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NASA NTRS1991

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONO

An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.

Lee, Timothy J.↗

NASA NTRS1993

Open-shell coupled-cluster theory

An efficient formulation of a recently proposed open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on 'symmetric spin orbitals' and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n exp 6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.

Jayatilaka, Dylan↗

NASA NTRS1994

Performance analysis of an integrated GPS/inertial attitude determination system

The performance of an integrated GPS/inertial attitude determination system is investigated using a linear covariance analysis. The principles of GPS interferometry are reviewed, and the major error sources of both interferometers and gyroscopes are discussed and modeled. A new figure of merit, attitude dilution of precision (ADOP), is defined for two possible GPS attitude determination methods, namely single difference and double difference interferometry. Based on this figure of merit, a satellite selection scheme is proposed. The performance of the integrated GPS/inertial attitude determination system is determined using a linear covariance analysis. Based on this analysis, it is concluded that the baseline errors (i.e., knowledge of the GPS interferometer baseline relative to the vehicle coordinate system) are the limiting factor in system performance. By reducing baseline errors, it should be possible to use lower quality gyroscopes without significantly reducing performance. For the cases considered, single difference interferometry is only marginally better than double difference interferometry. Finally, the performance of the system is found to be relatively insensitive to the satellite selection technique.

Sullivan, Wendy I.↗

NASA NTRS1994

Optimization of two dimensional gratings for very long wavelength quantum well infrared photodetectors

We have performed a detailed study of two-dimensional grating coupling for quantum well infrared photodetectors in the very long wavelength spectral region lambda is approximately 16 - 17 microns. Using calculations based on the modal expansion method we quantitatively explain the double peaked responsivity spectrum. By optimizing the grating parameters we achieve a normal incidence responsivity and detectivity which are three times larger than the 45 deg angle of incidence geometry.

Sarusi, G.↗

NASA NTRS1994

Computed Minimum Energy Pathway for Isomerization in Ketene

A minimum energy pathway for interchange of the CH groups in ketene via a C2v structure has been obtained using complete active space self consistent field (CASSCF) derivative methods with a polarized valence double zeta basis set to define the reaction pathway followed by multi-reference internally contracted configuration interaction (ICCI) calculations with a [3s3p2d/3s2p] basis set to determine the energetics. Qualitatively, the C2v structure is found to be a shallow minimum on the potential energy surface separated from ketene by a small barrier (0.2 kcal/mol), a second minimum, and a larger barrier (3.0 kcal/mol). The minimum energy pathway leading from the C2v minimum to ketene starts by simultaneous rotation of the farther CH group out of the plane and away from the oxygen followed by increase of the CCO angle and subsequent 1,2-migration of the H of the nearer CH group toward the carbon of the farther CH group.

Walch, Stephen P.↗

NASA NTRS2003

Termolecular ion-molecule reactions in Titan's atmosphere. IV. A search made at up to 1 micron in pure hydrocarbons

The results of a study of ion-molecule reactions occurring in pure methane, acetylene, ethylene, ethane, propyne, propene, propane, and diacetylene at pressures up to 40 microns of pressure are reported. A variety of experimental methods are used: The standard double resonance in an ICR, for determination of the precursor ions and the modulated double resonance ejection in an ICR, for the determination of the daughter ions. The FA-SIFT technique was used for validation and examination of termolecular reactions with rate coefficients that are less than 10(-26) cm(6) s(-1). An extensive database of reaction kinetics already exists for many of these reactions. The main point of this study was the determination of the accuracy of this database and to search for any missing reactions and reaction channels that may have been omitted from earlier investigations. A specific objective of this work was to extend the study to the highest pressures possible to find out if there were any important termolecular reaction channels occurring. A new approach was used here. In the pure hydrocarbon gases the mass spectra were followed as a function of the pressure changes of the gas. An initial guess was first made using the current literature as a source of the reaction kinetics that were expected. A model of the ion abundances was produced from the solution of the partial differential equations in terms of reaction rate coefficients and initial abundances. The experimental data was fitted to the model for all of the pressures by a least squares minimization to the reaction rate coefficients and initial abundances. The reaction rate coefficients obtained from the model were then compared to the literature values. Several new channels and reactions were discovered when the modeled fits were compared to the actual data. This is all explained in the text and the implications of these results are discussed for the Titan atmosphere.

