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  • 1995-1999
  • 1990-1994  (2.078)
  • 1992  (2.078)
  • Biochemistry and Biotechnology  (808)
  • Chemical Engineering  (688)
  • Computational Chemistry and Molecular Modeling  (582)
  • Nuclear reactions
Materialart
Erscheinungszeitraum
  • 1995-1999
  • 1990-1994  (2.078)
Jahr
Schlagwörter
  • 1
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A study of simultaneous acoustic and rheometric (dynamic mechanical) measurements of the epoxy curing process is undertaken to assess the validity of using acoustic cure-monitoring sensors for process control. Our results demonstrate that the acoustic technique provides a sensitive means for monitoring the cure of neat epoxy over the entire cure cycle. The acoustic modulus calculated from the shear velocity qualitatively tracks the mechanically measured dynamic modulus and correctly ranks the stiffness of two epoxy compositions. When the frequency difference is accounted for, using time-temperature superposition of the dynamic mechanical measurements, quantitative agreement between the acoustic and mechanical moduli for fully cured epoxy resins is also quite good.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 467-474 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The grafting of maleic anhydride (MAH) on high density polyethylene in a counter-rotating twin screw extruder has been studied. As the reaction kinetics appear to be affected by mass transfer, good micro mixing in the extruder is important. Due to the competing mechanisms of increasing mixing and decreasing residence times at increasing screw speed, and due to the complicated reaction scheme, various non-linearities exist that are prohibitive for simple optimization rules. The interaction diagram presented in this paper for a twin screw extruder as a MAH grafting reactor can be used for better understanding of the influence of the extruder parameters on the reaction process.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 488-493 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Gear pump assisted extrusion is becoming popular in the plastics processing industries. The growth has been tremendous since 1980. In this study, the benefits of gear pump assisted extrusion, especially in single screw applications, is critically reviewed, and a method of predicting the operational conditions of the gear pump assisted extrusion system is discussed. Further, shortening the length to diameter ratio of the extruder in gear pump assisted extrusion was analyzed and found to produce a reduction in energy consumption, provided melting is completed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 506-515 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Internal stresses in injection-molded parts are the result of thermal, flow, and pressure histories. Internal stresses can be roughly divided into thermal and flow-induced stresses. In this paper, a modified layer-removal method is presented to determine thermal stress distributions in injection-molded flat plates. With this method, the curvature of a rectangular specimen is determined after the removal of a layer from one surface. This curvature is converted into a stress via a mathematical relation, originally derived by Treuting and Read. By determining the local curvatures after successive layer removals, stress distributions along the flow path were obtained within a single specimen. Validation of this modified layer-removal method is described. A good reproductibility was obtained. The method can be regarded as semi-quantitative. Flat plates were injection-molded from three amorphous polymers: polystyrene, polycarbonate, and a polyphenylene ether/high-impact polystyrene blend. In general, the flat-plate cross-section shows a three-region stress distribution with a tensile stress region both at the surface and in the core of the flat plate and an intermediate region with compressive stresses. The modified layer-removal method was used to determine influences of mold temperature, annealing treatment, and pressure history on the thermal stress distributions. Increasing mold temperature results in a decreasing overall stress level, while the compressive stress region shifts to the surface. An annealing treatment significantly reduces the overall stress level, without affecting the stress pattern. Stress distributions along the flow path were influenced by the varying pressure histories from the entrance to the end of the mold cavity. The various features of the stress profiles are explained by the influence of the pressure decay rate in the injection-molding process.
    Zusätzliches Material: 20 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 529-534 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The network formation processes for imidazole-cured epoxy resins were examined by relating the reaction chemistry and the physical properties during cure. Network formation models were developed based on kinetic studies and the laws of conditional probability. These models were used to predict the weight-average molecular weight, the gel point, and the sol fraction as a function of the resin composition and the processing conditions. Rheological and extraction experiments were conducted to confirm the model results and to develop criteria for identifying the gel point.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 535-541 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The kinetics of cyclotrimerization and the thermal stability of bisphenol Abased cyanate ester resin systems were determined using Fourier transform infrared spectroscopy, differential scanning calorimetry, and thermogravimetry. The bisphenol A dicyanate was cured with 4 phr nonylphenol and with the octoates of zinc and manganese, and cobalt acetylacetonate at concentrations ranging from 0 to 750 ppm metal. An empirical rate law was used to predict the cyanate concentration profiles. The observed reaction rate showed a first-order dependenće on the initial metal concentration and a second-order dependence on the cyanate concentration in the kinetically controlled regime. For the uncatalyzed systems, the kinetics was described by a second-order autocatalytic model. The thermal stability of the network was found to be dependent on the catalyst concentration for the zinc catalysts. For the samples cured with manganese, no effect of concentration on the thermal stability was observed.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 558-566 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Ar+ irradiation and annealing at an elevated temperature are used to improve the adhesion of deposited Cr thin films by vacuum evaporation onto polyimide (PI) substrates. The Ar+ ions of 50 and 200 keV and various Ar+ doses ranging from 1 × 1013 to 2 × 1016 ions/cm2 are chosen for the experiments, after many preliminary trials. The surface analyses are conducted employing Rutherford Backscattering Spectroscopy (RBS), Fourier transform infrared spectrometry (FTIR), X-ray photoelectron spectroscopy (XPS), and Scanning electron microscopy (SEM). Ar+ irradiation produces an interfacial layer of about 100 Å (10 nm) thick in which Cr particles and PI molecules are physically mixed and chemically bonded. The chemical bonds of Cr—O and a trace of Cr≡C are observed by XPS and FTIR. Impact-wear tests are also conducted in order to determine the effects of the Ar+ irradiation on the wear property of a Cr/PI system. A significant increase in the property is observed and the increase appears to be a function of the degree of adhesion of the Cr film to the PI substrate.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 581-581 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 582-585 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Deep penetration welding of polymers can be carried out at high speed with relatively low laser power. This results from an efficient coupling CO2 laser radiation to polymers that leads to volume heating. A brief review of energy coupling and heat transfer effects in polymers under CO2 laser welding conditions is given. Some examples of low power (10 to 100 watt) CO2 welding of polypropylene and polyethylene at depths of up to 1.5 cm are discussed.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 11
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 12
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 206-212 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Coat-hanger dies are commonly used for the extrusion of plastic sheets and films. To describe the flow of a molten polymer through a coat-hanger die, a two-dimensional approach is necessary. Moreover, the thermal effects, which play an important role in the flow distribution, have to be taken into account. In this paper, two numerical models for the simulation of coat-hanger dies are described and compared. These models differ mainly in the simplifying assumptions used and in the treatment of the thermal problem. The simulations obtained with the two models were compared with each other and with experimental data. The discrepancies between the two models can be explained by the different theoretical treatments.
    Zusätzliches Material: 17 Ill.
