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At least 91 records · Page 5

Theoretical confirmation of a 4-Delta ground state for FeH

Large CAS SCF/multireference configuration interaction (MRCI) and modified coupled pair functional (MCPF) calculations are carried out for the 4-Delta and 6-Delta states of FeH using very large Gaussian basis sets. At the MCPF level, 3s and 3p correlation preferentially lowers the 4-Delta state by 0.10 eV. Adding this inner-shell correlation effect to our best CAS SCF/MRCI+Q valence treatment results in a 4-Delta-6 Delta separation of 0.16 eV. This supports the interpretation of the photodetachment spectra of Stevens et al. (1983) that places the 6-Delta state about 0.25 eV above the 4-Delta ground state.

Bauschlicher, Charles W., Jr.

Transverse momentum dependent two-pion Bose-Einstein correlations in Au + Au collisions at 11.6 A (center-dot) GeV/c

Bose-Einstein correlations of (pi)(sup +)(pi)(sup +) and (pi)(sup -) (pi)(sup -) pairs collected by the BNL-E866 Forward Spectrometer in 11.6 A(center-dot)GeV/c Au + Au collisions have been measured. The data were analyzed using three-dimensional correlation functions parameterized by the Yano-Koonin-Potgoretskii and Bertsch-Pratt formalism to study transverse momentum dependent source parameters. Rapid decreases of longitudinal source radii and slower decreases in the transverse parameters with increasing transverse momentum were observed, which suggests a strong longitudinal and some transverse expansion. A freeze-out time (tau)(sub 0) was derived as 4.5--5 fm/c, under the assumption of the freeze-out temperature T = 130 MeV, and the duration of emission was found to be (delta)(tau) (approx) 2--4 fm/c.

Lee, J. H.

Very High-Frequency (VHF) ionospheric scintillation fading measurements at Lima, Peru

During the spring equinox of 1970, scintillating signals at VHF (136.4 MHz) were observed at Lima, Peru. The transmission originated from ATS 3 and was observed through a pair of antennas spaced 1200 feet apart on an east-west baseline. The empirical data were digitized, reduced, and analyzed. The results include amplitude probability density and distribution functions, time autocorrelation functions, cross correlation functions for the spaced antennas, and appropriate spectral density functions. Results show estimates of the statistics of the ground diffraction pattern to gain insight into gross ionospheric irregularity size, and irregularity velocity in the antenna planes.

Blank, H. A.

Method and apparatus for measuring frequency and phase difference

The present invention is a system for deriving direct digital indications of frequency and phase difference between two incoming pulse trains adaptable for collision avoidance systems or the like. A pair of radar beams are directed toward a target and corresponding beams returning therefrom are detected. A digital difference circuit forms a pulse train from the Doppler shift frequencies of each beam pair having a repetition rate functionally related to the difference in magnitude of the shift frequencies. Pulses from the pulse train are counted as a function of time. Visual indications thereof on display are correlative to target position relative to beams.

Shores, Paul

On the bond distance in methane

The equilibrium bond distance in methane was optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valence correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa

On the bond distance in methane

The equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa

Method and apparatus for measuring frequency and phase difference

A system for deriving direct digital indications of frequency and phase difference between two incoming pulse trains adaptable for collision avoidance systems or the like. A pair of radar beams 152 and 152A are directed toward a target 153 and corresponding beams 154 and 154A returning therefrom are detected. A digital difference circuit 110 forms a pulse train 66 from the Doppler shift frequencies of each beam pair having a repetition rate functionally related to the difference in magnitude of the shift frequencies. Pulses from the pulse train are counted as a function of time. Visual indications thereof on display 144 are correlative to target position relative to beams 152 and 152A.

Kobayashi, Herbert S.

Theoretical study of the electric dipole moment function of the ClO molecule

The potential energy function and electric dipole moment function (EDMF) are computed for ClO X 2Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 + or - 2 per sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, L. G. M.

Tools for Analysis and Visualization of Large Time-Varying CFD Data Sets

In the second year, we continued to built upon and improve our scanline-based direct volume renderer that we developed in the first year of this grant. This extremely general rendering approach can handle regular or irregular grids, including overlapping multiple grids, and polygon mesh surfaces. It runs in parallel on multi-processors. It can also be used in conjunction with a k-d tree hierarchy, where approximate models and error terms are stored in the nodes of the tree, and approximate fast renderings can be created. We have extended our software to handle time-varying data where the data changes but the grid does not. We are now working on extending it to handle more general time-varying data. We have also developed a new extension of our direct volume renderer that uses automatic decimation of the 3D grid, as opposed to an explicit hierarchy. We explored this alternative approach as being more appropriate for very large data sets, where the extra expense of a tree may be unacceptable. We also describe a new approach to direct volume rendering using hardware 3D textures and incorporates lighting effects. Volume rendering using hardware 3D textures is extremely fast, and machines capable of using this technique are becoming more moderately priced. While this technique, at present, is limited to use with regular grids, we are pursuing possible algorithms extending the approach to more general grid types. We have also begun to explore a new method for determining the accuracy of approximate models based on the light field method described at ACM SIGGRAPH '96. In our initial implementation, we automatically image the volume from 32 equi-distant positions on the surface of an enclosing tessellated sphere. We then calculate differences between these images under different conditions of volume approximation or decimation. We are studying whether this will give a quantitative measure of the effects of approximation. We have created new tools for exploring the differences between images produced by various rendering methods. Images created by our software can be stored in the SGI RGB format. Our idtools software reads in pair of images and compares them using various metrics. The differences of the images using the RGB, HSV, and HSL color models can be calculated and shown. We can also calculate the auto-correlation function and the Fourier transform of the image and image differences. We will explore how these image differences compare in order to find useful metrics for quantifying the success of various visualization approaches. In general, progress was consistent with our research plan for the second year of the grant.