Hydrocarbons, Acyclic/analysis↗

NASA NTRS1998

Repair of clustered DNA damage caused by high LET radiation in human fibroblasts

It has recently been demonstrated experimentally that DNA damage induced by high LET radiation in mammalian cells is non-randomly distributed along the DNA molecule in the form of clusters of various sizes. The sizes of such clusters range from a few base-pairs to at least 200 kilobase-pairs. The high biological efficiency of high LET radiation for induction of relevant biological endpoints is probably a consequence of this clustering, although the exact mechanisms by which the clustering affects the biological outcome is not known. We discuss here results for induction and repair of base damage, single-strand breaks and double-strand breaks for low and high LET radiations. These results are discussed in the context of clustering. Of particular interest is to determine how clustering at different scales affects overall rejoining and fidelity of rejoining of DNA double-strand breaks. However, existing methods for measuring repair of DNA strand breaks are unable to resolve breaks that are close together in a cluster. This causes problems in interpretation of current results from high LET radiation and will require new methods to be developed.

NASA Discipline Radiation Health↗

NASA NTRS1987

Growing II/VI Semiconductors With Double Decantation

Concept for growing single crystals combines sheet solidification with controlled cooling. Proposed method for II/VI semiconductor compounds cools newly solidified crystal gradually and nearly isothermally so few defects formed. Method obtains maximum amount of crystal from minimum amount of melt. Double decantation causes sheet crystal to cool first in liquid, then in gas. Vessel tilted to pour off molten semiconductor material. Second tilt, in opposite direction, pours off encapsulant.

Morrison, Andrew D.↗

NASA NTRS1977

Extraction of the large eddy structure of a turbulent boundary layer

Much attention is currently being focused on turbulence modeling by separation of large-scale and small-scale turbulence. One major difficulty with this method is the problem of separating and defining the large-scale structure. In this paper, a method is presented which does this separation by analyzing time-averaged, two-point double velocity correlation measurements. The basis of the method is a maximization of the inner product of a candidate velocity field with the measured turbulent velocity field. An eigenvalue problem results, whose solution provides a set of orthogonal eigenfunctions associated with specific modes of turbulent motion. The large-scale eddy, containing most of the turbulent energy, is associated with the first (largest) mode. The turbulent velocity field is then represented as a sum of the eigenfunctions. A short description of the equations is given, the methods of solution are discussed, and some results for a two-dimensional fully developed turbulent boundary layer are presented.

Lemmerman, L. A.↗

NASA NTRS1983

The scaling of oblique plasma double layers

Strong oblique plasma double layers are investigated using three methods, i.e., electrostatic particle-in-cell simulations, numerical solutions to the Poisson-Vlasov equations, and analytical approximations to the Poisson-Vlasov equations. The solutions to the Poisson-Vlasov equations and numerical simulations show that strong oblique double layers scale in terms of Debye lengths. For very large potential jumps, theory and numerical solutions indicate that all effects of the magnetic field vanish and the oblique double layers follow the same scaling relation as the field-aligned double layers.

Borovsky, J. E.↗

NASA NTRS1988

Effects of initial delamination on CIc and GIth values from glass/epoxy double cantilever beam tests

The effect of insert thickness and method of precracking on mode I interlaminar fracture toughness, GIc, and delamination fatigue threshold, GIth, values were determined for a glass/epoxy double cantilever beam specimen. The results of the static tests showed that precracking in tension would cause fiber bridging and thus may yield unconservative values of GIc and GIth. Precracking in shear yields suitable values of GIc but overly conservative values of GIth. For the glass/epoxy composite used, an insert thickness of 0.5 mil was most suitable for determining GIc and GIth values, although an insert thickness up to 3 mil was acceptable. Inserts thicker than 3 mil were not acceptable for determining GIc and GIth values.

Martin, Roderick H.↗

NASA NTRS1972

The estimation of masses of individual galaxies in clusters of galaxies.

Three different methods of estimating masses are discussed. The 'density method' is based on the analysis of the density distribution of galaxies around the object whose mass is to be found. The 'bound-galaxy method' gives estimates of the mass of a double, triple, or quadruple system from analysis of the orbital motion of the components. The 'virial method' utilizes the formulas derived for the second method to obtain estimates of the virial-theorem masses of whole clusters, and thus to obtain upper limits on the mass of an individual galaxy in a cluster. The analytic formulas are developed and compared with computer experiments, and some applications are given.

