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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

The ground state far infrared spectrum of NH3

The NH3 far infrared spectrum is particularly useful for the study of planetary composition and atmospheric dynamics. Studies of this spectrum were conducted by Dowling (1969), Helminger et al. (1971), and Urban et al. (1981). Sattler et al. (1981) have reported measurements of a few nu2 lines with tunable diode lasers. By using simple sum rules, these lines and accurate ground state inversion lines considered by Poynter and Kakar (1975) have been employed in the present investigation to deduce a few of the far infrared ground state transitions. An extensive set of high signal/noise, high resolution (0.0048 per cm) scans of the nu2 bands of NH3 from about 600 per cm through about 1300 per cm ait a series of low pressures have been made in order to accurately determine both the line positions and strengths. The obtained data provide line positions with an absolute accuracy of about 0.0001 per cm in the more favorable cases.

Poynter, R. L.↗
NASA NTRS1998

Ab Initio Calculations of Water Line Strengths

We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole moment function for water. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J less than 6 for H2O. The changes in the PES are small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Using this adjusted PES, we can match 30,092 of the 30,117 transitions in the HITRAN 96 data base for H2O with theoretical lines. The 10,25,50,75, and 90 percentiles of the difference between the calculated and tabulated line positions are -0.11, -0.04, -0.01, 0.02, and 0.07 l/cm. Non-adiabatic effects are not explicitly included. About 3% of the tabulated line positions appear to be incorrect. Similar agreement using this adjusted PES is obtained for the oxygen 17 and oxygen 18 isotopes. For HDO, the agreement is not as good, with root-mean-square error of 0.25 l/cm for lines with J less than 6. This error is reduced to 0.02 l/cm by including a small asymmetric correction to the PES, which is parameterized by simultaneously fitting to HDO md D2O data. Scaling this correction by mass factors yields good results for T2O and HTO. The intensities summed over vibrational bands are usually in good agreement between the calculations and the tabulated results, but individual lines strengths can differ greatly. A high temperature list consisting of 307,721,352 lines is generated for H2O using our PES and dipole moment function.

Schwenke, David W.↗
NASA NTRS2018

Quantitative validation of Ames IR intensity and new line lists for (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O

The quality of Ames-296K SO2 Infrared (IR) line list intensities is first validated by quantitative exploration of several dipole moment surfaces (DMSs) and partition sum convergence. The DMSs are computed with several of Dunning’s correlation-consistent basis sets and their vibrational dependence are compared to the empirical model derived from Stark effect experiments reported by D. Patel, D. Margolese, and T.R. Dykea [J.Chem.Phys. 70, 2740 (1979)]. The effective dipole deviations from the DMS adopted in the Ames IR lists is 0.2-0.4% for vibrational states up to 3v3. The vibrational dependence of the dipole moment is also in good agreement, except for nv1. Partition sum convergence at 296K is confirmed by new calculations with rotational quantum number J up to 150 and upper state E’ up to 8000 cm-1. The isotopologue consistency of the Ames IR line lists is superior relative to the regular Effective Hamiltonian (EH) models and Effective Dipole Moment (EDM) models. The v1+v2 and v2+v3 intensity consistency check reveals the recently reported experimental intensities need significant improvement or re-analysis. After the accuracy, convergence, and isotopologue consistency have been confirmed, the theoretical Ames-296K intensities are combined with the experimental line positions or EH models that experimental spectroscopists published after 2009. Three high-resolution IR line sets are reported for the (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O isotopologues: (1) the “New Lines Sets” include experimentally measured line positions; (2) the “Expanded Line Sets” include possible transitions among new rovibrational levels assigned in experiments and ground state (GS) levels predicted by reliable EH models; (3) the “Ames + MARVEL Sets” include possible transitions among all those levels reported in a recent MARVEL analysis. [Tóbiás et al, JQSRT 208, 152 (2018)]. Compared to the limited data in High-resolution TRANsmission molecular absorption database (HITRAN), these line sets have significantly improved the data coverage up to 4000 cm-1. Some missing bands can be traced to the unpublished experimental data. The isotopologue consistency of these line sets will help identify the uncertainties and defects in the experimental EH and EDM models. These line sets are good candidates for the next HITRAN update, if line shape parameters are available. The line sets can be downloaded from supplementary files or from the Ames Molecular Spectroscopic Database at http://huang.seti.org.