    Materialart: Digitale Medien
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  • 13
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 213-220 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A general computation of multilayer coextrusion flow in a flat die geometry is presented. For any given number of layers of different polymers, characterized by their thermal and rheological behaviors, the model permits computation of velocity and temperature fields along the flow in constant or slightly varying geometries. The influence of different operating parameters (wall regulation temperature, flow rate, initial temperatures) on the interface positions and temperature evolutions is evaluated. Theoretical predictions of interface positions are in agreement with experiments carried out on an industrial multimanifold flat die.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 14
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 221-230 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A critical part of any master model used to simulate or control a composite material manufacturing process is the description of resin flow through the fiber bed. We present here a review of both theoretical and experimental studies of fluid flow through porous media, including fiber beds. For the practical porosity range of interest in continuous fiber composites processing (0.3〈 ∊ 〈 0.6), the permeability cannot be accurately described using the Blake-Kozeny-Carman equation, even though the flow is Newtonian at very low Reynold's number. For aligned fiber situations, the Kozeny constant, k, deviates radically from theory, depends on bed nonuniformities, and is only constant over very narrow porosity ranges. Thus, one cannot experimentally determine k at high porosities and use this value to describe low porosity situations. Theoretical attempts, based on perfectly spaced and aligned arrays of cylinders, adequately describe the transverse permeability of ideal fiber beds in the high porosity range, but do not succeed at porosities below 0.6. For axial flow through aligned fiber beds, the theory yields permeabilities much lower than are experimentally observed throughout the entire porosity range. For randomly arranged fibers, random cylinder theory also predicts permeabilities that are significantly lower than are measured.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 15
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 240-253 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A method is presented for measuring three-dimensional fiber orientation in fiber-reinforced polymers and placing confidence limits on the results. The orientations of individual fibers are determined from the elliptical intersections between the cylindrical fibers and a polished section. This can be done using either manual digitization or automated image analysis. Volume averages for the sample are computed using an orientation-dependent weighting function that corrects for the bias of an area-based sample. Equations are developed for nonuniform fiber lengths, using both number-average and weight-average measures of orientation. Sources of systematic, measurement, and sampling error are discussed and equations for sampling error and the propagation of measurement error are derived. The results use a second-rank tensor to characterize fiber orientation, but the error analysis can be applied to any type of orientation parameter. We implement the technique using manual digitization of optical micrographs. Our implementation accurately measures samples with known orientation, and produces identical results from two perpendicular sections of a glass fiber/nylon injection-molded sample.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 16
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 273-279 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: We have studied the impact strength, by Charpy and Izod tests, of blends of polyamide 6 with different rubbers, 10 wt% of each, or rubbers and glass fibers (8.5 wt% and 15 wt% respectively). The rubbers are from three different families: (i) a nonreactive cross-linked terpolymer, methyl methacrylate/butadiene/styrene (17/64.5/18.5); (ii) two block copolymers compatible with the matrix, poly(tetramethylene glycol)/polamide 12 (70/30 or 34/66); and (iii) two polymers containing reactive functionality, a terpolymer ethylene/ethyl acrylate/maleic anhydride (68/30.5/1.5) and a copolymer ethylene/acrylic acid (90/10). The classification of additives in regard to improved impact depends on the procedure used for the impact strength measurement, particularly on whether the samples are notched or unnotched. The results are discussed in relation to the dimensions and the adhesion of the rubber particles. The level of adhesion has been estimated from observations in scanning electron microscopy of cavities due to pullout nodules and of nonextracted rubber after treatment in boiling xylene. Strong variations in the morphologies are found, depending on the chemical nature of the rubber. The crystalline state of the polyamide in the blends has also been evaluated from differential scanning calorimetry.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 17
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 287-297 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Sheet composites of polypropylene and poly(ethylene terephthalate) were produced by melt consolidation of alternating layers of polymer films and random glass fiber mats. The composites had a nominal glass content of 50 wt% (∼30 vol%). The sheets were stamped into a complex part from which test specimens were machined, and mechanical properties determined. Flexural strengths as high as 159 MPa were recorded for polypropylene composites and 313 MPa for poly(ethylene terephthalate) composites. The flexural modulus of the polypropylene composites reached 9.1 MPa, whereas the modulus of the stiffest poly(ethylene terephthalate) composite was 15 GPa. The impact properties of the composites were equally high. Polypropylene composites absorbed up to 257 J/cm during an instrumented falling dart impact test. Poly(ethylene terephthalate) composites absorbed as much as 116 J/cm in the same test.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
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  • 18
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 19
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 298-304 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The fiber straightening pre-tension applied during the sample preparation of single fiber composites is suggested here to significantly affect the number of fragments as well as the value of the Kelly-Tyson interface shear strength obtained from single filament composite tests. This implies that fragmentation tests performed under seemingly identical conditions, but in which the fiber pre-tension is not accurately controlled during sample preparation, might yield widely differing experimental results. We present and discuss a new set of experimental results dealing with fiber pre-tension effects in carbon/epoxy single fiber composites.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 20
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Surface-induced transcrystallization in fibers has been reported in some advanced polymer composites. It is believed that transcrystalline interphase may affect stress transfer efficiency between the reinforcing fiber and the matrix. In this study, attempts were made to examine the effects of transcrystallinity on composite performance, particularly on fiber-matrix interfacial bond strength, and to investigate possible attributes of transcrystallization. Three polymer resins, poly(etherketoneketone) (PEKK), poly(etheretherketone) (PEEK), and poly(phenylenesulfide) (PPS), and four types of fiber, polyacrylonitrile (PAN)-based AU-4 (untreated AS-4) carbon, pitch-based carbon, poly (p-phenylene terephthalamide) (PPDT) aramid, and E-glass were used. It was found that PPDT aramid and pitch-based carbon fibers induce a transcrystalline interphase in all three polymers because of an epitaxial effect. Under certain conditions, transcrystallization was also observed in PAN-based carbon and E-glass fibers, which may be partially attributed to the thermal conductivity mismatch between the fiber and the matrix. Plasma treatment on fiber surface showed a negligible effect on inducing transcrystallization, whereas solution-coating of PPDT on the fiber surface showed a positive effect. The Microdebonding test, which measures the interfacial bond strength between the fiber and the matrix, consistently showed more than 40% increments for various single filament systems with transcrystalline interphase versus without. However, the effects of transcrystallinity on the interfacial bond strength appeared to decrease as the fiber content increased in composites.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 21
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 475-480 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: An approach to formulation is presented that is based on a statistical experimental design package for use on a personal computer. The total level of phosphite + hindered phenol, and the ratio of phosphite to hindered phenol are used as experimental variables. The approach was tested on extrusions of polypropylene using melt flow retention and yellowness index as observed variables. A quadratic model gave a satisfactory fit to the data for both variables. Contour plots are presented of the performance of the systems for two commercially available hindered phenols and two polypropylene samples. The largest difference between the resins is in the degree of color generation on extrusion. For both hindered phenols, a resin made using “3rd generation” or “high activity” catalyst gave lowest color development on extrusion. There were also small differences in the response of the melt flow of the resins to phosphite level.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 22
