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  • Articles  (137)
  • Atomic, Molecular and Optical Physics  (79)
  • Physics  (58)
  • Wiley-Blackwell  (137)
  • International Union of Crystallography
  • 1985-1989  (137)
  • 1955-1959
  • 1940-1944
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  • Articles  (137)
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  • Wiley-Blackwell  (137)
  • International Union of Crystallography
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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio calculations on H transfer in the HF trimer (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 781-786 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic (D3h and C3h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H-transfer reactions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270612
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of the geometry of Mn5 (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 231-236 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometry of Mn5 in rare gas matrices has been proposed to be a planar pentagon with 25 unpaired electrons. Simple unrestricted Hartree-Fock (UHF) calculations have been carried out using a basis of STO-6G for 1s, 2s, and 2p orbitals with STO-4G for 3s, 3p, 3d, 4s, and 4p in the HONDO5 program. The structure is optimized at the UHF level using the analytic gradient formalism for a planar pentagon. Binding energies and spinmixing are given for the optimized structure.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340827
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  • 3
    Electronic Resource
    Electronic Resource
    The band description of materials with localizing orbitalsWork supported by the U. S. Department of Energy, BES-Materials Sciences, under contract W-31-109-ENG-38. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 377-392 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Density functional theory is a form of many body theory that maps the problem onto an equivalent single particle-like system by limiting to the ground state (or some limited ensemble). So it should be surprising that this ground state theory could have any relevance whatsoever to the excitation properties of a material, and yet it does when used carefully! However, the most interesting materials involve active orbitals that are at least partially localized in space, and this has profound effects both on the ground state and the excitation spectrum. My long term interest is in Ce and actinide compounds, where the popular concerns are mixed valence, heavy fermions, and the various forms of magnetic transitions. Band structure calculations can give a great deal of information concerning the mechanisms and degree of the localization as will be shown by examples using the Ce and U Ll2 structured materials and the Ce cubic Laves phase materials. There are some difficulties due to an incomplete knowledge of the functions involved that causes an underestimate of the local character. This will be illustrated and discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300735
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  • 4
    Electronic Resource
    Electronic Resource
    Supercomputing and supercomputers for science and engineering in general and for chemistry and biosciences in particularThis paper, presented at the conference, was partially published in Biological and Artificial Intelligence Systems, edited by E. Clementi and S. Chin, Eds. (ESCOM Science Publishers B.V., Leiden, The Netherlands, 1988). (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 3-89 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We start by pointing out relationships between production of information, global simulation, and supercomputing, thus placing our research activities in today's society context. Then we detail the evolution in hardware and software for 1CAP, our experimental supercomputer, which we claim to be especially well suited for supercomputing in science and engineering. A preliminary discussion of 1CAP/3090 (our latest experimental effort) is included. Many examples from different disciplines are provided to verify our assertions. We “prove” our point by presenting an example of global supercomputing. Starting with 3 nuclei and 10 electrons, building up to a single water molecule, then to a few hundred, we learn, for example, about Raman, infrared, and neutron scattering; we then move up to a few hundred thousand molecules to analyze particle flow and obstructions; finally we experiment, but only preliminarily, with a few million particles to learn more on nonequilibrium dynamics as in the Rayleigh-Benard systems. In this way, quantum mechanics is overlapped with statistical mechanics and expanded into microdynamics. The entire paper is finally reanalyzed from a different perspective, presenting rather systematically, even if most briefly, our ideas on “modern” computational chemistry, where quantum mechanics is as much needed as fluid dynamics and graphics. In this section the main computational techniques are analyzed in terms of computer programs and their associated flow diagrams to solve the basic equations using parallel supercomputers.
