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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Cavity Ring-Down Spectroscopy of Anthracene, 9-Methylanthracene, and 2 Methylanthracene in Supersonic Expansion

The S0–S1 absorption spectra of anthracene (C14H10), 9-methylanthracene (C15H12), and 2-methylanthracene (C15H12) are measured in the ultraviolet region between 330 and 375 nm (26,666 to 30,303 cm–1) with cavity ring-down spectroscopy in supersonic free-jet expansions of argon. The associated vibronic band systems and their spectroscopic assignments are discussed and compared to previous studies performed using fluorescence excitation and dispersed fluorescence techniques. Density functional theory (DFT) calculations were carried out to study the structures and evaluate the vibrational transitions of the ground and excited states. Time-dependent DFT calculations of the first electronic excited states and Franck–Condon factor calculations were carried out to assist in the assignment of the experimentally measured vibronic bands. The vibronic spectra obtained in absorption agree well with fluorescence excitation spectra in terms of peak positions but exhibit different relative band intensities. We find a very good match between experimentally obtained vibronic line positions and the peak positions of the quantum chemically calculated Franck–Condon excitation lines.

Salma Bejaoui↗
NASA NTRS1994

On Dirac equations for linear magnetoacoustic waves propagating in an isothermal atmosphere

A new analytical approach to study linear magnetoacoustic waves propagating in an isothermal, stratified, and uniformly magnetized atmosphere is presented. The approach is based on Dirac equations, and the theory of Sturm-Liouville operators is used to investigate spectral properties of the obtained Dirac Hamiltonians. Two cases are considered: (1) the background magnetic field is vertical, and the waves are separated into purely magnetic (transverse) and purely acoustic (longitudinal) modes; and (2) the field is tilted with respect to the vertical direction and the magnetic and acoustic modes become coupled giving magnetoacoustic waves. For the first case, the Dirac Hamiltonian possesses either a discrete spectrum, which corresponds to standing magnetic waves, or a continuous spectrum, which can be clearly identified with freely propagating acoustic waves. For the second case, the quantum mechanical perturbation calculus is used to study coupling and energy exchange between the magnetic and acoustic components of magnetoacoustic waves. It is shown that this coupling may efficiently prevent trapping of magnetoacoustic waves instellar atmospheres.

Alicki, R.↗
NASA NTRS2018

Laboratory Measurements of X-ray Emission from Highly Charged Argon Ions

Uncertainties in atomic models will introduce noticeable additional systematics in calculating the flux of weak dielectronic recombination (DR) satellite lines, affecting the detection and flux measurements of other weak spectral lines. One important example is the Ar xvii Heβ DR, which is expected to be present in emission from the hot intracluster medium of galaxy clusters and could impact measurements of the flux of the 3.5 keV line that has been suggested as a secondary emission from a dark matter interaction. We perform a set of experiments using the Lawrence Livermore National Laboratory's electron beam ion trap (EBIT-I) and the X-ray Spectrometer quantum calorimeter (XRS/EBIT) to test the Ar xvii Heβ DR origin of the 3.5 keV line. We measured the X-ray emission following resonant DR onto helium-like and lithium-like Argon using EBIT-I's Maxwellian simulator mode at a simulated electron temperature of T(e) = 1.74 keV. The measured flux of the Ar xvii Heβ DR lined is too weak to account for the flux in the 3.5 keV line, assuming reasonable plasma parameters. We, therefore, rule out Ar xvii Heβ DR as a significant contributor to the 3.5 keV line. A comprehensive comparison between the atomic theory and the EBIT experiment results is also provided.

