Configuration interaction spaces with arbitrary restrictions on orbital occupancies

Configuration interaction (CI) spaces obtained from the full CI space by imposing arbitrary restrictions on the occupancies of molecular orbital (MO) groups are studied. It is proved that such restricted spaces are in a certain sense “closed.” Namely, in the course of the Hamiltonian matrix construction the excitations out of the chosen restricted CI space may be easily replaced by the excitations within this space. © 1996 John Wiley & Sons, Inc.     

Direct CI method in restricted configuration spaces

A configuration interaction (CI) method in restricted CI (RCI) space obtained by imposing inequality-type restrictions on the occupancies of groups of molecular orbitals (MOs) was studied. The direct CI approach in such space was analyzed, and some recommendations concerning practical implementation of the RCI method are given. The corresponding program has been written in FORTRAN 77 for an IBM 486 DX personal computer and has been used for electronic structure calculations on transition metal complexes using a valence MO basis with the INDO approximation. © 1996 by John Wiley & Sons, Inc.     

Axially Symmetric Compact Range Reflectors: Application of the Analytic Regularization Method

An axially symmetric compact range reflector with a blended rolled edge was analyzed and optimized in a rigorous formulation of the diffraction problem. The corresponding boundary-value diffraction problem is solved with the analytic regularization method, which reduces the problem to an operator equation of the second kind, thus guaranteeing a numerically stable and effective solution. The distribution of the surface density and the fields at the aperture and in the near-field zone were obtained and analyzed for different types of the reflector-edge curvature. In addition, a “blending function” was used that esures an infinitely smooth contour across the junction between the paraboloid part of the reflector and its rolled edge. The procedure for determining the optimal edge is carried out in the rigorous formulation of the diffraction problem by minimizing the deviation from a plane wave.     

Efficient cardiac diffusion tensor MRI by three-dimensional reconstruction of solenoidal tensor fields

Tensor tomography is being investigated as a technique for reconstruction of in vivo diffusion tensor fields that can potentially be used to reduce the number of magnetic resonance imaging (MRI) measurements. Specifically, assessments are being made of the reconstruction of cardiac diffusion tensor fields from 3D Radon planar projections using a filtered backprojection algorithm in order to specify the helical fiber structure of myocardial tissue. Helmholtz type decomposition is proposed for 3D second order tensor fields. Using this decomposition a Fourier projection theorem is formulated in terms of the solenoidal and irrotational components of the tensor field. From the Fourier projection theorem, two sets of Radon directional measurements, one that reconstructs the solenoidal component and one that reconstructs the irrotational component of the tensor field, are prescribed. Based on these observations filtered backprojection reconstruction formulae are given for the reconstruction of a 3D second order tensor field and its solenoidal and irrotational components from Radon projection measurements. Computer simulations demonstrate the validity of the mathematical formulations and demonstrate that a realistic model of the helical fiber structure of the myocardial tissue specifies a diffusion tensor field for which the first principal vector (the vector associated with the maximum eigenvalue) of the solenoidal component accurately approximates the first principal vector of the diffusion tensor. A priori knowledge of this allows the orientation of the myocardial fiber structure to be specified utilizing one half of the number of MRI measurements of a normal diffusion tensor field study.     

Mesoscopic surface folding in EK-181 steel polycrystals under uniaxial tension

The work is experimental and theoretical study of folded structures formed on free surfaces of polycrystalline materials under uniaxial tension. General mechanisms by which the folded deformation relief develops are demonstrated with the example of EK-181 steel. Numerical simulation shows that the polycrystalline structure of the material can be a condition responsible for local curvature of its initially flat surface and hence for periodic distribution of normal tensile and compressive stresses.     

A Method for Measuring Surface Relief in the Study of Strain Processes and Estimation of State of Materials under Loading

The paper presents a method and a device for surface-relief measurements in the study of plastic deformation at the meso- and macroscale levels, with the results to be used in nondestructive testing of materials. A block diagram of the computer-controlled system for measuring surface relief of loaded materials is described whose operation principle relies on a direct method of measurements with a commercial roughness indicator. Major technical data of the automated system are given and causes for measurement uncertainties are analyzed. Typical surface relief distribution patterns obtained with the system are reported.     

Effect of the Polyphosphate/Me Molar Ratio in an Aqueous Electrolyte on the Composition of Anodic-Spark Layers at Aluminum Alloys

The manner in which the molar ratio n = [sodium polyphosphate]/[Me cation] in aqueous electrolytes is related to the thickness h and the element content (EC) of anodic layers formed on aluminum and its alloys during electric microbreakdowns (sparks, microarcs) is established. The polyphosphate structure, the electrolyte pH, and the nature and charge of Me cation do not affect dependences of EC and h on n in the case of Mn(II), Pb(II), Mg(II), Zn(II), Ni(II), Y(III), and Eu(III). The film growth mechanism changes with n. The incorporation of P, Me(II), or Me(III) is due to thermolysis of precipitate from electrolyte containing hydrated polyphosphates of Me(II) or Me(III), the thermolysis occurring at the anode under the action of electric breakdowns.     

Effect of dopants and interlayers on the growth of thin insulating films

Surface morphologies of thin dielectric films deposited on gallium arsenide substrates are studied by atomic force microscopy (AFM). The quasi-periodic mesostructure with a corrugated configuration is found to form during the deposition process. A special dopant and thin interlayer at the film–substrate interface are used to decrease the surface roughness. The corrugated Si_xN_yO_z–SiO₂ film surface disappears by introducing Se atoms into the subsurface layer of the semiconductor. The root-mean-square roughness and the fractal dimension techniques are used for the numerical characterization of the surface morphologies of thin insulator films.     

Electronic structure and fluorescence spectrum of the HeO+ cation

Quantum-mechanical calculations of the potential curves of the HeO⁺ ion are preformed which correlate with four lower dissociation limits and indicate the excimer type of the ion. The transition dipole moments of the 2²Σ^?→1²Σ^? and 2⁴Σ^?→1⁴Σ ^? transitions are calculated. The energies and radiative lifetimes of vibrational levels are determined and structural and spectroscopic constants of the states 1²Σ^?, 2²Σ^?, 1⁴Σ^?, and 2⁴Σ^? are calculated. The fluorescence spectrum corresponding to the 2²Σ^?→1²Σ^? and 2⁴Σ^?→1⁴Σ ^? transitions is also calculated. The possibility of lasing at these transitions is discussed.