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 481-487 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The consumption of hot-fillable poly(ethylene terephthalate) bottles is extremely large and is still increasing in Japan. This type of bottle is generally manufactured by the heat-set method using hot molds after stretch-blow molding. In this study, the method is simulated using a setting application in which sheets can be stretched constraining their sizes on a hot aluminum block. The crystallinities of the sheets are found to depend on the thermal history, i.e., the duration and temperature of the heat-set cycle. Heat-setting mitigates thermal-shrinkage of the sheets which is due to the increase in crystallinity or in the tense segments in the amorphous region. The structure of the heat-set sheet varies depending on the original stretched sheet. For a sample of low draw ratio, the crystallinity does not increase because of the heat-set. For a sample of medium draw ratio, the crystallinity increases greatly and the tense segments in the amorphous region also increase because of heat-set. For a sample of high draw ratio, the crystallinity increases a little but the numbers of the crystallite and tense segments in the amorphous region do not change with the heat-set.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 23
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 494-505 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The dynamic behavior of the solution polymerization of styrene in a continuous stirred tank reactor is analyzed with a mixture of tert-butyl perbenzoate and benzoyl peroxide as an initiator system. In the modeling of the reactor, a viscosity dependent reactor wall heat transfer coefficient is used to account for the changing heat transfer efficiency as monomer conversion and polymer molecular weight increase. The steady state and bifurcation behaviors have been investigated with the reactor residence time, initiator feed composition, initiator concentration, feed solvent volume fraction, and coolant temperature as bifurcation parameters. Unlike the reactors with constant heat transfer coefficient, the present system exhibits relatively simple steady state and dynamic bifurcation behaviors. Oscillatory behavior is observed only when the solvent volume fraction in the feed exceeds 0.2. The dynamic simulation of the reactor also indicates that a feedback temperature controller may fail to maintain the reactor temperature when the heat transfer coefficient changes as a result of process disturbances.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
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  • 24
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 586-592 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Thin microtomed samples from hot-tool butt welds of polypropylene pipes are subjected to uniaxial tensile stress using a specially built instrumented microtesting machine. The deformation of the interface between the weld and the bulk polymer is measured by an optical method. An analysis of these measurements is carried out using the finite element method, and contours of the effective stress are obtained. There is a steep stress gradient at the junction of the weld flash and the bulk polymer, although the stress concentration factor is relatively low. The stress is essentially constant in the bulk polymer apart from the region near the weld zone. Tests on samples without the weld flash show that the maximum stress occurs within the weld zone. This is consistent with long-term tests on larger samples, where the fracture is found to initiate within the weld. The method of analysis enables the stress-strain response of the weld material to be determined.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
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  • 25
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 600-611 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Ultrasonic welding of oriented polypropylene (OPP) using tie-layer materials has been examined. The thermal cycle at the joint interface was evaluated using a high speed data acquisition system, and concurrent changes in horn displacement (penetration) and the output power were monitored. The model explaining process operation involves four phases, i.e., I-where heating occurs because of the stresses generated in asperities on the contacting surfaces; II-where the whole tie-layer reaches the melting point; III-where the polymer melt is subjected to intense heating from viscous dissipation and is squeezed out; and IV-where the joint cools after welding. In the early stages of ultrasonic welding the heat generated at asperities on the contacting surfaces leads to melting of the tie-layer/oriented polypropylene interface within 50 ms. The tie-layer heats up because of a combination of viscoelastic dissipation and heat conduction from the oriented polypropylene/tie-layer interface, and the rate of temperature rise at the midline of the tie-layer is in the range 200°/s to 400°/s. The reduction in thickness of the test specimens (penetration) is negligible up to the time when the tie-layer melts completely, and then changes rapidly when the melted polymer at the joint interface is squeezed out. The influence of machine parameters (amplitude and contact pressure) and of tie-layer Melt Flow Index is also examined. The total time required for completion of the welding process decreases when the amplitude and applied pressure are increased. The use of low Melt Flow Index tie-layers produces peak temperature as high as 600° at the bondline, and little material is ejected during the ultrasonic welding operation.
    Zusätzliches Material: 19 Ill.
    Materialart: Digitale Medien
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  • 26
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 810-822 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: This work presents an analytical technique to describe the orientation behavior of short fibers in arbitrary two-dimensional homogeneous flows. It is shown that the fiber orientation, specified by a unit vector, can be analytically calculated at any instant using any initial orientation and flow kinematics. The rotation of a fiber with the bulk fluid deformation is expressed in terms of orientation vector components by utilizing an equivalent strain tensor calculated from the fluid kinematics. This technique is then used to evaluate the orientation behavior of a large number of fibers starting from different initial orientations, representing an orientation state. The orientation distribution function is generated statistically by considering the frequency distribution curve of the orientation of the large number of fibers. It is shown that using a combination of analytical solutions and statistical methods provides a convenient description of fiber orientation behavior. The accuracy of the generated orientation distribution function is found to be dependent on the number of fibers used in the analytical solution. The statistical orientation distribution function is compared with the exact solutions for certain homogeneous flows and found to be in close agreement.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
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  • 27
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 836-840 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A commercial epoxy resin, consisting of a mixture of diepoxides based on diglycidyl ether of bisphenol-A (DGEBA) and containing an epoxidized polypropylene glycol as reactive diluent, was characterized by 1HNMR, FTIR, SEC, and chemical analysis. The kinetics of the cure with ethylenediamine (EDA) was catalyzed by the (OH) groups present in a large amount in the commercial formulation. A second order kinetic behavior gave an accurate fitting of results obtained by different experimental techniques (DSC in dynamic and isothermal modes and SEC in the pregel stage). The activation energy was E = 59.1 kJ/mol (14.1 kcal/mol), in very close agreement with values reported for the catalytic mechanism of the DGEBA-EDA polymerization. From the gel conversion and the critical stoichiometric ratio for samples containing an epoxy excess it was found that the average functionality of epoxidized species was f = 1.58.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 28
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 841-844 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Elastic moduli of injection molded blends of polycarbonate with poly(styrene-co-acrylonitrile) (SAN) have been obtained at temperatures between the glass transition temperatures of the two components. When compared with compression molded blends as a function of composition, the moduli were found to differ by as much as a factor of three at intermediate compositions. The variations are ascribed to differences in connectivity between minor component particles. The morphologies of these materials have been modeled using percolation concepts to quantify continuity of the individual phases. The effects of phase continuity resulting from composition as well as dispersed phase shape differences were evaluated. It was found that shape per se has only a minor effect on percolation. However, shape as reflected in the size of dispersed particles relative to the extent of the domain in which they reside is primary for developing a model for continuity of the phases. An empirical relation for percolation in finite domains was devised from Monte Carlo simulations. Modulus values calculated from these continuity considerations agree well with the observed data.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 29
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 854-860 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The morphology, rheology, and mechanical properties of blends of polysulfone (PSF) with up to 65% of a wholly aromatic liquid crystalline polymer (LCP) were investigated. In injection molded specimens a skin-core morphology was observed with the LCP minor phase oriented in the skin and globular in the core. Scanning electron microscopy of fractured surfaces showed sharp phase boundaries, suggesting low interfacial adhesion. The neat PSF and blends with low amounts of LCP exhibited a low shear Newtonian plateau not observed in the blends with high LCP levels. The addition of LCP to PSF resulted in an increase in stiffness, a small increase in tensile strength, and a significant improvement in processability.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 30