Xinchuan Huang↗
NASA NTRS1982

Quantum assignments and intensity measures for methane between 1100 and 1800 per cm - A comparison between theory and experiment

The paper analyzes line positions and absolute line strengths of Blatherwick et al. (1979), based on moderately high resolution spectra of methane between 1100 and 1800 per cm, obtained using the Fourier transform spectrometer and the multiple-pass cold cell at the NASA Ames Research Center. Hamiltonian models are used to calculate theoretical relative line strengths, which, in combination with measured line strengths, yield integrated band strengths for the fundamentals v2 and v4. Ratios of calculated intensities to experimental intensities are analyzed, and the systematic deviations in the P- and R-branches of the v2 band are found to be represented by a Herman-Wallis type factor for Coriolis interactions. An analysis of ratios of calculated to experimental intensities of the v4 band yields a small correction to the Herman-Wallis factor.

Lutz, B. L.↗
NASA NTRS1990

Laboratory studies, analysis, and interpretation of the spectra of hydrocarbons present in planetary atmospheres including cyanoacetylene, acetylene, propane, and ethane

Combining broadband Fourier transform spectrometers (FTS) from the McMath facility at NSO and from NRC in Ottawa and narrow band TDL data from the laboratories with computational physics techniques has produced a broad range of results for the study of planetary atmospheres. Motivation for the effort flows from the Voyager/IRIS observations and the needs of Voyager analysis for laboratory results. In addition, anticipation of the Cassini mission adds incentive to pursue studies of observed and potentially observable constituents of planetary atmospheres. Current studies include cyanoacetylene, acetylene, propane, and ethane. Particular attention is devoted to cyanoacetylen (H3CN) which is observed in the atmosphere of Titan. The results of a high resolution infrared laboratory study of the line positions of the 663, 449, and 22.5/cm fundamental bands are presented. Line position, reproducible to better than 5 MHz for the first two bands, are available for infrared astrophysical searches. Intensity and broadening studies are in progress. Acetylene is a nearly ubiquitous atmospheric constituent of the outer planets and Titan due to the nature of methane photochemistry. Results of ambient temperature absolute intensity measurements are presented for the fundamental and two two-quantum hotband in the 730/cm region. Low temperature hotband intensity and linewidth measurements are planned.

Blass, William E.↗
NASA NTRS2013

Air- and Self-Broadened Half Widths, Pressure-Induced Shifts, and Line Mixing in the Nu(sub 2) Band of (12)CH4

Lorentz self- and air-broadened half width and pressure-induced shift coefficients and their dependences on temperature have been measured from laboratory absorption spectra for nearly 130 transitions in the nu(sub 2) band of (12)CH4. In addition line mixing coefficients (using the relaxation matrix element formalism) for both self- and airbroadening were experimentally determined for the first time for a small number of transitions in this band. Accurate line positions and absolute line intensities were also determined. These parameters were obtained by analyzing high-resolution (approx. 0.003 to 0.01 per cm) laboratory spectra of high-purity natural CH4 and air-broadened CH4 recorded at temperatures between 226 and 297 K using the McMath-Pierce Fourier transform spectrometer (FTS) located at the National Solar Observatory on Kitt Peak, Arizona. A multispectrum nonlinear least squares technique was used to fit short (5-15 per cm) spectral intervals in 24-29 spectra simultaneously. Parameters were determined for nu(sub 2) transitions up to J" = 16. The variations of the measured broadening and shift parameters with the rotational quantum number index and tetrahedral symmetry species are examined. The present results are also compared with previous measurements available in the literature.

Smith, M. A. H.↗
NASA NTRS2024

Accurate Infrared Line Lists for 20 Isotopologues of CS 2 at Room Temperature

To facilitate atmospheric and spectroscopic studies of carbon disulfide, or CS 2 , in both planetary and exoplanetary atmospheres, we adopt the “Best Theory + Reliable High-resolution Experiment” algorithm to generate semiempirical IR line lists for the 20 most abundant CS 2 isotopologues, denoted as Ames-296K. The IR lists are computed using the Ames-1 potential energy surface, refined using the experimental transition set and an ab initio dipole moment surface fitted from CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles extrapolated to a one-particle basis set limit. The IR lists cover the range of 0–10,000 cm -1 , with an S 296K cutoff at 10 -31 cm -1 /molecule·cm -2 (abundance included). A “natural” IR line list at 296 K includes about 10 million lines of the 20 isotopologues, with their intensities scaled by the corresponding abundances. The zero-point energy, partition functions, and abundances are reported for each isotopologue. The energy levels in the global effective Hamiltonian model for 12 C 32 S 2 are adopted to improve the line position accuracy. This new IR list for the main isotopologue is denoted as A+I.296K. Reliable HITRAN2020 line positions are also utilized to improve the accuracy of the 32 S 12 C 34 S, 32 S 12 C 33 S, and 32 S 13 C 32 S isotopologue line lists. The final composite line list is validated against Pacific Northwest National Laboratory experimental cross sections, showing excellent agreement. The agreement supports the quality of the composite line list and the power of synergy between experiment and theory. The new data are proposed for use in updating and expanding the CS 2 data in HITRAN and other high-resolution IR databases. Supplementary files are available in Zenodo and AHED.