    Additional Material: 33 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350103
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  • 5
    Electronic Resource
    Electronic Resource
    Pair-excitation MCSCF treatment of small molecules in an optimized Slater-Transform-Preuss basis set (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 551-562 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pair-excitation multiconfigurational self-consistent field (PEMCSCF) treatment of 11 small molecules (LiH, BeH2, BH3, BF, CH4, C2H4, C2H2, CH2O, NH3, H2O, and HF) has been carried out in a minimum basis set of Slater Transform Preuss functions as fitted by six cartesian gaussians (STP-6G). The advantages of accuracy without using a split basis are shown by comparison to familiar 4-31G and 6-31G calculations using molecular geometries optimized with STO-6G basis sets. A benefit is shown for the use of minimum basis fitted to STP functions: they overemphasize long-tail radial dependence to achieve long range basis sensitivity without increasing the basis size at the AO-to-MO transformation step in the configuration interaction portion of the MCSCF algorithm. Fully optimized STP-6G parameters are given and appear to be transferable as shown for acrolein. A FORTRAN listing of the full least squares fitting algorithm is available* for in situ generation of STP-6G orbitals energetically superior to 4-31G, or a less accurate STP-6G 1S, 2S, and 2P basis may be scaled directly as if they were STO-6G functions, but with considerably lower energy that with an STO-6G basis.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320502
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  • 6
    Electronic Resource
    Electronic Resource
    Generating wave functions from classical trajectory calculations: The divergence of streamlines (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 239-244 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave functions can be written, for short de Broglie wavelengths, in an eikonal form where the preexponential factor relates to the divergence of streamlines. A method is presented to calculate this divergence by generating the Jacobian of a variable transformation along a classical trajectory without requiring the simultaneous integration of adjacent trajectories. For a system with N + 1 degrees of freedom, there are 2(N + 1)2 differential equations that must be solved simultaneously to generate the trajectories and the Jacobian. Results are presented for a photodissociation cross section calculation in which the eikonal wave functions have been used in the transition integrals.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320726
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  • 7
    Electronic Resource
    Electronic Resource
    The anionic polymerization of butadiene in the presence of dipiperidinoethane (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 23 (1985), S. 1997-2003 
    Details
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The polymerization of butadiene by lithium-based initiators in aliphatic hydrocarbon solvents in the presence of dipiperidinoethane gives a highly 1,2 structure. This system was studied to determine the factors that govern the structure. The effect of this complexing agent on the kinetics of propagation, the microstructure of the polymer, and the ultraviolet spectrum of the active chain end was measured. The results suggest that more than one solvated species form, all giving highly 1,2 polymer structures, but that a solvate containing one chain end with one dipiperidinoethane molecule is the principal reacting species which gives close to 100% 1,2 structure. This reacting center has a high proportion of trans-structure in the allyllic ion, únlike most complexed active chain ends, which are often highly cis. It is this transstructure in the ion that is thought to be responsible for the polymer structure.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.170230714
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  • 8
    Electronic Resource
    Electronic Resource
    NMR self-diffusion study of polyethylene and paraffin melts (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 23 (1985), S. 387-404 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The self-diffusion coefficient D of paraffin and polyethylene melts - covering the range between N = 19 and 103 where N is the number of monomeric units - was measured by the pulsed-magnetic-field-gradient NMR method for diffusion times between 3 ms and 1 s. For the paraffins, D is proportional to N-2 though the molecular weights are smaller than the critical molecular weight for entanglement. In polyethylene, melts a strong dependence of the diffusion coefficient on the diffusion time is observed, whereas no such dependence is found in paraffin melts. A mathematical formalism for describing spin-echo attenuation in terms of a velocity autocorrelation function is shown to yield qualitative agreement with the experimental results.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.180230212
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  • 9
    Electronic Resource
    Electronic Resource
    Far-infrared studies of microphase separation in sulfonated ionomers (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 23 (1985), S. 1869-1881 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Far-infrared spectra of a series of un-neutralized and neutralized lightly sulfonated polystyrenes with varying sulfonation levels have been investigated to seek spectroscopic evidence for microphase separation known to control the physical properties of these polymers. Broad, strong absorbance bands, not found in the spectrum of unmodified polystyrene, are observed in the spectra of the sulfonated analogs. The effects on the far-infrared spectra both of sulfonation level and of the mass and charge of the neutralizing cation are discussed in terms of cation motion and the formation of ion-rich domains.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.180230911
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  • 10
    Electronic Resource
    Electronic Resource
    Reduction in the moisture absorption of cured MY720/DDS epoxy resins (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 23 (1985), S. 2931-2945 
    Details
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thin films of cured MY720/DDS epoxy resins were treated with blocking reagents for hydroxyl, amine, and epoxide functional groups. Infrared spectroscopy (IR) and differential scanning calorimetry (DSC) were used to monitor the progress of the reaction. Treated films were soaked in distilled water at 30°C for 720 h, and the corresponding moisture absorption determined gravimetrically. Samples treated with N-methyl-N-t-butyldimethylsilyl trifluroacetamide (MTBSTFA) containing 1% t-butyldimethylchlorosilane (TBDMCS) in dimethylsulfoxide (DMSO) at 30°C showed a maximum reduction in the IR peak at 3400 cm-1 (OH and NH) of 39% and a 100% reduction in the epoxide peak at 904 cm, -1. The moisture absorption was 1.9%, a reduction of 58% compared to the untreated films (ca. 4.5%). The reactions show dependencies on time and temperature and are diffusion controlled. Samples treated with trimethylsilyl isocyanate (TMSI) in DMSO a 70°C showed 72% reduction in the 3400 cm-1 IR peak; DSC thermograms do not show an exothermic energy, suggesting that all epoxide groups reacted. These reactions are primarily dependent on time and temperature. The moisture absorption of TMSI treated samples was 1.0% (75% reduction). Samples were also treated with m-trifluoromethyl phenyliscyanate (MTFPI). The reduction in the IR peak at 3400 cm-1 was 9%, but the moisture absorption was 2.4% - a reduction of 47%.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.170231204
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