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 861-867 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Commercial polysulfone/polycarbonate (PSU/PC) polymer blends were reprocessed up to five times to determine the influence that reprocessing has on their structure and physical properties. All the high strain properties, mainly ductility, significantly decreased under harsh processing conditions, such as five cycles at 320°C. The results of reprocessing the blends at 320°C have been compared with results at a lower temperature and also with those of the separate components with the aim of clarifying the origin of the degradation. These results plus Fourier transform infrared spectroscopy (FTIR), dynamic mechanical analysis, and melt flow index measurements (MFI) indicate that the presence of the two polymers together clearly decreases the resistance to degradation of each component. Moreover, degradation under the stated conditions is mainly thermal and does not change the chemical nature of the blends. However, a clear decrease in molecular weight was observed both by viscosimetry and MFI measurements as was a shift to higher temperatures of the low temperature secondary transition of both PC and PSU. Both molecular weight and secondary transition changes usually deteriorate mechanical properties but not in the degree observed here. This probably means that the fine and difficult-to-observe structure of the blend has also changed.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 31
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 886-893 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Dynamic mechanical thermal analysis (DMTA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM) concurrently show that polycarbonate (PC)/poly(methyl methacrylate) (PMMA) blends have a two-phase structure. The differences between the Tgs of parent polymers and the Tgs of conjugate phases, determined by both DMTA and DSC, indicate a limited miscibility of components and allow the approximate composition of conjugate phases to be calculated. The Flory-Huggins interaction parameter calculated by using these data assumes values about 0.035 ± 0.010. Phase inversion occurs in an interval close to the 50/50 composition, though the molar masses and melt viscosities of the polymers were rather different. Partial miscibility of components ensures interfacial adhesion capable of sustaining the stress transfer between phases up to fracture. Yield stress of the blends is very close to values foreseen by the rule of mixtures. A specific feature of the blends studied is that the addition of 10 to 20 vol% of PMMA to PC increases the strain at break and work to fracture, which are rather low for the PC used. The enhanced capability of the blends to absorb mechanical energy is probably linked to plastic deformation of the dispersed PMMA.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 32
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 894-902 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: In this work, blends of polycarbonate and a high density polyethylene were investigated through their morphology, mechanical properties, and the effect of compatibilizers: a copolymer styrene-butadiene-styrene and an ionomer. Blending was performed in the melt state at 220°C, and the concentration of the compatibilizers was varied from 1% to 5% by weight. In the case of the copolymer modified blend, the results showed no change in the mechanical properties compared to the neat blend, whereas the morphology showed that the copolymer might interact with only one phase. For the ionomer, the addition of 1% increased the Young's modulus and the tensile strength of the blend. For the morphology, a large change in the size of the dispersed phase (polyethylene) is observed. This was attributed to the compatibility of the ethylene group of the ionomer with the minor phase, and the reaction between the carbonate group of polycarbonate (PC) and the acid group of the ionomer. An investigation on the binary blends of PC and the ionomer showed the occurrence of a chemical reaction that might be of a transesterification type. Differential scanning calorimetry and Fourier transform infrared techniques were used to characterize these blends.
    Zusätzliches Material: 18 Ill.
    Materialart: Digitale Medien
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  • 33
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 34
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 921-923 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The melt flow index and oxidation induction period of low-density polyethylene crosslinked with dicumyl peroxide (DCP) in the presence of tetrakis (methylene β-3, 5-di-butyl-4-hydroxypheny1)-propionate methane (Antioxidant 1010) were determined. The results suggest that there is a negative synergism between this crosslinking agent and antioxindant. Part of the antioxidant terminated the chain propagation by trapping radicals, and thus reduced the efficiency of crosslinking. The antioxidant efficiency was also reduced owing to meaningless consumption.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 35
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 909-919 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Fractography has been used in the post-failure analysis of single edge notched specimens of injection molded blends of polycarbonate (PC) and acrylonitrile-butadiene-styrene terpolymer (ABS). The mode of ductile tensile fracture of single edge notched specimens depended on comosition. Plane stress shear tearing was observed in the composition range PC/ABS 90/10 to 70/30 by weight where PC was the continuous phase. Intermediate compositions, PC/ABS 60/40 to 40/60, had a co-continuous or almot co-continuous phase morphology; these blends fractured by mixed mode pop-in, where a tunneling center crack relieved the triaxiality and permitted plane stress shear lips to form near the edges. Herringbone fracture, a plane strain mode characterized by discontinuous crack growth, was observed when ABS was the continuous phase, PC/ABS 30/70 to 10/90. An S-shaped relationship was observed between the ductile-to-brittle transition temperature and the composition. Addition of ABS to PC increased ductility up to PC/ABS 70/30 and 60/40, which were the most ductile compositions. Further addition of ABS decreased the ductility, and the least ductile compositions were PC/ABS 30/70 and 10/90.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
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  • 36
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1086-1096 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: A finite element algorithm developed previously has been successfully extended to the study of nonlinear time-dependent problems. Nonlinear viscoelastic and viscoplastic models have been used to study the time-dependent deformation and failure of high density polyethylene (HDPE). Two classes of nonlinear models have been identified; those that allow stress redistribution with time under specified traction boundary conditions, and those that do not. The implications of using viscoelastic vs. viscoplastic models, as well as the specific mathematical form of the constitutive equations selected for use, have been studied. Strains predicted using the FE algorithm have been compared with experimental measurements for (i) a HDPE plate with a hole and (ii) a double edge notch HDPE specimen, both under remote tension. Excellent agreement was obtained between numerical predictions and the experimental values.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1105-1113 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The influence of sample thickness on fatigue crack propagation rates in injection molded nylon 66 was determined by preparing 12.7 mm thick plaques along with more conventional 3.0 mm thick samples. Initial results suggested a large effect of thickness as the crack propagation rates were accelerated in the thicker samples and the stress dependence was also increased. Since the calculated thickness for a plane stress to plane strain transition in nylon 66 is 9.0 mm, it was thought that these results were related to the stress state at the crack tip. However, a more thorough study of the thicker plaques has now demonstrated that neither the magnitude nor the stress dependence of the fatigue crack growth rates is necessarily changed under plane strain conditions as similar results can be obtained for thick and thin plaques. It is suggested that the earlier results were confounded by a previously unrecognized processing history effect which does accelerate fatigue fracture. The latter effect is shown by thermal analysis and optical microscopy to be related to a rearrangement of the polymer network during melt processing.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
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  • 38
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1114-1125 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Fatigue crack propagation rates in injection molded nylon 66 were previously shown to be strongly affected by prior processing history. To provide a physical basis for the observed acceleration in crack growth rates, microtomed sections were cut through the tips of stable fatigue cracks and examined by optical microscopy. A reduction in spherulite size occurs with reprocessing along with an accompanying decrease in the amount of deformation at the crack tip. For the initially processed nylon 66 this deformation consists of a vast array of independently initiated craze-like zones. Patchy type regions observed on the fatigue fracture surface are similar in size to the initially formed crazed zones. Crack advance occurs by the breakdown and coalescence of the crazed regions via matrix shearing. The extensive damage zone is believed to result in a reduction in stress intensity at the crack tip thereby reducing the crack propagation rates. For the reprocessed nylon 66, one observes fewer crazes and a sharper fatigue crack tip with a consequent acceleration in crack propagation rates and a smoother fracture surface.
    Zusätzliches Material: 19 Ill.
