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At least 1,297 records · Page 72

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NASA NTRS1986

Benchmark full configuration-interaction calculations on H2O, F- and F

Full configuration-interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometries with the H-O bonds stretched. Since the percentage of the self-consistent field (SCF) reference in the full configuration-interaction (FCI) wave function decreases greatly with the bond elongation, the accuracy of techniques based on a single reference do not compare well with the FCI results. However, the results from a complete active space SCF/multireference configuration-interaction (CASSCF/MRCI) treatment are in good agreement with the FCI. Correlation effects in F compared to Ne are far more similar than for F- compared to Ne, despite F- and Ne being isoelectronic. Since the importance of higher than double excitations is more important for F- than F, a very high percentage of the correlation must be obtained to accurately compute the electron affinity. In a CASSCF/MRCI treatment the higher than quadruple excitations contribute 0.02 eV to the electron affinity (EA), even for modest basis sets.

Bauschlicher, C. W., Jr.↗

NASA NTRS1986

Benchmark full configuration-interaction calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction.

Bauschlicher, C. W., Jr.↗

NASA NTRS1985

Electron impact excitation of H2 - Rydberg band systems and the benchmark dissociative cross section for H Lyman-alpha

The cross sections sigma R 1 (2p) for excitation of H Ly-alpha emission produced by electron impact on H2 is reexamined. A more accurate estimate for sigma R 1 (2p) is obtained based on Born approximation estimates of the H2 Rydberg system cross sections using measured relative excitation functions. The obtained value is (8.18 + or -1.2) x 10 to the -18th sq cm at 100 eV, a factor of 0.69 below the value universally applied to cross section measurements over the past decade. Cross sections for the H2 Rydberg systems fixed in magnitude by the Born approximation have also been obtained using experimentally determined excitation functions. Accurate analytic expressions for these cross sections allow the direct calculation of rate coefficients.

Shemansky, D. E.↗

NASA NTRS1986

Benchmark full configuration-interaction calculations on HF and NH2

Bauschlicher, C. W., Jr.↗

NASA NTRS1986

Benchmark full configuration-interaction calculations on H2O, F, and

Full configuration-interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometries with the H-O bonds stretched. Since the percentage of the self-consistent field (SCF) reference in the full configuration-interaction (FCI) wave function decreases greatly with the bond elongation, the accuracy of techniques based on a single reference do not compare well with the FCI results. However, the results from a complete active space SCF/multireference configuration-interaction (CASSCF/MRCI) treatment are in good agreement with the FCI. Correlation effects in F compared to Ne are far more similar than for Fcompared to Ne, despite F- and Ne being isoelectronic. Since the importance of higher than double excitations is more important for F- than F, a very high percentage of the correlation must be obtained to accurately compute the electron affinity. In a CASSCF/MRCI treatment the higher than quadruple excitations contribute 0.02 eV to the electron affinity (EA), even for modest basis sets.

Bauschlicher, C. W., Jr.↗

NASA NTRS1987

Full CI benchmark calculations for several states of the same symmetry

Full CI (FCI) wave functions are used to compute energies for several electronic states of the same symmetry for SiH2, CH2, and CH2(+). It is found that CASSCF/multireference CI wave functions yield results very similar to FCI, irrespective of whether the CASSCF MOs are optimized independently for each state or using an average of the CASSCF energies for all desired states. The ionization potentials and excitation energies obtained from the FCI calculations should help calibrate methods (such as Green's function approaches, equations of motion and propagator methods, and cluster expansions) in which energy differences are computed directly.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1987

Full CI benchmark calculations on N2, NO, and O2 - A comparison of methods for describing multiple bonds

Full configuration interaction (CI) calculations on the ground states of N2, NO, and O2 using a DZP Gaussian basis are compared with single-reference SDCI and coupled pair approaches (CPF), as well as with CASSCF multireference CI approaches. The CASSCF/MRCI technique is found to describe multiple bonds as well as single bonds. Although the coupled pair functional approach gave chemical accuracy (1 kcal/mol) for bonds involving hydrogen, larger errors occur in the CPF approach for the multiple bonded systems considered here. CI studies on the 1Sigma(g +) state of N2, including all single, double, triple, and quadruple excitations show that triple excitations are very important for the multiple bond case, and accounts for most of the deficiency in the coupled pair functional methods.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1987

