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  • Articles  (189)
  • 1990-1994  (189)
  • 1993  (189)
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  • 1990-1994  (189)
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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the insertion of nickel in the CH bond of CH4. Electronic structure calculations and dynamics (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 8810-8818 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The insertion of a nickel atom in the CH bond of CH4 is calculated using density functional theory by determining the transition state and the dissociated state of HNiCH3. A barrier for nickel insertion of 40.7 kJ/mol is found and its origin is discussed. The insertion is exothermic by 34.0 kJ/mol. From the potential energy surface at the transition state and the dissociated state vibrational and rotational frequencies are obtained. Unimolecular and bimolecular transition state theory is used for the calculation of rate constants, sticking coefficients, and activation energies for the nickel insertion reaction as well as the nickel elimination reaction. Activation energies for nickel insertion in both CH4 and CD4 are small compared with other theoretical work. A moderate kinetic isotope effect for the insertion reaction is found when all hydrogens are substituted by deuterium, whereas no significant kinetic isotope effect is found for nickel elimination. Hydrogen tunneling corrections on rate coefficients are also evaluated, but their effect is negligible. Sticking coefficients are small, which is consistent with experimental sticking coefficients of CH4 on nickel surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464490
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  • 2
    Electronic Resource
    Electronic Resource
    Measuring the similarity between trajectories using clustering techniques (1993)
    Woodbury, NY : American Institute of Physics (AIP)
    Chaos 3 (1993), S. 143-151 
    Details
    ISSN: 1089-7682
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A clustering method has been developed to group signals that display similar dynamic behavior. The procedure involves using the method of time delay embedding to construct a trajectory in state space from a time series. Certain features that characterize the geometry of the trajectory have been defined. These features were subjected to a series of statistical tests to determine their usefulness in a hierarchical clustering analysis. The latter is aimed at finding groups of similar trajectories. The trajectory-based clustering algorithm has been applied to simulated data, which included both stochastic data generated by a linear AR model, and nonlinear data generated by a Duffing oscillator. The results show that the algorithm works reliably in both cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.165980
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  • 3
    Electronic Resource
    Electronic Resource
    The low lying electronic states of O−3 (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 1271-1277 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The energies of the three lowest lying excited states of the ozonide anion (1 2B2, 1 2A1, 1 2A2) at the optimized geometry of the X 2B1 ground state are theoretically predicted at the MRCI-SD level of theory using large atomic natural basis sets. The calculated vertical excitation energy Tv=2.85 eV for the 1 2A2←X 2B1 transition, which has a large transition moment, is in good agreement with the experimental results for the isolated O3− anion in host matrices and solution between 2.69–2.81 eV. The state symmetry forbidden transition 1 2B2←X 2B1 is calculated with Tv=2.26 eV. The excitation energy for the 1 2A1←X 2B1 transition is theoretically predicted with Tv=2.28 eV and a very low transition moment. The theoretical results are also discussed in comparison with recently observed low lying absorption bands of O3−.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465371
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  • 4
    Electronic Resource
    Electronic Resource
    A multiconfiguration time-dependent Hartree approximation based on natural single-particle states (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 4055-4063 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The time-dependent Schrödinger equation is solved with a multiconfiguration form for the state. It is shown that the use of natural single-particle states results in a minimal number of configurations. The equations of motion of the natural single-particle states are derived by differentation with respect to time of the defining equations, which are eigenvalue equations of reduced density matrices. The method is tested on a two-dimensional model of H2 dissociation on a transition metal surface. It is shown that numerically exact solutions can be obtained. Computation times and memory requirements are less than for methods that solve the time-dependent Schrödinger equation directly.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466101
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  • 5
    Electronic Resource
    Electronic Resource
    Ionization potential and electron affinity of the Au atom and the AuH molecule by all-electron relativistic configuration interaction and propagator techniques (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 3945-3951 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the results of all-electron relativistic and nonrelativistic ab initio calculations on ionization potentials, electron affinities, and excitation energies for the gold atom and the gold hydride molecule. Values obtained from selecting multireference configuration interaction (CI) methods, full-class singles–doubles multireference CI, averaged coupled pair functional (ACPF), and various Green's function methods {outer valence Green's function (OVGF), algebraic diagrammatic construction in third order [ADC(3)]} are compared and generally found to be in good agreement. Relativistic effects are taken into account by means of the spin-free no-pair Hamiltonian obtained from a second-order Douglas–Kroll transformation. The influence of relativistic effects and electron correlation on the investigated properties is discussed. As far as experiments are available, our calculations are in good agreement with the measurements. Our best estimate for the ionization potential of the gold atom is 9.08 eV (experiment 9.22 eV) and 2.28 eV for the electron affinity (experiment 2.31 eV).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464021