    Materialart: Digitale Medien
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  • 39
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1126-1137 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Brittle failure, a significant design issue for plastic components subject to impact loads, is especially catastrophic when the material is normally ductile. Such behavior is not adequately understood relative to the micromechanisms, controlling parameters, and design consequences in plastics. Previous work has identified the process of crazing as being relevant to these failures in thermoplastics. The relationship between crazes generated through mechanical loading and subsequent brittle failure of amorphous thermoplastics is discussed and the hypothesis that the craze event is a necessary but insufficient condition for brittle failure is employed. Emphasis is focused upon the engineering prediction of craze formation and its use as a conservative brittle failure criteria for defining geometric details to prevent brittle failure. First, a series of experiments using one geometry is applied to study the concept of crazing as a precursor to brittle fracture in the two amorphous polymers polycarbonate and polyetherimide. Second, three-dimensional finite element analyses are used to assess the effects of changes in geometric detail upon the continuum stress state and eventual failure of the specimen for these two materials.
    Zusätzliches Material: 17 Ill.
    Materialart: Digitale Medien
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  • 40
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1138-1146 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The compressive-stress strain response of polyurethane foam under uniaxial compressive impact loading has been studied. The development of a uniaxial constitutive model from strain rate controlled compression tests is detailed. Density and temperature functions have been added to the integral power model proposed by Schwaber, Meincke, and Nagy. The model assumes that the effects of density, temperature, strain and strain rate on stress are separable functions. The model correlated well with actual static compression tests and was used successfully to predict the impact response of energy absorbing polyurethane foam under uniaxial compressive loading.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 41
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 42
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1177-1187 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 43
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1163-1173 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: This paper exmines the influence of process variables on final thickness distributions for vacuum-formed thermoplastic parts. The process variables investigated include evacuation rate, sheet surface temperature, mold temperature, and material slip over the mold surface. The experimental data presented include, in addition to thicknesses, sheet surface temperature obtained via infrared thermography. A finite element program to model the vacuum-forming process is discussed, and the wall thickness distribution predicted by this program for a vacuum-formed part is compared with the results of the experiments.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
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  • 44
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1350-1357 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The dynamic creep behavior of a filled poly(dimethylsiloxane) elastomer was studied under cyclic stress. The stress level was chosen such that the increase in the internal temperature was small and that microcracks were not observed. This work has demonstrated that cyclic stress in combination with high temperature accelerates the degradation of the elastomer. The results suggest that because of the applied force, breaks in the load-bearing chains of the network occur. These breaks, while relieving the mechanical stress, create highly reactive ionic fragments. It is believed that because of the subsequent reactions of the ionic fragments, changes in the specific gravity, storage modulus, effective crosslink density, and length of the sample (creep) are observed. The observed decrease in the storage modulus is thought to occur because of the reaction of the ionic fragments with moisture, which results in the formation of silanol chain ends that reduce the effective crosslink density. The results also show that contrary to the prediction of the Boltzmann's Superposition Principle, the rate of creep is greatly enhanced when the sample is subjected to a sinusoidally varying dynamic load as compared to a comparable static load. The polymer weight loss was found to be linear with time and strongly dependent on the level of applied dynamic and static force. In addition, the weight loss and rate of creep were also found to be strongly dependent upon temperature.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 45
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1358-1365 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Interest in the development of polymeric materials for high temperature, electronic and microelectronic applications has led to an increasing number of new polymers. Many of these polymers have complex organic ring structures and semirigid backbones, characteristics that have posed some difficulties for structural analysis. The purpose of this paper is to test and compare two practical nondestructive optical techniques, polarized optical microscopy and polarized refractometry, for the determination of three-dimensional surface and bulk anisotropy in these advanced materials. The optical techniques are first tested on a series of optically homogeneous uniaxially oriented isotactic polypropylene films and then applied to the analysis of high refractive index Kapton (PMDA-ODA) polyimide films. The study includes a test of the validity of the compensator method, including the effect of fringe jumping, the use of polymer retarders, and the tilting technique of Stein.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1372-1378 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Polymer coatings are widely used to protect glass from indentation damage. A model for the strength degradation that occurs when a sharp indenter penetrates through the coating is developed by accounting for the indentation load shared by the coating and substrate. This model accounts for the additional load supported by the coating due to the pile-up of coating material underneath the indenter. The model predicts the strength degradation as a function of indentation load, coating and substrate hardnesses, and coating thickness. Comparison of the model to experimental data for a wide range of polymer coatings (two epoxies, epoxy acrylate, and urethane acrylate) on soda-lime glass substrates shows good agreement.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 47
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1500-1508 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: Novolak resins provide the best overall performance for “g” and “i”-line photoresists. There is a continuing need for advanced novolak designs that will provide improved lithographic, thermal, and etch characteristics that may be reproducibly synthesized. A novolak synthesis process was developed using the solution condensation technique. Cresol mixtures with m-cresol and 3,5-xylenol at specific ratios provide reproducible novolaks with controlled molecular weights. In order to achieve high thermal and etch performance, while retaining photospeed and resolution characteristics, three basic approaches were investigated: (1) increase in molecular weight, which produces novolaks with Tg ranging from 120 to 130°C with relatively slow dissolution rates; (2) incorporation of multi-hydroxyphenols such as resorcinol to tailor the dissolution rate, resolution, thermal, etch, and adhesion characteristics; (3) partial esterification of multi-hydroxy novolaks giving a Tg range of 140 to 150°C. Lithographic evaluation of the novolak resins was performed by formulating with a 2,1,4-diazonaphthoquinone (DNQ) sensitizer. Results on resin synthesis, molecular weights, lithographic, thermal, and etch characteristics are discussed.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 48
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1511-1515 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The quantum yield for acid generation from alkyl and arylsulfonic acid esters of pyrogallol was measured in resist films composed of a sulfonate, tBOC-BA, and novolak resin. It was found that the quantum yield increases with decreasing molecular size of the sulfonyl group, which can explain the differences in sensitivity of the resist systems. Methanesulfonic acid esters of various phenol derivatives were synthesized to see the effect of backbone structure on the efficiency of acid generation. The sensitivity measurement of resists containing these sulfonates indicates that the number of sulfonyloxy groups bonded to a benzene ring is important. The higher number of the sulfonyloxy groups gives a higher efficiency of acid generation.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1516-1522 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: t-Butyloxycarbonyl (t-BOC) blocked compounds based on the protection of phenolic groups, e.g. poly-4-hydroxystyrene derivatives, Bisphenol A type dissolution inhibitors, or onium salt photoacid generators, have found widespread research interest for photoresist systems with excellent photosensitivity and high resolution power. We have made an extension of this approach using new phenol type polymers. This contribution presents first details on the chemistry of these systems and results of their lithographic evaluation as positive tone photoresists for deep UV applications.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 50
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992) 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 51
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1557-1557 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 52
    Digitale Medien
    Digitale Medien
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1545-1549 
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The multiple interference effect is one of the major causes of the fluctuation in critical dimension control (CD) and in mark detection for alignment. Suppressing this effect is critical for future photolithography. We propose a new photolithography technique called anti reflective coating on resist (ARCOR), which improves linewidth accuracy and overlay accuracy by suppressing multiple interference. ARCOR consists of relatively simple processes: A clear antireflective film is spun onto the resist prior to the mark detecting for alignment and exposure. The film is subsequently removed and the resist developed in the conventional way. ARCOR differs from ARC, which suppresses the reflection at the resist/substrate interface. ARCOR suppresses the reflection at the air/resist interface. ARCOR allows mark detection and exposure without light intensity-loss and multiple interference. The experiments mainly examine polysiloxane and perfluoroalkylpolyether as ARCOR materials. It is shown that linewidth accuracy can be improved from 0.3 to 0.03 μm. The signal-to-noise ratio of the alignment signal is drastically improved, and the overlay error is about half that of the conventional method. ARCOR is also effective for directly measuring the reflectivity at the resist/substrate interface, which is a key parameter of the multiple interference effect and the halation. Using ARCOR and a thin resist film, the measured ratio of reflected light to incident light indicates the reflectivity at the resist/substrate interface. Because, the probe light does not reflect off the resist surface and the intensity-loss at the resist surface is suppressed. With perfluoroalkylpolyether film, the measurement error is ∼ 1.5%.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 1-2 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 3-3 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 5-5 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 7-14 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 43-52 
    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 Heisenberg spin Hamiltonian for a collection of N spin-1/2 sites is viewed, as favored by Professor Matsen, to be an element of the group algebra of the symmetric group SN. Several computationally tractable, variational group-algebraic approximations for the finite-temperature density matrix are made so as to minimize the Gibb's free-energy functional. Relations to previous quite differently motivated approximations are identified, though improvements are noted with the present approach.
