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.     

线状锗等离子体X射线线谱的时间分辨测量

用自行研制的X射线条纹晶体谱仪首次测量了线状锗等离子体的X射线时间分辨谱。给出了类Ne-锗L线共振线的时间演化过程,并用类Ne-锗L线共振线与其双电子俘获伴线的相对强度比粗估了锗等离子体的电子温度及其随时间的变化,实验给出了X光激光增益区介质的电子温度为400～760eV,同时给出了电子温度保持相对恒定的时间不小于90ps(电子温度变化小于2％)。     

Experimental modelling of high frequency circuits at low audio frequencies part I

At microwave frequencies, frequent use is made in circuit design of the electrical properties of short lengths of resistively terminated transmission line. It will be shown in the following contribution that circuits based on high frequency distributed lines can usefully be modelled at low audio frequencies using lumped element lines.     

Projective-type axioms for the hyperbolic plane

It is shown that the Laws of Pappus and Desargues may replace the Axiom of Projectivities in Menger's development of hyperbolic geometry from axioms of alignment.     

Sputtering yield of chromium by argon and xenon ions with energies from 50 to 500 eV

A radioactive tracer technique is described for the quantitative measurement of the sputtering yield of a target material electroplated on a copper substrate. Sputtering yields of chromium by argon and xenon ions with energies from 50 to 500 eV are reported. The ion beams, having a current density ranging from 0.01 to 0.1 mA/cm² at an operating pressure of 2×10^–5 Torr, were produced by a low-energy ion gun. The sputtered atoms were collected on an aluminum foil surrounding the target. ⁵¹Cr was used as the tracer isotope. The results indicate that the radioactive tracer technique is sensitive enough in measuring the extremely small amount of sputtered material at low ion currents and low ion energies.     

Magnetic resonance imaging: a new window into industrial processing.

Although the most important use of nuclear magnetic resonance imaging (MRI) continues to be for diagnostic medicine, recognition is being gained for many nonmedical applications. Examples include the following areas: petrogeology, food, agriculture, polymers and polymer-composites, and pharmaceuticals. These areas all involve studies of species that have short spin-spin relaxation times, and consequently need far fast gradient switching. These technical details are discussed and typical applications given.     

A Primitive Non-symmetric 3-Class Association Scheme on 36 Elements with p11 = 0 Exists and is Unique

In this paper we construct a primitive, non-symmetric 3-class association scheme with parameters v = 36, v₁ = 7, p¹₁₁ = 0 and p²₁₁ = 4 and show that such a scheme is determined by its parameters.     

Detailed nuclear structure studies far from stability

State-of-the-art spectroscopy of nuclei far from stability has achieved an extraordinary level of sophistication and detail in the last ten years. In principle, if a state can be populated, it can be characterized by its energy, spin, parity, and major decay paths. Sometimes its lifetime can be measured. In practice, one is confronted with enormous complexity. To convert raw spectroscopic data into nuclear structure data involves a complex process of disentangling gamma rays and conversion electrons into decay schemes. Specifically, coincidence techniques, especially coincidence intensities, play a crucial role in this process. Recent examples and methods from work done at UNISOR are presented.     

Dielectric relaxation in polar nematic liquid crystals

The relationship between the complex dielectric permittivity tensor of a polar nematic liquid crystal and the autocorrelation matrix for the permanent dipole moment of a molecule is obtained. The theory is applicable to the whole frequency range which characterizes orientational relaxation in liquid crystals (up to ∼ 5 THz). The models of rotational diffusion and extended rotational diffusion in a mean field nematic potential are used to evaluate the dielectric absorption and dispersion in nematics.     

Expression of theSU(2) rotation matrices D( j ) in terms of normalized irreducible tensorial matrices

TheSU(2) rotation matricesD ^(j), specified in terms of axis and angle of rotation, are expressed as linear combination of normalized irreducible tensorial matricces (NITM) of rankl = 0 to 2j rotated to the polar angles of the axis. The rotated NITM are constructed from spherical harmonics of the same rank. Since this formulation requires no matrix products, it may be computationally more efficient than Euler angle formulas, particularly for largej. Rotated NITM and formulas for theD ^(j) withj = 1/2 andj = 1 are written out explicitly. A formula for the structure constants of the products of conformable NITM is also given in terms of 3-j and 6-j symbols.