Exoplanet atmospheric composition↗
NASA NTRS1981

Modification to Scott's method for direct integration of gaseous transmission to improve speed and accuracy

Two limitations to the method of Scott for rapid direct integration of gaseous transmission in a finite spectral interval over an inhomogeneous optical path are discussed. One of these is the inability to use a precomputed form of the Voigt line shape, which can be parameterized via the linewidth alone. This is rectified using the Voigt shape approximation of Kielkopf, which involves a linear combination of three functions which can be pre-computed: the Lorentz shape, the Doppler shape and a correction function. The other limitation involves situations where lines must be treated individually, either line positions must be known with great precision or a uniform value for the widths of all lines in the spectral interval does not describe the transmission adequately. In this case, the strongest lines are treated individually, while the remainder are treated assuming uniform line widths and line positions coincident with positions on the frequency grid, i.e. following Scott's method directly.

Orton, G. S.↗
NASA NTRS2000

Latest Word on Retreat of the West Antarctic Ice Sheet

The West Antarctic ice sheet during the Last Glacial Maximum (LGM) is estimated to have been three times its present volume and to have extended close to the edge of the continental shelf Holocene retreat of this ice sheet in the Ross Sea began between 11,000 and 12,000 years ago. This history implies an average contribution of this ice sheet to sea level of 0.9 mm/a. Evidence of dateable past grounding line positions in the Ross sector are broadly consistent with a linear retreat model. However, inferred rates of retreat for some of these grounding line positions are not consistent with a linear retreat model. More rapid retreat approximately 7600 years ago and possible near-stability in the Ross Sea sector at present suggest a slow rate of initial retreat followed by a more rapid-than-average retreat during the late Holocene, returning to a near-zero rate of retreat currently. This model is also consistent with the mid-Holocene high stand observations of eustatic sea level. Recent compilation of Antarctic bed elevations (BEDMAP) illustrates that the LGM and present grounding lines occur in the shallowest waters, further supporting the model of a middle phase of rapid retreat bracketed by an older and a more recent phase of modest retreat. Extension of these hypotheses into the future make subsequent behavior of the West Antarctic ice sheet more difficult to predict but suggest that if it loses its hold on the present shallow bed, the final retreat of the ice sheet could be very rapid.

Bindschadler, R.↗
NASA NTRS1981

Line parameters of methane from 2385 to 3200/cm

A list of new methane line parameters for the 2385-3200 cm region included in the Air Force Geophysical Laboratory's compilation of molecular line parameters is presented. Line positions were determined by computer computations from Fourier transform spectrometer data using a Kitt Peak subroutine. With the exception of class IV lines, all line strengths were determined by the method of equivalent widths. Additional line strengths were measured from spectra taken at cold sample temperatures so that lower state transition energies could be determined experimentally. Observed line positions and strengths are given for 8076 absorptions with strengths greater than 3.3 x 10 to the -24 cm/molecule.

Toth, R. A.↗
NASA NTRS1982

H2 and HD Spectroscopic Status

HD spectra was studied in the UV about as thoroughly as those of H2. The vibration-rotation line positions are known. However, the theory does not do well in calculating the absorption strengths. These tend to be stronger than the quadrupole strengths for H2 and so more lines were measured. The state of knowledge of the HD line positions of vibration-rotation constants is summarized. The HD absorption strength measurements are also summarized. A summary of absorption strengths for HD is tabulated.