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 15-42 
    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: We define the algebrant, a mathematical generalization of the determinant, the immanant, the permanent, and the Schur functions. Algebrants are classified as multilinear matrix functions or multicomponent symmetrized tensors. In applications, such as N-electron quantum mechanics, where extensive computation is required, it is vital to reduce computational effort, e.g., the well-known N-factorial problem. We derive certain mathematical properties that can be incorporated in efficient computing algorithms for algebrants. Foremost is our “elimination theorem,” which allows (in important special cases) zeros to be introduced into an algebrant in close analogy with Gaussian elimination for determinants. Savings accruing from such elimination can be substantial. We show examples from Matsen's spin-free quantum chemistry where elimination effectively removes the N-factorial problem that has hitherto stifled possible applications.
    Zusätzliches Material: 1 Ill.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 53-75 
    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 geometric phase of quantum mechanics is introduced, and its physical effects are then studied in the context of molecular physics. By performing the most general Born-Oppenheimer procedure, we show how gauge groups appear in the study of molecules. This method is then applied to the doubly degenerate Λ-levels of a diatomic molecule. The resulting dynamics for the slow angular motion of the dumbbell is equivalent to that of a Dirac monopole.
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 77-88 
    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 use of algebraic methods in molecular structure is briefly reviewed. The fundamental algebra, G ≡ U(4), of rotation-vibration spectra is introduced and its implications on spectra of di-, tri-, and polyatomic molecules are discussed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 147-151 
    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: Explicit expressions for the eigenvalues of the class sums [(p)(1)n-p]n, p = 2, 3,…,14, of the symmetric group Sn are presented. Partial results are given for the eigenvalues corresponding to arbitrary p.
    Zusätzliches Material: 1 Tab.
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 105-116 
    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 multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 64
    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 detailed exposition of spin-spin operator matrix elements is presented in the context of the graphical unitary group approach (GUGA) to atomic and molecular physics and quantum chemistry. A compendium of subgraph types and formulae is given. Aspects of computer implementation within the structure of the Columbus CI programs is discussed.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 117-146 
    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 detailed algorithm is described that enables an implementation of a general valence bond (VB) method using the Clifford algebra unitary group approach (CAUGA). In particular, a convenient scheme for the generation and labeling of classical Rumer-Weyl basis (up to a phase) is formulated, and simple rules are given for the evaluation of matrix elements of unitary group generators, and thus of any spin-independent operator, in this basis. The case of both orthogonal and nonrothogonal atomic orbital bases is considered, so that the proposed algorithm can also be exploited in molecular orbital configuration interaction calculations, if desired, enabling a greater flexibility for N-electron basis-set truncation than is possible with the standard Gel'fand-Tsetlin basis. Finally, an exploitation of this formalism for the VB method, based on semiempirical Pariser-Parr-Pople (PPP)-type Hamiltonian and nonorthogonal overlap-enhanced atomic orbital basis, and its computer implementation, enabling us to carry out arbitrarily truncated or full VB calculations, is described in detail.
    Zusätzliches Material: 3 Ill.
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 163-185 
    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 statistical state space is discussed in terms of the geometry of normed real vector spaces with particular reference to the novel concept of direction distance. Specialization to the geometry of the measure cone and the correspondingly specialized concept of mixing distance suggest strong mutual relationship as is shown subsequently in physically required generality. Thereby, the phenomenon of irreversibility attains an interpretation that seems to be the canonical mathematical background for classical and nonclassical statistical physics.
    Zusätzliches Material: 1 Ill.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 187-211 
    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 freeon tensor product basis provides a rapid method for the evaluation of matrix elements in the unitary group formulation of quantum chemistry. The method employs fast transformations between the Gel'fand and freeon tensor product basis.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 153-162 
    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 configuration interaction (CI) method where the efficiency of the generators of the unitary group is most fully exploited is the internally contracted multireference CI method. In the most recent version of this method the semi-internal configurations were kept uncontracted, which means that the number of configurations can still be quite large. In the present study the necessary formulas are derived for the case where the semi-internal states are also contracted. The highest density matrix that appears in these formulas is of order 5, and the computational treatment of this large matrix is discussed in detail.
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 213-242 
    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: Some problems in elementary geometry are approached from the point of view of linear algebra and generalized to the theory of linear spaces of finite or infinite dimensions having a positive definite binary product. The angle ω between two elements of the linear space is defined from the concept of length by means of the cosine-theorem. A rotation is then defined as a special case of a unitary transformation moving all elements the same angle ω, except that under certain circumstances, some elements may stay invariant. In the former case, one speaks of a rotation around an “external axis,” and in the latter case, of a rotation around an “internal axis” defined by the invariant elements. It is shown that the finite rotations U of both types may be expressed in the simple exponential form U = exp(iωm), where the “generator” m in the former case is an operator satisfying the relation m2 = 1, and in the latter case, m3 = m. The structure of the group of finite rotations in the former case is clarified in some detail. As an illustration of the theory, some applications to the three- and two-dimensional spaces as well as to the theory of spin are given. The coupling between the ordinary three-dimensional rotations and the spinor transformations is considered in somewhat greater detail.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 243-255 
    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 vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO-3G and 4-31G bases, at the second-order level of the many-body Green's function theory. Compared to the second-order many-body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 257-271 
    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: In the framework of our study of the changes of the electric polarizability upon substituting heteroatomic linkages in conjugated hydrocarbon backbones, we have been led to examine the relative stability of eight compounds isoelectronic to the all-trans octatetraene using the Cox and Pilcher concept of stabilization energy (SE), SE = ΔHa - ΣNABEAB, where ΔHa is the heat of atomization of the species under consideration and the EAB's are bond-energy terms. Full geometry optimizations at the 4-31G level have been performed to obtain the equilibrium geometries needed to deduce reliable semiempirical heats of formation from appropriate isodesmic processes. Some of the compounds containing the — CH=N— and — N=N — groups have electric polarizabilities and stabilization energies comparable to octatetrene.
    Zusätzliches Material: 1 Ill.