Esra Bulbul↗
NASA NTRS2016

Computing Highly Accurate Spectroscopic Line Lists for Characterization of Planetary Atmospheres: CO2 and SO2 Line Lists Needed for Modeling Venus

Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).

potential energy surface (PES)5405 PLANETARY SCIEN↗
NASA NTRS2023

The Influence of Line Mixing on the j and k Dependencies of Halfwidths and Temperature Exponents in N2-broadening Coefficients of CH3F Spectral Lines

The N2-broadening halfwidths of CH 3 F in the ν 5 and ν 6 perpendicular bands have been calculated, along with their temperature exponents. These calculations utilize a modified and refined version of the Robert-Bonamy formalism, developed by the current authors within a semi-classical line shape framework. Extensive comparisons between the predicted halfwidths from the model and experimental measurements at 296 K and 183 K are presented. Our latest model accurately predicts the dependencies of the halfwidths on both the j and k quantum numbers. Furthermore, by extending our calculations to two additional temperatures, namely 240 K and 350 K, the temperature exponent N is determined for various sub-branches. The dependencies of N on j and k are analyzed, and theoretical explanations are provided to elucidate the predicted behaviors of N.

Methyl fluoride↗
NASA NTRS1975

Analysis of surface sputtering on a quantum statistical basis

Surface sputtering is explained theoretically by means of a 3-body sputtering mechanism involving the ion and two surface atoms of the solid. By means of quantum-statistical mechanics, a formula for the sputtering ratio S(E) is derived from first principles. The theoretical sputtering rate S(E) was found experimentally to be proportional to the square of the difference between incident ion energy and the threshold energy for sputtering of surface atoms at low ion energies. Extrapolation of the theoretical sputtering formula to larger ion energies indicates that S(E) reaches a saturation value and finally decreases at high ion energies. The theoretical sputtering ratios S(E) for wolfram, tantalum, and molybdenum are compared with the corresponding experimental sputtering curves in the low energy region from threshold sputtering energy to 120 eV above the respective threshold energy. Theory and experiment are shown to be in good agreement.

Wilhelm, H. E.↗
NASA NTRS1993

Analytic Theory and Control of the Motion of Spinning Rigid Bodies

Numerical simulations are often resorted to, in order to understand the attitude response and control characteristics of a rigid body. However, this approach in performing sensitivity and/or error analyses may be prohibitively expensive and time consuming, especially when a large number of problem parameters are involved. Thus, there is an important role for analytical models in obtaining an understanding of the complex dynamical behavior. In this dissertation, new analytic solutions are derived for the complete attitude motion of spinning rigid bodies, under minimal assumptions. Hence, we obtain the most general solutions reported in the literature so far. Specifically, large external torques and large asymmetries are included in the problem statement. Moreover, problems involving large angular excursions are treated in detail. A new tractable formulation of the kinematics is introduced which proves to be extremely helpful in the search for analytic solutions of the attitude history of such kinds of problems. The main utility of the new formulation becomes apparent however, when searching for feedback control laws for stabilization and/or reorientation of spinning spacecraft. This is an inherently nonlinear problem, where standard linear control techniques fail. We derive a class of control laws for spin axis stabilization of symmetric spacecraft using only two pairs of gas jet actuators. Practically, this could correspond to a spacecraft operating in failure mode, for example. Theoretically, it is also an important control problem which, because of its difficulty, has received little, if any, attention in the literature. The proposed control laws are especially simple and elegant. A feedback control law that achieves arbitrary reorientation of the spacecraft is also derived, using ideas from invariant manifold theory. The significance of this research is twofold. First, it provides a deeper understanding of the fundamental behavior of rigid bodies subject to body-fixed torques. Assessment of the analytic solutions reveals that they are very accurate; for symmetric bodies the solutions of Euler's equations of motion are, in fact, exact. Second, the results of this research have a fundamental impact on practical scientific and mechanical applications in terms of the analysis and control of all finite-sized rigid bodies ranging from nanomachines to very large bodies, both man made and natural. After all, Euler's equations of motion apply to all physical bodies, barring only the extreme limits of quantum mechanics and relativity.