Wilhelms, Jane

TDR Using Autocorrelation and Varying-Duration Pulses

In an alternative to a prior technique of time-domain-reflectometry (TDR) in which very short excitation pulses are used, the pulses have very short rise and fall times and the pulse duration is varied continuously between a minimum and a maximum value. In both the present and prior techniques, the basic idea is to (1) measure the times between the generation of excitation pulses and the reception of reflections of the pulses as indications of the locations of one or more defects along a cable and (2) measure the amplitudes of the reflections as indication of the magnitudes of the defects. In general, an excitation pulse has a duration T. Each leading and trailing edge of an excitation pulse generates a reflection from a defect, so that a unique pair of reflections is associated with each defect. In the present alternative technique, the processing of the measured reflection signal includes computation of the autocorrelation function R(tau) identical with fx(t)x(t-tau)dt where t is time, x(t) is the measured reflection signal at time t, and taus is the correlation interval. The integration is performed over a measurement time interval short enough to enable identification and location of a defect within the corresponding spatial interval along the cable. Typically, where there is a defect, R(tau) exhibits a negative peak having maximum magnitude for tau in the vicinity of T. This peak can be used as a means of identifying a leading-edge/trailing-edge reflection pair. For a given spatial interval, measurements are made and R(tau) computed, as described above, for pulse durations T ranging from the minimum to the maximum value. The advantage of doing this is that the effective signal-to-noise ratio may be significantly increased over that attainable by use of a fixed pulse duration T.

Lucena, Angel

Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct.

correlation function

The estimation of genetic divergence

Consideration is given to the criticism of Nei and Tateno (1978) of the REH (random evolutionary hits) theory of genetic divergence in nucleic acids and proteins, and to their proposed alternative estimator of total fixed mutations designated X2. It is argued that the assumption of nonuniform amino acid or nucleotide substitution will necessarily increase REH estimates relative to those made for a model where each locus has an equal likelihood of fixing mutations, thus the resulting value will not be an overestimation. The relative values of X2 and measures calculated on the basis of the PAM and REH theories for the number of nucleotide substitutions necessary to explain a given number of observed amino acid differences between two homologous proteins are compared, and the smaller values of X2 are attributed to (1) a mathematical model based on the incorrect assumption that an entire structural gene is free to fix mutations and (2) the assumptions of different numbers of variable codons for the X2 and REH calculations. Results of a repeat of the computer simulations of Nei and Tateno are presented which, in contrast to the original results, confirm the REH theory. It is pointed out that while a negative correlation is observed between estimations of the fixation intensity per varion and the number of varions for a given pair of sequences, the correlation between the two fixation intensities and varion numbers of two different pairs of sequences need not be negative. Finally, REH theory is used to resolve a paradox concerning the high rate of covarion turnover and the nature of general function sites as permanent covarions.

Holmquist, R.

The analytical representation of viscoelastic material properties using optimization techniques

This report presents a technique to model viscoelastic material properties with a function of the form of the Prony series. Generally, the method employed to determine the function constants requires assuming values for the exponential constants of the function and then resolving the remaining constants through linear least-squares techniques. The technique presented here allows all the constants to be analytically determined through optimization techniques. This technique is employed in a computer program named PRONY and makes use of commercially available optimization tool developed by VMA Engineering, Inc. The PRONY program was utilized to compare the technique against previously determined models for solid rocket motor TP-H1148 propellant and V747-75 Viton fluoroelastomer. In both cases, the optimization technique generated functions that modeled the test data with at least an order of magnitude better correlation. This technique has demonstrated the capability to use small or large data sets and to use data sets that have uniformly or nonuniformly spaced data pairs. The reduction of experimental data to accurate mathematical models is a vital part of most scientific and engineering research. This technique of regression through optimization can be applied to other mathematical models that are difficult to fit to experimental data through traditional regression techniques.

Hill, S. A.