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 281-292 
    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 effects of the basis-set size on many-body energy expansion in Linn+F- clusters are investigated and correlated with previously reported values on Linn+Cl- analogs. Coulomb and non-Coulomb energies in Linn+F- at different configurations are also examined. Although at the minimal STO-3G basis Vna(3, 4) and Vna(4, 4) nonadditivity terms were the smallest in the D3h configuration, they were the largest at the extended 6-311 ++G basis. V(m, n) terms where m = n ≥ 3 were found to be playing a small role in the chemistry and physics of Linn+F- clusters compared with V(3, n) terms in Linn+Cl- clusters.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 273-279 
    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: Even in a finite-size system, the vibronic interaction acts as the attractive force to bind a pair of electrons. For small-size systems, the electron repulsion overwhelms the vibronic attraction. As the size of the system becomes large, the electronic repulsion diminishes to zero in proportion to the volume of the system, whereas the vibronic attraction (1) grows to infinity for a one-dimensional system, (2) converges to a finite value for a two-dimensional system, and (3) diminishes to zero for a three-dimensional system. Even for a three-dimensional system, the vibronic attraction diminishes much slower than does the electronic repulsion. This brings about a concept of the critical size for an any-dimensional system, over which size the vibronic attraction overwhelms the electronic repulsion, thereby creating purely attractive interaction for a pair of electrons, which may lead to superconductivity.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 327-337 
    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 analysis of the quality of a given basis set is presented in terms of the three fundamental parts of total energy. This analysis clearly displays three types of error occasionally present in the components of total energy. As an illustration of the application of these concepts, several STO and Gaussian basis sets for the Ni atom are analyzed.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 293-310 
    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 electrode potential of 2,3-dicyanobenzoquinone in aqueous solution has been calculated relative to parabenzoquinone using a thermodynamic cycle approach that includes accurate gasphase ab initio calculations and calculation of differences in free energies of hydration using the free-energy perturbation method. The discrepancy between the calculated and experimental electrode potential is disappointingly large (99 mV) compared to previous studies using this approach. This, along with the experimental evidence, suggests that the experimental value itself is too large and that theoretical approaches may indeed be as reliable as experimental ones for determining redox properties of molecules such as 2,3-dicyanobenzoquinone. In the light of this discrepancy we have examined the variation of the results with the basis set, inclusion of electron correlation and changes in the parameters used in the molecular dynamics free-energy simulations. The results are shown to be dependent upon the torsional parameters and especially dependent upon the basis set or semiempirical method used to obtain the electrostatic potential-derived charges. The best charge set was determined using the ab initio criteria of completeness - as far as it can be applied to large molecules - and also by studying the effect of hydration on these charges. This was done by allowing the solvent to perturb the wave function prior to the electrostatic potential determination. Thus, 3-21G and 6-31G* basis sets were found to give satisfactory results. Similar results were obtained using semiempirical and ab initio geometries.
    Zusätzliches Material: 2 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 311-325 
    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: We derived the necessary conditions to which the vector coupling coefficients (VCC) amn(u) and bmn(u) describing atomic L,S-multiplets of the configurations dN (1 ≤ N ≤ 9), should satisfy. Special attention is paid to the states of non-Roothaan type for which VCC depend on the choice of degenerate d-orbitals basis set determined within the accuracy up to an orthogonal transformation u. It is shown that for such states the direct sum of matrices ‖amn(u)‖ and ‖bmn(u)‖ must be the non-symmetric matrix. Obtained VCC were used for the ab initio calculations (basis set (14s9p5d)/[8s4p2d] from [15]) on first-row transition atoms (from Sc to Cu) to compare to similar calculations [16], in which the Peterson's VCC have been used, and with calculations [15] carried out by the atomic SCF program [4] as well.
    Zusätzliches Material: 4 Tab.
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 339-357 
    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 modified and extended version of the Neumann expansion of the interrelectronic distance function riju for u = -1, 0, 1, 2, using the set of orthogonal polynomials normalized to unity, is presented. This expansion has been utilized to obtain analytical expressions for evaluating two-center two- and three-electron integrals in the Slater orbital basis occurring if variational correlated functions are used.
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 383-384 
    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
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 371-379 
    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 adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling at low temperatures are then computed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 81
    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: This article is concerned with the construction of the general algorithm for evaluating two-center, two- and three-electron integrals occurring in matrix elements of one-electron operators in the basis of variational correlated functions. This problem has been solved here in prolate spherical coordinates, using the modified and extended form of the Neumann expansion of the interelectronic distance function rkij derived in Part I of this series for k = -1, 0, 1, 2. This work expands the method proposed by one of us in the preceding paper for integrals of the types mentioned above. The results of numerical calculations for different types of the two- and three-electron integrals are presented. The problem of convergence of the proposed procedures used is also discussed.
    Zusätzliches Material: 5 Tab.
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 381-382 
    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
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 385-385 
    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
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    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
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 387-397 
    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: We review a formalism introduced by Fix and Heiberger in 1972 for solving the generalized (or nonorthogonal) eigenvalue problem for ill-conditioned symmetric matrices and we discuss its application in quantum chemistry. A few examples dealing with the calculation of high Rydberg orbitals are presented.
    Zusätzliches Material: 3 Tab.
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 421-435 
    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 recently developed inclusion of the spin-orbit interaction into the quasi-relativistic version of the MSXα method has been applied to the ThX4:Pa4+ (X ≡ Cl, Br) doped system. A new interpretation of the optical spectrum is given.
    Zusätzliches Material: 4 Ill.
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 413-419 
    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: Ab initio MRD-CI calculations using a basis set of near Hartree-Fock quality have been carried out to calculate the ground-state electronic structure of S2N+, S2N, and S2N- and the ionization potential, electron affinity, and vertical electronic spectrum of S2N. At the highest level of theory (estimated full CI or FCI), S2N+ is predicted to have a linear structure with r(N—S) = 1.51 Å. For S2N and S2N-, the minimum in energy at the FCI level corresponds to a quasi-linear [with a barrier height to linearity of about 2.0 kcal mol-1, ] and a bent structure , respectively. The adiabatic/vertical ionization potential and electron affinity of S2N are predicted to be 7.26/7.82 and 1.60/0.79 eV, respectively. Of the several electronic transitions in S2N considered, the ones with the excitation energy of 1.87 eV (X2 A1 → 2B2) and 2.87 eV (X2A1 → 2B2) are somewhat intense (ƒ = 0.005 and 0.002) and likely to be observed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 489-496 
    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: Using simple physical arguments, a local spin-polarized exchange potential, Vxσ, is constructed from the single-particle Hartree-Fock (HF) potentials (generalized Slater method) that reduces to the usual Kohn-Sham (KS) result in the uniform gas limit. Numerical results for 10 closed subshell atoms demonstrate that the total energy calculated employing this Vxσ is closer to the exact KS results than those of other standard exchange approximations with electron densities and highest occupied orbital eigenvalues that closely approximate the HF results.
    Zusätzliches Material: 3 Ill.
