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  • Electronic Resource  (7)
  • 1985-1989  (7)
  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 109 (1987), S. 710-714 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 26 (1987), S. 2598-2603 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1789-1797 
    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 method for the calculation of the electronic structure of molecules has been developed. The principal approximations involve freezing of the atomic core orbitals, description of the core-valence interactions by density matrix expansion techniques, and the enforcement of the core-valence orthogonality by auxiliary bases and projection operator techniques. The general principle in the approximations is their stepwise execution. Each approximation can be separately relaxed and tested for reliability. The developed computational techniques have been described. A detailed analysis for the approximations is given for LiH. Other molecular test calculations include HCl, H2S, H2Se, and H2S2 molecules. The results demonstrate the suitability of the method for molecular studies.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 471-481 
    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 interaction range analysis of electronic structures has been developed with density matrix approximation techniques. A successive error analysis of electronic interaction of differing ranges reveals clear pattrns. Aromatic hydrocarbons and heterocycles are used as examples. The developed technique is proposed to be used as an illustrative tool for the description of delocalization and as a guide for studies where delocalized systems are modeled by small subsystems.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 25 (1987), S. 3241-3253 
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The interaction between AlEt3 and silyl ethers, PhnSi(OMe)4-n (n = 0-3), was followed by 13C- and 29Si-NMR techniques in conditions close to those typical for an olefin polymerization reaction with supported Ziegler-Natta catalysts (A1Et3:silyl ether ratios from 1 to 10, temperature range 25-75°C). A1Et3 and silyl ethers form instantaneously at ambient temperature a donor-acceptor complex, which is stable at a 1:1 molar ratio. In the presence of excess A1Et3 the complex decomposes via a mechanism consisting, in the case of PhSi(OMe)3, of five consecutive steps: alternating complexation and ether reductions with the formation of alkylated silyl ethers, Ph(Et)nSi(OMe)3-n (n = 1,2), and dialkyl-aluminum alkoxides, (Et2A1OMe3)n (n = 2,3). The rate of decomposition was enhanced by the increasing number of methoxy groups present in the silyl ether, heating, or a high A1Et3:silyl ether ratio. The decomposition was not inhibited by the presence of 1-hexene.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 581-590 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hartree-Fock valence calculations have been used to study small ZnxSy, (x,y = 1-13), clusters. The aim was to develop surface models for chemisorption processes on zinc sulfide. The calculations show that proper models should have closed ring systems with x = y. The description of the adsorption site is not very critical to the size of the cluster. The coordination to the nearest neighbors is more critical and must be described accurately. The electronic structure was shown to be localized and a minimal basis set treatment gives a qualitative picture of energy and electronic structure trends. Zinc chloride is calculated to chemisorb to a surface sulfur atom with an adsorption energy of 395 to 570 kJ/mol depending on the size of the surface model and on the basis set of the valence orbitals. The adsorption geometry is found bent and virtually independent on the modelling parameters. The calculations predict free rotation of the adsorbate. The study suggests that calculations even at the simplest level are sufficient to give a qualitative picture of the zinc chloride adsorption on zinc sulfide.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 658-662 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A theoretical study of homocyclic sulfur species S6, S7, and S8 was carried out using a molecular valence method involving stepwise approximations for orthogonality and core-valence interactions. The valence shell orbitals are described at the minimal basis level. The geometries of the molecules are predicted well as compared with other theoretical studies and the experimental values. The slight overestimation of the SS bond length is typical to the nonpolarized basis sets. The energies of the valence orbitals are well in accord with the conventional all-electron ab initio results. The trend in the stabilities of the three molecules is discussed. The present method provides an attractive possibility to study homocyclic and heterocyclic systems involving heavier chalcogens with no increase of the computing time.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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