Tsiotras, Panagiotis↗
NASA NTRS2014

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗
NASA NTRS1984

Atomic inner-shell transitions

Atomic inner-shell processes have quite different characteristics, in several important aspects, from processes in the optical regime. Energies are large, e.g., the 1s binding energy reaches 100 keV at Z = 87; relativistic and quantum-electrodynamic effects therefore are strong. Radiationless transitions vastly dominate over photon emission in most cases. Isolated inner-shell vacancies have pronounced single-particle character, with correlations generally contributing only approximately 1 eV to the 1s and 2p binding energies; the structure of such systems is thus well tractable by independent-particle self-consistent-field atomic models. For systems containing multiple deep inner-shell vacancies, or for highly stripped ions, the importance of relativistic intermediate coupling and configuration interaction becomes pronounced. Cancellation of the Coulomb interaction can lead to strong manifestations of the Breit interaction in such phenomena as multiplet splitting and hypersatellite X-ray shifts. Unique opportunities arise for the test of theory.

Crasemann, B.↗
NASA NTRS1989

Superaromatics: The key to a unified cosmic dust theory

The theory of Superaromatics, the key to a unified cosmic dust theory, was constructed by analyzing several thousand astronomical features covering every major aspect of astrophysics and astrochemistry relating to dust. To insure consistency between disciplines, the logical structure of the conclusions in each field was checked rather than accepting the current consensus. No substantial contradictory features are known to the author. The analysis falls into seven major parts: (1) kinetics of grain formation and destruction; (2) optical spectra of the interstellar medium (ISM); (3) meteorite interplanetary dust particle (IPD) chemistry; (4) structure and chemistry of the interstellar medium arising from surface catalysis; (6) dynamics of circumstellar and interstellar dust clouds, including galactic morphology; and (7) the chemistry and physics of previously unidentified compounds. Only tentative conclusions are presented here. The principle conclusion is that quantum mechanics as it is normally formulated is incomplete. The probable cause is that it is formulated with complex numbers rather than the more fundamental quaternion system. The manifestation in astrochemistry is that the most stable compounds are superaromatic and exotic enough to confound most classical analysis.

Manuel, Lawrence R.↗
NASA NTRS2014

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 − S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

infrared radiation↗
NASA NTRS1972

Magnetostriction and magnetoelastic quantum oscillations in P-type lead telluride

A detailed experimental and theoretical study of quantum oscillations in the magnetostriction and Young's modulus of p-PbTe is presented. The valance band of PbTe is approximated by a spheroidal, nonparabolic model in which the effects of strain on the valance band parameters are described by a deformation potential model. Using appropriate thermodynamic derivatives of the modified Lifshitz-Kosevich expression for the oscillatory parts of the electronic free energy, it is shown that both types of oscillations arise mainly from relative shifts of the valance band maxima due to shear strains, accompanied by intervalley charge transfer. Band parameters derived from the periods, phases, and spin splitting of the oscillations are in generally good agreement with values reported by other workers. A detailed comparison is made of the experimentally observed oscillation amplitudes with those predicted by theory, and satisfactory agreement is found. The ratio of the amplitudes of the two effects yields a value of the valance band deformation potential in good agreement with a value found from piezoresistance experiments by Burke.

Thompson, T. E.↗
NASA NTRS1989

Redistribution in astrophysically important hydrogen lines

Under typical solar chromospheric conditions for hydrogen radiators, strong collisions due to both electrons and ions are well separated in time, so that a binary collision theory for collisional redistribution is applicable. However, a simple impact approximation may not be used, but rather a unified type theory is required in which frequency dependent line shape parameters are used to describe both impact and quasi-static regions of the spectrum. In addition, correlated terms which describe absorption and emission during a collision are important, and, in fact, without correlated terms describing both transfer of excitation and emission during the same collision unphysical predictions (such as negative intensities) would be obtained. In this paper theory is specifically developed for the coupled Lyman-alpha, Lyman-beta, Hydrogen-alpha system, and equations of statistical equilibrium and absorption and emission coefficients are given. All correlated events are examined and emission during a collision is found to be important in the line wings. Stimulated emission and absorption is also included within a broadband approximation. The major approximation is to ignore lower state interaction. It is found that for Lyman-beta Raman-coupling with Hydrogen-alpha occurs and the overall scattering of radiation in the line wings is mostly coherent. In contrast, for Hydrogen-alpha, incoherent redistribution due to lower state radiative decay (which occurs even in the absence of collisions) is found to dominate the coherent scattering. Finally, in the Lyman series the dominant incoherent contribution is associated with cascade transitions and inelastic collisions between different principal quantum states.