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 475-488 
    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 vibronic interaction in an (A)2N chain (e.g., polyacetylene) has been studied within the Hückel framework. A Hückel framework scheme for calculating the parameters of molecular dynamic structure, i.e., the linear and quadratic orbital vibronic constants (OVCs), has been presented. Selection rules for the OVCs in this scheme have been obtained and discussed by using graph theory and group theory, under various boundary conditions. A Hückel noncoupling rule has been concluded and discussed. The dimerization of polyacetylene has then been discussed based on the molecular dynamic structure. It has been shown that for a finite undoped (A)2N chain the occupied orbital energy εn at the unified configuration has a negative slope in direction of Q2n. As a result, there exists a net Hellmann-Feynman force leading to dimerization. When the chain length goes to infinity, the slopes and forces tend to zero. However, a significant negative curvature in potential surface may occur in the direction of Q2n, due to the two-phonon coupling of the π-electrons, which could also induce the dimerization. These can be interpreted as the results of the hidden C4N+2 symmetry and the imaginary degeneracy in an (A)2N chain, according to the graph theory for molecular orbitals. Thus, the dimerization of an (A)2N chain actually destroys its hidden symmetry of C4N+2 and reduces its imaginary degeneracy.
    Zusätzliches Material: 5 Ill.
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 497-516 
    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: Recently, some cyclopenta-fused polyaromatic hydrocarbons, an environmentally relevant subclass of chemicals, have been shown to have carcinogenic activity in animals. It has been suggested that benz[l] aceanthrylene (I), an active member of this subclass with a gulf region, has a trans dihydrodiol metabolite that is nonplanar and has two distinct spatial configurations. We have used MMP2(85) and AM1 to investigate the three-dimensional structure of this dihydrodiol and other similar derivatives of (I) and have found that although (I) is somewhat nonplanar the relevant derivatives are all nearly planar. Further, we have computed potential functions for the bending of the angular ring in the gulf region using MMP2(85), AM1, and ab initio computed energies for AM1 spatial configurations and find that these molecules all have only a single potential minimum. We have performed the same calculations for benzo[c]phenanthren and its 1,12 dimethyl derivative, molecules with a similar gulf region for which crystallographic data exists. In agreement with that data, we find that two distinct spatial configurations exist separated by significant barries. The differences between the results generated by the three different methods of computation will be discussed.
    Zusätzliches Material: 8 Ill.
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 517-524 
    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 density of states is calculated for a random distribution of donor-pairs of hydrogenlike impurities in three- and two-dimensional systems. Recent investigations of the hydrogen molecule in the alternant-molecular-orbital approximation are here extended. We found that the lowest excited state 1Σu (i.e., H+H-), which is optically connected to the ground state, plays a relevant role in the absorption spectra of semiconductor systems.
    Zusätzliches Material: 8 Ill.
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    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
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 525-525 
    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
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  • 94
    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 regional density-functional theory is formulated and applied to the study of ground-state electron redistributions during the course of a chemical reaction. If for a given increment of the reaction process, accumulation of electrons occurs in a certain region of space, then it is called the dynamic acceptor region, denoted by P. The complement is called the dynamic donor region, denoted by Q. The regional energy itself is determined as a unique functional of the electron density of the total system. The regional transfer potentials are defined in such a way that they add to give the total chemical potential, and their values along the reaction coordinate are found to be different between P and Q. The difference between the regional transfer potentials is shown to provide the driving force for electron transfer from Q to P. A characteristic coordinate for following electron transfer and an associated excitation potential are introduced. The excitation potential is a measure of regional virtual excitation due to regional interactions. The regional transfer potential gives the local character of electron transferability, while the excitation potential gives the global character. The theory encompasses the concepts of regional hardness and softness and sheds light on the HSAB principle.
    Zusätzliches Material: 4 Ill.
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 557-579 
    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: Potential energy surfaces can be classified into combinatiorial equivalence classes, based on their partitioning into catchment regions. Two classification theorems are proven: one for reaction spheres and another for reaction tori. A method for constructing all possible equivalence classes of reaction spheres and reaction tori is presented. As illustration of the general results, it is shown that not all the two-dimensional reaction spheres are combinatorially equivalent to polyhedra in the three-dimensional Euclidean space. As examples, several reaction spheres are calculated by using the RHF method at the 3-21G* level, describing the interactions between a series of polyatomic ions and H+. The calculations show that the potential energy surface of the CO32- …H+ interaction, combinatorially equivalent to that of the NO-3 …H+ interaction, is not combinatorially equivalent to any polyhedron in 3-space; however, the combinatorially different potential energy surface of the PO43- … H+ interaction is equivalent to a polyhedron in 3-space. The topological classification scheme is proposed for the study of similarities between various families of chemical reactions.
    Zusätzliches Material: 10 Ill.
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 581-590 
    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 requirements of variational freedom of electron group functions and their spatial separation are basic statements of the group functions method as they are necessary for taking into account the intragroup electron correlation while neglecting the intergroup one. But these requirements seem to be inconsistent with one another. This contradiction can be removed using the notion of antisymmetrical annulment of many-electron functions introduced in the present work. The transformation of group functions (GF) by means of functions antisymmetrically annulling (ASA) other GF's is proposed that does not affect the whole system's wave function but can be used for localizing GF's. The problem of construction of a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \Phi $\end{document} ASA a given Φ can be reduced to solving a system of linear algebraic equations. A sufficient condition of existing of nontrivial \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \Phi $\end{document} is obtained.
    Zusätzliches Material: 1 Tab.
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 591-598 
    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 addition reactions between HO2 and propene leading to the radical intermediates CH3CHCH2OOH and CH3CHOHCH2 have been studied by ab initio molecular orbital calculations using a 6-31G* basis set and including electron correlation through fourth-order Møller-Plesset calculations. The intermediates are predicted to have energies of about 5 kcal/mol below the total reactant energies, the complex resulting from the HO2 attack on the central carbon of propene being slightly preferred. The activation energies for the addition to the terminal carbon and the central carbon are predicted to be 8.5 and 8.0 kcal/mol, respectively, at the highest level of calculation [MP4(SDTQ)] with corrections for spin contamination. Spin contamination corrections are found to be very important in the calculation of these values. Referring to previous calculations at the same level for the addition of HO2 to ethylene [12], we assume that the addition step is the rate-determining one in the reaction leading to HO and propene oxide. The observed activation energy for this reaction, 14.2 kcal/mol [2], is significantly higher than the predicted one for the addition step. The discrepancy found, 6.2 kcal/mol, is virtually the same as the one encountered in the ethylene case, 6.6 kcal/mol [12]. The barrier to intramolecular hydrogen migration leading to the intermediate radical CH2CH2CH2OOH is found to be 42.6 kcal/mol at the highest level of calculation. Spin contaminiation corrections are not important for this energy.
    Zusätzliches Material: 1 Ill.
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 599-611 
    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 electronic influence of the matrix on several adsorption sites of the CO/Ni—Cu(110) system has been studied using a semiempirical molecular orbital calculation. A negative ligand effect of a copper matrix on monometallic nickel sites and a less important ligand effect of a nickel matrix on copper sites have been found and explained in base on the electronic structure. Bridge nickel-copper sites show an intermediate negative ligand effect within a Cu matrix. The results of the theoretical calculation are compared with the available experimental data.
    Zusätzliches Material: 5 Ill.
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 613-635 
    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 further step is made in investigating the zero-point vibrational energies En (or the total pielectron energies En for the case of alternant hydrocarbons) of lineraly extended system B—An—B′ having n repeating identical moieties. By an approach using the aspects of form and general topology, an integral representation αint of a fundamental functional α, where α(ϕ) = limn→∞ (En(ϕ)/n), has been established, which enables one to treat these energies quantitatively in a unified manner.
    Materialart: Digitale Medien
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