester tauschen ihre Stannylreste sofort schon bei 20°C mit Stannyl-Radikalen aus, ebenso mit Organozinnhydriden (hier nichtradikalisch). Trityl-Radikale induzieren den Zerfall von nichtmarkierter Verbindung 1 nur sehr schwach: τ½ = 9.4 h statt 17.2 h bei 102°C. Dibutylether erzielt τ½ = 0.95 h bei 100°C. Markierung in 1 erwies einen gleichen Mechanismus wie bei R3Sn·.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19771100506
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  • 5
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 6
    Electronic Resource
    Electronic Resource
    Electron momentum distributions from valence-bond wave functions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 105-113 
    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: Momentum densities obtained from the Heitler-London (HL) wave functions for diatomic molecules and those from the corresponding valence-bond (VB) wave functions including ionic terms are compared. In each case they shown maxima in the direction perpendicular to the bond. However, the dependence of momentum densities on mutual orientations of the two electronic momenta is quite complex in the latter case. The improvement in the Compton profile on including the ionic terms is illustrated with the example of H2. The momentum denmsities obtained from the VB wave function constructed from orthogonalized atomic orbitals (OAO) have also been examined. The HL wave function with OAOS leads to the same momentum distribution as the repulsive state HL wave function constructed from overlapping AOS.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120110
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  • 7
    Electronic Resource
    Electronic Resource
    On invariance requirements in approximate SCF MO Theory (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 215-223 
    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 invariance question int he CNDO and INDO levels of approximation is discussed with particular reference to one-center and two-center two-electron integrals and rotation of molecule-fixed coordinate axes. It is shown that asufficient condition for rotational invariance for the cone-center two-electron integrals is Jμμ = Jμμ, +2Kμμ, where J and K are the Coulomb and exchange integrals over orbitals μ μ′ with the same azimuthal quantum number. CNDO and INDO procedures, which explicitly employ Löwdin's orthogonalized basis set of atomic ortbitals (OAO) and differentiate between s-, p-, and d-orbitals on an atom in calculating various integrals, have also been examined in relation to the rotational invariance requirement. An expression which satisfies rotational invariance for two-electron Coulomb repulsion integrals over OAOS is also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120117
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  • 8
    Electronic Resource
    Electronic Resource
    Relativistic molecular orbitals for the double group D3h (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 695-700 
    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: Relativistic symmetry orbitals are given for the double group D3h. For atomic orbitals at the symmetry center a general expression is presented. The atomic orbitals of the s, p½, and p3/2 variety outside the center are also considered. The representation matrices are given in explicit form.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110412
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  • 9
    Electronic Resource
    Electronic Resource
    Uniform quality gaussian basis sets for organo-silicon compounds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 247-254 
    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: By applying the powerful direct optimization technique of conjugate gradients as adapted for the optimization of an open shell energy functional, a uniformly balanced (15s 10p) Gaussian basis set was obtained for the silicon atom. The quality of this basis set, as defined in terms of “exponent forces” or energy gradient |g|, is compatible with the quality of suitably chosen (10s 5p) carbon and (5s) hydrogen basis sets. Contractions better than double zeta were determined for all three bases of Si, C, and H. Using the primitive and contracted bases, ab initio SCF MO calculations were carried out on molecules of SiH4, CH4, and H2. Some of the computed results obtained for H2C = SiH2 are also included as an illustration for organo-silicon compounds.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120203
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  • 10
    Electronic Resource
    Electronic Resource
    Investigation of the convergence of an expansion of the screening-charge density for impurity ions in semiconductors (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 335-342 
    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 theories of the potential of an impurity ion in semiconductors, the common starting point is an expansion of the Fermi-Dirac integral F1/2 appearing in the screening-charge density. In the present paper, a formal test of the convergence of the series for F1/2 is carried out. The results show that, in the physically important limits of complete degeneracy and complete nondegeneracy, respectively, the series for F1/2 do converge. This establishes the validity of nonlinear Poisson equations for the impurity-ion potential, which can be solved approximately by making use of a variational principle.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120210
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