Cooper, J.↗
NASA NTRS2021

What it Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry

We review the Best Theory + Reliable High-resolution Experiment (BTRHE) strategy for obtaining highly accurate molecular rovibrational line lists with InfraRed (IR) intensities. The need for highly accurate molecular rovibrational line lists is two-fold: a) assignment of the many rovibrational lines for common stable molecules especially those that exhibit a large amplitude motion, such as NH3, or have a high density of states such as SO2; and b) characterization of the atmospheres of exoplanets which will be one of the main areas of research in astronomy in the coming decades. The first motivation arises due to the need to eliminate lines due to common molecules in an astronomical observation in order to identify lines from new molecules, while the second motivation arises due to the need to obtain accurate molecular opacities in order to characterize the atmosphere of an exoplanet. The BTRHE strategy first consists of using high quality ab initio quantum chemical methods to obtain a global potential energy surface (PES) and dipole moment surface (DMS) that contains the proper physics. The global PES is then refined using a subset of the reliable high-resolution experimental data. The refined PES then gives energy level predictions to an accuracy similar to the reproduction accuracy of the experimental data used in the refinement step in the interpolation region (i.e., within the range of the experimental data used in the refinement step). The accuracy of the energy levels will slowly degrade as they are extrapolated to spectral regions beyond the high-resolution experimental data used in the refinement step. However, because the degradation is slow, the predicted energy levels can be used to assign new high-resolution experiments, and the data from these can then be used in a subsequent refinement step. In this way, the global PES eventually can yield highly accurate energy levels for all desired spectral regions including to very high energies and high J values. We show that IR intensities computed with the BTRHE rovibrational wavefunctions and the DMS can be very accurate provided one has minimized the fitting error of the DMS and tested the completeness of the DMS. Some examples of our work on NH3, CO2, and SO2 are given to highlight the usefulness of the BTRHE strategy and to provide ideas on how to further improve its predictive power in the future. In particular, it is shown how successive refinement steps, once new high-resolution data is available, can lead to PESs that yield highly accurate transition energies to larger spectral regions. The importance of including non-adiabatic corrections to reduce the J-dependence of errors for H-containing molecules is shown with work on NH3. Another very important aspect of the BTRHE approach is the consistency across isotopologues, which allows for highly accurate line lists for any isotopologue once one is obtained for the main isotopologue (which has more high-resolution data available for refinement).

Xinchuan Huang↗
NASA NTRS2013

Association Mechanisms of Unsaturated C2 Hydrocarbons with Their Cations: Acetylene and Ethylene

The ion-molecule association mechanism of acetylene and ethylene with their cations is investigated by ab initio quantum chemical methods to understand the structures, association energies, and the vibrational and electronic spectra of the products. Stable puckered cyclic isomers are found as the result of first forming less stable linear and bridge isomers. The puckered cyclic complexes are calculated to be strongly bound, by 87, 35 and 56 kcal/mol for acetylene-acetylene cation, ethylene-ethylene cation and acetylene-ethylene cation, respectively. These stable complexes may be intermediates that participate in further association reactions. There are no association barriers, and no significant inter-conversion barriers, so the initial linear and bridge encounter complexes are unlikely to be observable. However, the energy gap between the bridged and cyclic puckered isomers greatly differs from complex to complex: it is 44 kcal/mol in C4H4 +, but only 6 kcal/mol in C4H8 +. The accurate CCSD(T) calculations summarized above are also compared against less computationally expensive MP2 and density functional theory (DFT) calculations for structures, relative energies, and vibrational spectra. Calculated vibrational spectra are compared against available experiments for cyclobutadiene cation. Electronic spectra are also calculated using time-dependent DFT.