Margolis, J. S.↗
NASA NTRS1996

An Ab Initio Based Potential Energy Surface for Water

We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

Partridge, Harry↗
NASA NTRS2001

Characterization of Rhenium Oxides Using ESCA

High melting point and inherent ductility (toughness) over a wide range of temperature has made Rhenium an engineering material of choice for several thrust chambers in propulsion systems. Although the material remains tough at high temperatures, it still can readily transform to several oxides. As many as eight different oxides have been reported in literature. When characterized using ESCA (Electron Spectroscopy for Chemical Analyses) these oxides show large shifts in the Re 4f line positions. While this unique property could be used as a tool for oxide characterization, literature indicates that only a few of these oxides have been characterized. Current work focuses on characterizing oxides of Rhenium using ESCA. Spectral line Re 4f have been measured for various oxides and the results have been compared with the Re 4f line positions of real-time oxidation products from space hardware.

Panda, Binayak↗
NASA NTRS1999

Radar Interferometry Studies of the Mass Balance of Polar Ice Sheets

The objectives of this work are to determine the current state of mass balance of the Greenland and Antarctic Ice Sheets. Our approach combines different techniques, which include satellite synthetic-aperture radar interferometry (InSAR), radar and laser altimetry, radar ice sounding, and finite-element modeling. In Greenland, we found that 3.5 times more ice flows out of the northern part of the Greenland Ice Sheet than previously accounted for. The discrepancy between current and past estimates is explained by extensive basal melting of the glacier floating sections in the proximity of the grounding line where the glacier detaches from its bed and becomes afloat in the ocean. The inferred basal melt rates are very large, which means that the glaciers are very sensitive to changes in ocean conditions. Currently, it appears that the northern Greenland glaciers discharge more ice than is being accumulated in the deep interior, and hence are thinning. Studies of temporal changes in grounding line position using InSAR confirm the state of retreat of northern glaciers and suggest that thinning is concentrated at the lower elevations. Ongoing work along the coast of East Greenland reveals an even larger mass deficit for eastern Greenland glaciers, with thinning affecting the deep interior of the ice sheet. In Antarctica, we found that glaciers flowing into a large ice shelf system, such as the Ronne Ice Shelf in the Weddell Sea, exhibit an ice discharge in remarkable agreement with mass accumulation in the interior, and the glacier grounding line positions do not migrate with time. Glaciers flowing rapidly into the Amudsen Sea, unrestrained by a major ice shelf, are in contrast discharging more ice than required to maintain a state of mass balance and are thinning quite rapidly near the coast. The grounding line of Pine Island glacier (see diagram) retreated 5 km in 4 years, which corresponds to a glacier thinning rate of 3.5 m/yr. Mass imbalance is even more negative on Thwaites Glacier. This sector of West Antarctica probably initiated its collapse decades or centuries ago, once the embaying ice shelves in front of them started to melt because of enhanced basal melting from warmer ocean waters. Additional information is contained in the original.

Rignot, Eric↗
NASA NTRS2013

A Comprehensive X-Ray Absorption Model for Atomic Oxygen

An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

supernova remnants↗
NASA NTRS1978

Observations of the 51.8 micron forbidden O III emission line in Orion

This letter reports observations of the 51.8-micron fine-structure transition p2: 3P(2) - 3P(1) for doubly ionized oxygen. The observed line strength in the Orion Nebula is (5 + or - 3) by 10 to the -15th power W/sq cm, in good agreement with the theoretical predictions of Simpson (1975). The observations are also consistent with the predicted line position, 51.8 microns. The line lies close to an atmospheric water-vapor feature at 51.7 microns but is sufficiently distant so that corrections for this feature are straightforward. Observations of the 51.8-micron forbidden O III line are particularly important, since the previously discovered 88-micron line from the same ion also is strong. This pair of lines should therefore yield new data about densities in observed H II regions; or else, if density data already are available from radio or other observations, the lines can be used to determine the differential dust absorption between 52 and 88 microns in front of heavily obscured regions.

Melnick, G.↗
NASA NTRS1978

The 51.8 micron (0 3) line emission observed in four galactic H 2 regions

The (0 III) 51.8 microns line from four H II regions, M42, M17, W51 and NGC 6375A was detected. Respective line strengths are 7 x 10 to the minus 15 power, 1.0 x 10 to the minus 14 power, 2.1 x 10 to the minus 15 power and 2.6 x 10 to the minus 15 power watt cm/2. Observations are consistent with previously reported line position and place the line at 51.80 + or 0.05 micron. When combined with the 88.35 microns (0 III) reported earlier, clumping seems to be an important factor in NGC 6375A and M42 and to a lesser extent in W51 and M17. The combined data also suggest an (0 III) abundance of approximately 3 x 0.0001 sub n e' a factor of 2 greater than previously assumed.

Melnick, G.↗