The effect of higher than double excitations on the F + H2 to FH + H barrier

The averaged coupled-pair functional (ACPF) method is used to calculate the barrier height and saddle-point geometry for the reaction F + H2 yields FH + H. The theoretical basis of the calculation method is outlined, and results for both 7-electron and 9-electron correlations are presented in tables and shown to be consistent with a barrier of 1.65 kcal/mol. The ACPF results are found to be in good agreement with the Davidson-corrected multireference CI computations of Bauschlicher et al. (1988) and with the results obtained by Scuseria and Schaefer (1988) using a CI method which accounts for all single, double, triple, and quadruple excitations.

Bauschlicher, Charles W., Jr.

Core noise investigation of the CF6-50 turbofan engine

The contribution of the standard production annular combustor to the far-field noise signature of the CF6-50 engine was investigated. Internal source locations were studied. Transfer functions were determined for selected pairs of combustor sensors and from two internal sensors to the air field. The coherent output power was determined in the far-field measurements, and comparisons of measured overall power level were made with component and engine correlating parameters.

Doyle, V. L.

Analog Binaural Circuits for Detecting and Locating Leaks

Very-large-scale integrated (VLSI) analog binaural signal-processing circuits have been proposed for use in detecting and locating leaks that emit noise in the ultrasonic frequency range. These circuits would be designed to function even in the presence of intense lower-frequency background noise that could include sounds associated with flow and pumping. Each of the proposed circuits would include the approximate electronic equivalent of a right and a left cochlea plus correlator circuits. A pair of transducers (microphones or accelerometers), corresponding to right and left ears, would provide the inputs to their respective cochleas from different locations (e.g., from different positions along a pipe). The correlation circuits plus some additional external circuits would determine the difference between the times of arrival of a common leak sound at the two transducers. Then the distance along the pipe from either transducer to the leak could be estimated from the time difference and the speed of sound along the pipe. If three or more pairs of transducers and cochlear/correlator circuits were available and could suitably be positioned, it should be possible to locate a leak in three dimensions by use of sound propagating through air.

Hartley, Frank T.

Axisymmetric Flow Properties for Magnetic Elements of Differing Strength

Aspects of the structure and dynamics of the flows in the Sun's surface shear layer remain uncertain and yet are critically important for understanding the observed magnetic behavior. In our previous studies of the axisymmetric transport of magnetic elements we found systematic changes in both the differential rotation and the meridional flow over the course of Solar Cycle 23. Here we examine how those flows depend upon the strength (and presumably anchoring depth) of the magnetic elements. Line of sight magnetograms obtained by the HMI instrument aboard SDO over the course of Carrington Rotation 2097 were mapped to heliographic coordinates and averaged over 12 minutes to remove the 5-min oscillations. Data masks were constructed based on the field strength of each mapped pixel to isolate magnetic elements of differing field strength. We used Local Correlation Tracking of the unmasked data (separated in time by 1- to 8-hours) to determine the longitudinal and latitudinal motions of the magnetic elements. We then calculated average flow velocities as functions of latitude and longitude from the central meridian for approx 600 image pairs over the 27-day rotation. Variations with longitude indicate and characterize systematic errors in the flow measurements associated with changes in the signal from disk center to limb. Removing these systematic errors reveals changes in the axisymmetric flow properties that reflect changes in flow properties with depth in the surface shear layer.

Rightmire-Upton, Lisa

Robotic Vision-Based Localization in an Urban Environment

A system of electronic hardware and software, now undergoing development, automatically estimates the location of a robotic land vehicle in an urban environment using a somewhat imprecise map, which has been generated in advance from aerial imagery. This system does not utilize the Global Positioning System and does not include any odometry, inertial measurement units, or any other sensors except a stereoscopic pair of black-and-white digital video cameras mounted on the vehicle. Of course, the system also includes a computer running software that processes the video image data. The software consists mostly of three components corresponding to the three major image-data-processing functions: Visual Odometry This component automatically tracks point features in the imagery and computes the relative motion of the cameras between sequential image frames. This component incorporates a modified version of a visual-odometry algorithm originally published in 1989. The algorithm selects point features, performs multiresolution area-correlation computations to match the features in stereoscopic images, tracks the features through the sequence of images, and uses the tracking results to estimate the six-degree-of-freedom motion of the camera between consecutive stereoscopic pairs of images (see figure). Urban Feature Detection and Ranging Using the same data as those processed by the visual-odometry component, this component strives to determine the three-dimensional (3D) coordinates of vertical and horizontal lines that are likely to be parts of, or close to, the exterior surfaces of buildings. The basic sequence of processes performed by this component is the following: 1. An edge-detection algorithm is applied, yielding a set of linked lists of edge pixels, a horizontal-gradient image, and a vertical-gradient image. 2. Straight-line segments of edges are extracted from the linked lists generated in step 1. Any straight-line segments longer than an arbitrary threshold (e.g., 30 pixels) are assumed to belong to buildings or other artificial objects. 3. A gradient-filter algorithm is used to test straight-line segments longer than the threshold to determine whether they represent edges of natural or artificial objects. In somewhat oversimplified terms, the test is based on the assumption that the gradient of image intensity varies little along a segment that represents the edge of an artificial object.

Mchenry, Michael