ethylene↗
NASA NTRS1996

Modeling of micro thrusters for gravity probe B

The concept of testing Einstein's general theory of relativity by means of orbiting gyroscopes was first proposed in 1959, which lead to the development of the Gravity Probe B experiment. Einstein's theory concerns the predictions of the relativistic precession of a gyroscope in orbit around earth. According to his theory, there will be two precessions due to the warping of space-time by the earth's gravitational field: the geodetic precession in the plane of the orbit, and the frame-dragging effect, in the direction of earth rotation. For a polar orbit, these components are orthogonal. In order to simplify the measurement of the precessions, Gravity Probe B (GP-B) will be placed in a circular polar orbit at 650 km, for which the predicted precessions will be 6.6 arcsec/year (geodetic) and 42 milli-arcsec/year (frame-dragging). As the gyroscope precesses, the orientation of its spin-axis will be measured with respect to the line-of-sight to Rigel, a star whose proper motion is known to be within the required accuracy. The line-of-sight to Rigel will be established using a telescope, and the orientation of the gyroscope spin axis will be measured using very sensitive SQUID (Superconducting Quantum Interference Device) magnetometers. The four gyroscopes will be coated with niobium. Below 2K, the niobium becomes superconducting and a dipole field will be generated which is precisely aligned with the gyroscope spin-axis. The change in orientation of these fields, as well as the spin-axis, is sensed by the SQUID magnetometers. In order to attain the superconducting temperatures for the gyroscopes and the SQUID's, the experiment package will be housed in a dewar filled with liquid helium. The helium flow through a GP-B micro thruster and into a vacuum is investigated using the Direct Simulation Monte Carlo method.

Jones, Kenneth M.↗
NASA NTRS1994

Search of the energetic gamma-ray experiment telescope (EGRET) data for high-energy gamma-ray microsecond bursts

Hawking (1974) and Page & Hawking (1976) investigated theoretically the possibility of detecting high-energy gamma rays produced by the quantum-mechanical decay of a small black hole created in the early universe. They concluded that, at the very end of the life of the small black hole, it would radiate a burst of gamma rays peaked near 250 MeV with a total energy of about 10(exp 34) ergs in the order of a microsecond or less. The characteristics of a black hole are determined by laws of physics beyond the range of current particle accelerators; hence, the search for these short bursts of high-energy gamma rays provides at least the possibility of being the first test of this region of physics. The Compton Observatory Energetic Gamma-Ray Experiment Telescope (EGRET) has the capability of detecting directly the gamma rays from such bursts at a much fainter level than SAS 2, and a search of the EGRET data has led to an upper limit of 5 x 10(exp -2) black hole decays per cu pc per yr, placing constraints on this and other theories predicting microsecond high-energy gamma-ray bursts.

Fichtel, C. E.↗
NASA NTRS2016

Laboratory Measurements of the K-Shell Transition Energies in L-Shell Ions of Si and S

We have measured the energies of the strongest 1s-2 ℓ (azimuthal quantum number) (ℓ = s, p (s, p are angular momentum states)) transitions in He- through Ne-like silicon and sulfur ions to an accuracy of less than 1 electronvolt using the Lawrence Livermore National Laboratory's electron beam ion traps, EBIT-I and SuperEBIT, and the NASA/GSFC EBIT Calorimeter Spectrometer (ECS). We identify and measure the energies of 18 and 21 X-ray features from silicon and sulfur, respectively. The results are compared to new Flexible Atomic Code calculations and to semi-relativistic Hartree-Fock calculations by Palmeri et al. (2008). These results will be especially useful for wind diagnostics in high-mass X-ray binaries, such as Vela X-1 and Cygnus X-1, where high-resolution spectral measurements using Chandraʼs high-energy transmission grating has made it possible to measure Doppler shifts of 100 kilometers per second. The accuracy of our measurements is consistent with that needed to analyze Chandra observations, exceeding Chandraʼs 100 kilometers per second limit. Hence, the results presented here not only provide benchmarks for theory, but also accurate rest energies that can be used to determine the bulk motion of material in astrophysical sources. We show the usefulness of our results by applying them to redetermine Doppler shifts from Chandra observations of Vela X-1.

atomic data↗