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  • 6
    Electronic Resource
    Electronic Resource
    Bimorph stepping motor for point-contact experiments (1993)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 64 (1993), S. 1347-1350 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A rotating piezoelectric device, which uses the so-called slip-stick mechanism for micropositioning is presented. The device is especially designed for use in point-contact experiments at very low temperatures in high magnetic fields. Two typical applications are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1144091
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  • 7
    Electronic Resource
    Electronic Resource
    Calculated fluid evolution path versus fluid inclusion data in the COHN system as exemplified by metamorphic rocks from Rogaland, south-west Norway (1993)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 11 (1993), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Fluid evolution paths in the COHN system can be calculated for metamorphic rocks if there are relevant data regarding the mineral assemblages present, and regarding the oxidation and nitrodation states throughout the entire P-T loop. The compositions of fluid inclusions observed in granulitic rocks from Rogaland (south-west Norway) are compared with theoretical fluid compositions and molar volumes. The fluid parameters are calculated using a P-T path based on mineral assemblages, which are represented by rocks within the pigeonite-in isograd and by rocks near the orthopyroxene-in isograd surrounding an intrusive anorthosite massif. The oxygen and nitrogen fugacities are assumed to be buffered by the coexisting Fe-Ti oxides and Cr-carlsbergite, respectively. Many features of the natural fluid inclusions, including (1) the occurrence of CO2-N2-rich graphite-absent fluid inclusions near peak M2 metamorphic conditions (927° C and 400 MPa), (2) the non-existence of intermediate ternary CO2-CH4-N2 compositions and (3) the low-molar-volume CO2-rich fluid inclusions (36–42 cm3 mol−1), are reproduced in the calculated fluid system. The observed CO2-CH4-rich inclusions with minor N2 (5 mol%) should also include a large proportion of H2O according to the calculations. The absence of H2O from these natural high-molar-volume CO2-CH4-rich inclusions and the occurrence of natural CH4-N2-rich inclusions are both assumed to result from preferential leakage of H2O. This has been previously experimentally demonstrated for H2O-CO2-rich fluid inclusions, and has also been theoretically predicted. Fluid-deficient conditions may explain the relatively high molar volumes, but cannot be used to explain the occurrence of CH4-N2-rich inclusions and the absence of H2O.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1993.tb00153.x
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  • 8
    Electronic Resource
    Electronic Resource
    Binding of DAPI analog 2,5-bis(4-amidinophenyl)furan to DNA (1993)
    s.l. : American Chemical Society
    Biochemistry 32 (1993), S. 6605-6612 
    Details
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/bi00077a013
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  • 9
    Electronic Resource
    Electronic Resource
    Flat-phasefront fanout-type power amplifier employing resonant-optical-waveguide structures (1993)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 63 (1993), S. 3113-3115 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A novel type of fanout master-oscillator power amplifier (MOPA) device using resonant antiguided structures is proposed, modeled, and demonstrated. Light injected in the central antiguide of an antiguided structure fans out, with increasing device length, due to resonant transmission between adjacent antiguide cores. After 1-mm device length the emitting aperture becomes ≈100 μm wide, and the beam has a flat phasefront. The device has a strong built-in index step (Δn=0.02–0.05), which makes it insensitive to the problems encountered with conventional fanout-type amplifiers: filamentation and drive-dependent beam pattern. Experimental results include flat-phasefront and a diffraction-limited emission from a 130-μm-wide exit aperture when the entry aperture is a 3-μm-wide antiguide core.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.110220
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  • 10
    Electronic Resource
    Electronic Resource
    Injection locking of leaky-wave coupled resonant optical waveguide arrays (1993)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 62 (1993), S. 547-549 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Injection locking of mutually coupled resonant antiguided arrays, consisting of up to four ten-element arrays, has been demonstrated. External injection causes single-longitudinal mode operation, and enhanced phase-locking of the coupled arrays. The injected signal is distributed via leaky-wave coupling, so that the master-oscillator signal injected into one element (3 μm) of one array locks the whole array ensemble (223 μm wide aperture). Wavelength tuning is achieved over a 12 A(ring) spectral range for two coupled arrays, and has no impact on the coupled array far-field pattern.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.108906
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