Wolf, R. A.↗

NASA NTRS1993

High-resolution Y-axis readout for delay-line microchannel anodes

We have devised a method to obtain a high-resolution Y-axis event position determination from microchannel plate delay-line detectors. The method is based on the double-delay-line wedge-wedge charge partition principle of Lampton et al. (1990), where the X axis is read out by a pair of side-by-side delay lines and the Y-axis coordinate is determined by comparing the charges on the two parallel delay lines. However, our new method abandons the common field return path of the two delay lines, and splits them into two adjacent but independent transformer coupled timing circuits having no common ground connection except via the charge-measurement amplifiers. Thus we eliminate the large electrostatic capacitance of the delay lines from the input of the charge-measuring system. Over its limited working field, the spatial resolution in the Y coordinate can easily equal the resolution provided in the X coordinate by the delay line. Applications to extreme and FUV photon-counting spectroscopy are envisioned.

Raffanti, R.↗

NASA NTRS1994

A Doubles Correction to Electronic Excited States from Configuration Interaction in the Space of Single Substitutions

A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS(D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS(D) is a second-order perturbation expansion of the coupled-cluster excited state method, restricted to single and double substitutions, in a series in which CIS is zeroth order, and the first-order correction vanishes. CIS (D) excitation energies are size consistent and the calculational complexity scales with the fifth power of molecular size, akin to second-order Moller-Plesset theory for the ground state. Calculations on singlet excited states of ethylene, formaldehyde, acetaldehyde, butadiene and benzene show that CIS (D) is a uniform improvement over CIS. CIS(D) appears to be a promising method for examining excited states of large molecules, where more accurate methods are not feasible.

Head-Gordon, Martin↗

NASA NTRS1992

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: Neon

We have calculated the second hyperpolarizability gamma of neon using the CCSD(T) method. The accuracy of the CCSD(T) approach has been established by explicit comparison with the single, double and triple excitation coupled-cluster (CCSDT) method using extended basis sets that are known to be adequate for the description of gamma. Our best estimate for gamma(sub 0) of 110 +/- 3 a.u. is in good agreement with other recent theoretical values and with Shelton's recent experimental estimate of 108 +/- 2 a.u. Comparison of the MP2 and CCSD(T) hyperpolarizability values indicates that MP2 gives a very good description of the electron correlation contribution to gamma(sub 0). We have combined MP2 frequency-dependent corrections with the CCSD(T) gamma(sub 0) to yield values of gamma(-2 omega;omega,omega,0) and gamma(exp K)(-omega;omega,0,0).

Rice, Julia E.↗

NASA NTRS1999

High Resolution Triple Axis X-Ray Diffraction Analysis of II-VI Semiconductor Crystals

The objective of this research program is to develop methods of structural analysis based on high resolution triple axis X-ray diffractometry (HRTXD) and to carry out detailed studies of defect distributions in crystals grown in both microgravity and ground-based environments. HRTXD represents a modification of the widely used double axis X-ray rocking curve method for the characterization of grown-in defects in nearly perfect crystals. In a double axis rocking curve experiment, the sample is illuminated by a monochromatic X-ray beam and the diffracted intensity is recorded by a fixed, wide-open detector. The intensity diffracted by the sample is then monitored as the sample is rotated through the Bragg reflection condition. The breadth of the peak, which is often reported as the full angular width at half the maximum intensity (FWHM), is used as an indicator of the amount of defects in the sample. This work has shown that high resolution triple axis X-ray diffraction is an effective tool for characterizing the defect structure in semiconductor crystals, particularly at high defect densities. Additionally, the technique is complimentary to X-ray topography for defect characterization in crystals.

Volz, H. M.↗

NASA NTRS1988

Effect of finite width on deflection and energy release rate of an orthotropic double cantilever specimen

The problem of an orthotropic cantilevered plate subjected to a uniformly distributed end load is solved by the Rayleigh-Ritz energy method. The result is applied to laminated composite, double cantilevered specimens to estimate the effect of crack tip constraint on the transverse curvature, deflection and energy release rate. The solution is also utilized to determined finite width correction factors for fracture energy characterization tests in which neither plane stress nor plane strain conditions apply.

Schapery, R. A.↗

NASA NTRS1986

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.↗