Full CI benchmark calculations on CH3

Full CI calculations have been performed on the CH3 radical. The full CI results are compared to those obtained using CASSCF/multireference CI and coupled-pair functional methods, both at the equilibrium CH distance and at geometries with the three CH bonds extended. In general, the performance of the approximate methods is similar to that observed in calculations on other molecules in which one or two bonds were stretched.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1988

Accuracy requirements and benchmark experiments for CFD validation

The role of experiment in the development of Computation Fluid Dynamics (CFD) for aerodynamic flow prediction is discussed. The CFD verification is a concept that depends on closely coordinated planning between computational and experimental disciplines. Because code applications are becoming more complex and their potential for design more feasible, it no longer suffices to use experimental data from surface or integral measurements alone to provide the required verification. Flow physics and modeling, flow field, and boundary condition measurements are emerging as critical data. Four types of experiments are introduced and examples given that meet the challenge of validation: flow physics experiments; flow modeling experiments; calibration experiments; and verification experiments. Measurement and accuracy requirements for each of these differ and are discussed. A comprehensive program of validation is described, some examples given, and it is concluded that the future prospects are encouraging.

Marvin, Joseph G.↗

NASA NTRS1987

Circular-to-rectangular duct flows - A benchmark experimental study

A comprehensive set of total pressure and three-component laser velocimetry (LV) data has been obtained within two-circular-to-rectangular transition ducts at low subsonic speeds. This set of reference data was acquired for use in identifying secondary flow mechanisms and for assessing the accuracy of computational procedures for calculating such flows. Data were obtained at the inlet and exit planes of an aspect ratio three (AR3) duct having a length-to-diameter ratio (L/D) of one (1) and an aspect ratio six (AR6) duct having an L/D of three (3). Each duct was unseparated throughout its transition section. Cross-flow-vector plots and contour plots of axial velocity, total pressure, static pressure, axial turbulence, and axial vorticity in the exit plane of each duct are presented.

Patrick, William P.↗

NASA NTRS1988

Full configuration interaction benchmark calculations for TiH

Full configuration interaction (FCI) results for the 3F and 5F states of Ti and the 4Phi and 2Delta states of TiH are presented. While the coupled pair functional (CPF) or modified CPF approaches are found to work well for the 4Phi state of TiH, they do not perform as well for the 2Delta state. Although for mu, the CASSCF/MRCI methods do well for the 2Delta state, when the active space is expanded outside the normal valence definition, the dipole moment is only brought into agreement with the FCI results by natural orbital iterations.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1988

Accuracy requirements and benchmark experiments for CFD validation

The role of experiment in the development of Computational Fluid Dynamics (CFD) for aerodynamic flow prediction is discussed. The CFD verification is a concept that depends on closely coordinated planning between computational and experimental disciplines. Because code applications are becoming more complex and their potential for design more feasible, it no longer suffices to use experimental data from surface or integral measurements alone to provide the required verification. Flow physics and modeling, flow field, and boundary condition measurements are emerging as critical data. Four types of experiments are introduced and examples are given that meet the challenge of validation: flow physics experiments; flow modeling experiments; calibration experiments; and verification experiments. Measurement and accuracy requirements for each of these differ and are discussed. A comprehensive program of validation is described, some examples given, and it is concluded that the future prospects are encouraging.

Marvin, Joseph G.↗

NASA NTRS1988

Evaluation of FIDAP on some classical laminar and turbulent benchmarks

The numerical accuracy of the fluid-dynamics code FIDAP is investigated by means of test computations on two-dimensional flows. The theoretical basis of the algorithm is briefly reviewed, and results for laminar flow in a wall-driven cavity and for both laminar and turbulent flows over a backward-facing step are presented in extensive tables and graphs and characterized in detail. Good agreement with published experimental data and previous computations is obtained for laminar flows using a version of FIDAP without streamlined upwinding (STU). For turbulent flows, the addition of STU is found to be useful, although it causes separation-zone reattachment length to be underpredicted.

