Direct SCF structure optimization of large molecules on networks of workstations

A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.     

Spin-trapped hydroxyl free radicals studied at low field by Field-Cycled Dynamic Nuclear Polarization

The technique of Field-Cycled Dynamic Nuclear Polarization (FC-DNP) involves the EPR irradiation of a free radical solution and the subsequent observation of the NMR signal, the experiment being carried out at a range of magnetic field strengths in order to measure the free radical’s EPR spectrum. In this work FC-DNP has been used to study the EPR spectrum of DMPO spin-trapped hydroxyl free radicals at magnetic field strengths between 0.5 mT and 13.0 mT (5–130 Gauss). The low-field EPR spectrum contains six separate EPR lines, in contrast to the well-known X-band spectrum where only four are seen. Knowledge of the spin-adduct’s EPR spectrum will be of use to workers involved in low-field EPR, especially those conducting biological or in-vivo spin-trapping experiments.     

Wigner-space synthesis of discrete-time periodic signals

A procedure that facilitates at least-squares synthesis of periodic, discrete-time signals from Wigner quasi-distributions is proposed. The scheme is based on expanding the desired time sequence on a generally nonorthogonal, Gabor-type basis whose associated biorthogonal function presumably exists. The specific basis selection may crucially affect the efficiency and quality of the ensuing synthesis procedure. The cited basis type constitutes a considerable generalization over the standardly used orthogonal variety, thus creating previously unavailable degrees of freedom. Of primary significance is the acquired capability of generating time-frequency basis functions that are well localized. Localization is a highly desirable property that can advantageously serve in various applications. It is shown and numerically demonstrated that benefits of localization as well as the fact that achieving effective time-frequency basis localization renders a certain degree of oversampling unavoidable     

Crystal field and magnetic properties of the tetragonal TbNi2Si2 compound

The magnetic properties of a TbNi₂Si₂ single crystal have been investigated experimentally by specific heat, anisotropy of the susceptibility and magnetization, and inelastic neutron scattering, leading to the determination of its fundamental coupling parameters. The lowest crystalline electric field states are two singlets close to each other, that explains the different magnetic structures evidenced in TbNi₂Si₂: an amplitude modulated structure, close to T _N , a simple antiferromagnetic one at low temperature and an antiphase one when an external magnetic field is applied along the c direction.     

Selective saturation and inversion of multiple resonances in high-resolution solid-state 13C experiments using slow spinning CP/MAS and tailored DANTE pulse sequences.

Taking advantage of the long 13C T1 values generally encountered in solids, selective saturation and inversion of more than one resonance in 13C CP/MAS experiments can be achieved by sequentially applying several DANTE pulse sequences centered at different transmitter frequency offsets. A new selective saturation pulse sequence is introduced composed of a series of 90 degrees DANTE sequences separated by interrupted decoupling periods during which the selected resonance is destroyed. Applications of this method, including the simplification of the measurement of the principal values of the 13C chemical shift tensor under slow MAS conditions, are described. The determination of the aromaticity of coal using a relatively slow MAS rate is also described.     

Enhancement of the backscattered intensity from fractal aggregates

Comparative measurements were conducted for the backscattered intensities of light from uniform random and fractal aggregated media. Different features are found for the backscattered intensity peak shapes. A crossover between the θ^1-D and θ^-2 dependences of the backscattered intensity occurs in the case of fractal aggregated medium, where D indicates the fractal dimension.     

Gain depletion due to amplified spontaneous emission in multi-pass laser amplifiers

Calculations of the effects of amplified spontaneous emission (ASE) in laser amplifiers designed to amplify sub-picosecond pulses are presented. A one-dimensional code is used with some simple approximations to account for aspect ratio variation in cases of cylindrical symmetry. Gain depletion due to ASE is compared for various multi-pass geometries. Optimisation for short pulse amplification of a telescopic, beam-expanding, 4-pass amplifier is considered.On leave from Electrotechnical Laboratory, Tsukuba, Ibaraki, Japan     

Analysis of a resonant-cavity enhanced GaAs/AlGaAs MSMphotodetector

The authors have developed a 2-D device simulator for heterostructure metal-semiconductor-metal (MSM) photodetectors. They have incorporated a model of multilayer optics into the simulator and used it to analyze the temporal response of a resonant-cavity enhanced heterostructure with a confining buffer layer and a distributed Bragg reflector (DBR). The authors show that through fine tuning the layer thicknesses, optical resonance enhancement of the light absorption can be obtained     

Excited-state-absorption cross sections and amplifier modeling inthe 1300-nm region for Nd-doped glasses

The performance of Nd³⁺-doped fibre amplifiers is limited by strong excited-state absorption (ESA) of the signal, and, even for fluorozirconate glasses, ESA prevents the important region below 1320 nm from being used. To quantify this limitation and explore alternative host materials, ESA and stimulated-emission cross sections have been measured for a representative group of glass compositions. These parameters have been used in an accurate fiber-amplifier model to provide the first quantitative comparisons of performance for Nd³⁺ -doped glasses in the 1300-nm band as a function of host     

Diffraction characteristics of superimposed holographic gratings inplanar optical waveguides

A coupled-mode analysis of superimposed holographic transmission gratings in single-mode planar optical waveguides is presented. The diffraction characteristics are shown to be sensitive to the polarization of the incident wave, the angular separation of the output waves and the relative index modulation between the gratings. The coupling between gratings affects the diffraction efficiencies and decreases the angular and wavelength selectivities. Nevertheless, good channel separation and high fanout can be obtained together