Sohn, J. L.↗

NASA NTRS1990

HgCdTe for NASA EOS missions and detector uniformity benchmarks

Important NASA Earth Observing System (EOS) missions, Atmospheric Infrared Sounder (AIRS) and Moderate Resolution Imaging Spectrometer (MODIS-N), which require detector spectral response in the range of 14 to 17 microns at medium background flux levels and operation in the range of temperatures between 65 to 95 K, will be flown beginning in the next few years. Currently, a prime candidate detector technology for these missions is trapping-mode photoconductive HgCdTe devices. These devices can be tailored to the exact cutoff wavelengths required by those missions, and thus offer the performance advantages of an intrinsic detector which is ideally matched to the mission wavelength. Under the long wavelength-background-temperature conditions of these EOS missions, any detector will at best be thermal generation-recombination noise limited. Photoconductive devices are generally preferred under these circumstances, since at elevated temperatures their performance degrades with n(sub i) while for photovoltaic detectors performance degrades as n sub i(exp 2) n sub i is the intrinsic carrier concentration which is a function of alloy composition and temperature, but not doping. Very high performance trapping-mode photoconductive HgCdTe detectors have been developed which can be reproducibly fabricated. Detectivity (D asterisk) at 80K and 16 micron cutoff wavelength in excess of 10(exp 11) Jones has been measured for these devices. Power dissipation is at least two orders of magnitude less than conventional HgCdTe photoconductors - on the order of 0.12 W/cm(exp 2) compared with 12 W/cm(exp 2). EOS missions define thermal noise limited conditions for the long wavelength operating bands. Trapping-mode photoconductive HgCdTe detectors are linear under such conditions and responsivity is independent of background flux. At lower temperatures or high flux conditions in which background flux limits detector performance, trapping-mode detectors have a responsivity which varies with background flux. Internal calibration must be provided for radiometric measurements under the latter conditions (not an EOS mission concern). Liquid phase epitaxy is used to grow these HgCdTe device structures. This technique has been shown to give control of the cutoff wavelength on the order of 16 plus or minus 1 micron or less, both from run to run and across wafer dimensions of several centimeters on a side.

Norton, Paul R.↗

NASA NTRS1991

High frequency scattering from trihedral corner reflectors and other benchmark targets - SBR versus experiment

A general method for calculating the radar cross section (RCS) from a three-dimensional target is described. The target is first constructed by using a solid-geometry-modeling computer-aided design (CAD) package. Following the shooting and bouncing ray (SBR) method, a very dense grid of rays is launched from the incident direction toward the target. Each ray is traced according to the geometrical optics theory including the effect of ray tube divergence, polarization, and material reflection coefficient. At the point where the ray exits the target, a physical optics-type integration is performed to obtain the scattered far fields. This method is tested using several simple examples involving interaction among plates, cylinders, and spheres. The theoretical results are generally in good agreement with measured data.

Baldauf, John↗

NASA NTRS1991

The application of cost averaging techniques to robust control of the benchmark problem

A method is presented for the synthesis of robust controllers for linear time invariant systems with parameterized uncertainty structures. The method involves minimizing the average quadratic (H2) cost over the parameterized system. Bonded average cost implies stability over the set of systems. The average cost functional is minimized to derive robust fixed-order dynamic compensators. The robustness properties of these controllers are demonstrated on the sample problem.

Hagood, Nesbitt W.↗

NASA NTRS1992

Robust H-infinity control synthesis method and its application to benchmark problems

This paper presents a robust H-infinity control synthesis method for structured parameter uncertainty. The robust H-infinity control design methodology is also incorporated with the so-called internal model principle for persistent-disturbance rejection. A noncollocated control problem of flexible space structures subject to parameter variations is used to illustrate the design methodology. It is shown that the proposed design method invariably makes use of nonminimum-phase compensation and that it achieves the desired asymptotic disturbance rejection by having a disturbance rejection 'dipole'.

Wie, Bong↗

NASA NTRS1993

Benchmark radar targets for the validation of computational electromagnetics programs

Results are presented of a set of computational electromagnetics validation measurements referring to three-dimensional perfectly conducting smooth targets, performed for the Electromagnetic Code Consortium. Plots are presented for both the low- and high-frequency measurements of the NASA almond, an ogive, a double ogive, a cone-sphere, and a cone-sphere with a gap.

Woo, Alex C.↗