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NASA NTRS2017

The HITRAN2016 Molecular Spectroscopic Database

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

HITRAN↗
NASA NTRS1989

Pressure broadening and line coupling in bending bands of CO2

The pressure broadening and line coupling cross sections in the Fano-Ben Reuven theory of line shapes are calculated for bending bands of CO2 in a bath of He atoms. Molecular collision dynamics are simplified by invoking the infinite order sudden (IOS) approximation for molecular rotational and vibrational angular momentum in a manner similar to but not identical with the method developed by Clary and shown to be accurate for CO2-He. Numerical values are obtained using a pairwise additive interaction potential developed by Clary. Predictions are in good accord with data for various infrared bands and pure rotational Raman spectra. It is found that all pressure broadening and state-to-state cross sections depend on only a few dynamical factors (generalized IOS cross sections) and are therefore closely interrelated. Results are used to assess models developed previously to analyze line shapes in this and similar systems.

Green, Sheldon↗
NASA NTRS1977

Simultaneous determination of rotational and translational temperatures of OH/2 Pi/ in a gas discharge

A simultaneous determination of the rotational and translational temperatures of OH(2 Pi) in a water-vapor discharge is reported. These temperatures were determined by measuring the strength and line shape of the absorption lines in the 2 Pi (v = 0) - 2 Sigma(+) (v = 0) transitions of OH using a CW tunable laser. It was found that the rotational distribution was thermalized, but the corresponding rotational temperature was much lower than the translational temperature. Possible implications of these results are discussed.

Wang, C. C.↗
NASA NTRS1986

OH radio observations of Comet Halley

Results of OH observations of P/Halley obtained with the NRAO 43 m antenna between July 1985 and May 1986 are presented. Using Radio Model 1986a, the OH production rate derived from these data follows an rh(-2) law for heliocentric distances in the range 0.6 to 2.1 AU. Comparison of radio OH production rates to those estimated by UV techniques continues to show that the radio technique finds systematically lower production rates. Observations of the OH line shape show that the line width increases as the comet approaches perihelion, and that the broader line widths persist after perihelion out to at least rh = 1AU. Modeling of the profiles suggest that this may be accounted for through an increase in the velocity of the OH parent. The mean velocity of the OH emission (after correction for the OH Greenstein effect) is slightly blue shifted compared to the nucleus velocity and suggests that the outgassing from the nucleus is largely directed sunward.

Schloerb, F. Peter↗
NASA NTRS1988

Planetary astronomy and supporting laboratory research

The aim was to obtain form laboratory measurements the molecular parameters needed to interpret observations of planetary and cometary spectra, and to develop the analytical and computational techniques to interpret the observed spectra in terms of planetary atmospheres including solids and cometary ices. The gas phase molecular parameters measured include the intensities and half-widths of vib-rotational lines, total intensities of absorption bands, temperature dependencies, and absorption and pressure parameters in random-band models of absorption bands. Computation of line shapes of H2 quadrupole lines from quantum mechanical first principles for comparison with laboratory data and use in modeling of planetary atmospheres was accomplished. The solid phase measurements include band profile and quantitative intensity measurements and dependence on composition as well as thermal and photolytic processing which mimics the particular astrophysical environments. Work on GeH4, PH3, has made significant progress.

Valero, F. P. J.↗
NASA NTRS1989

Line mixing effects in solar occultation spectra of the lower stratosphere - Measurements and comparisons with calculations for the 1932/cm CO2 Q branch

Line mixing effects have been observed in a CO2 Q branch recorded in 0.01/cm-resolution IR solar occultation spectra of the lower stratosphere. The spectral data were obtained by the Atmospheric Trace Molecule Spectroscopy Fourier transform spectrometer during the Spacelab 3 mission in the spring of 1985. Analysis of the 1932.47/cm Q branch of (C-12)(O-16)2 shows absorption coefficients below the band origin about 0.62 times those calculated using a standard Voigt line-shape function. Calculations of line mixing using the Lorentz halfwidths of the lines and a simple energy-gap scaling law to parameterize rotational energy transfer reproduce the observed absorption coefficients to about 10 percent. The present results provide the first quantitative information on air-broadened line mixing effects in a Q branch at low temperatures (about 210 K) and show that these effects are significant even at the low pressures of the lower stratosphere (about 100 mbar).

Rinsland, Curtis P.↗
NASA NTRS1978

Atmospheric absorption spectra near 2200 kayser and 2400 kayser

Quantitative interpretation of radiometric measurements for temperature profiling requires the ability to accurately calculate the average transmittance across the sounding channel. Therefore, an accurate calculation of atmospheric absorption due to broad banded or continuum absorption features is as significant as one of features due to individual lines. The important broad banded features affecting atmospheric absorption in the 4.3 micrometer region are due to the pressure induced N2 fundamental (called the N2 continuum) and to wings of relatively nearby very saturated CO2 lines. Attention is given to the N2 continuum, the CO2 line shape, and calculated and observed line spectra.

Susskind, J.↗
NASA NTRS2002

ISO Key Project: Exploring The Full Range of Quasar/AGN Properties

While most of the work on this program has been completed, as previously reported, the portion of the program dealing with the sub topic of ISO LWS data analysis and reduction for the LWS Extragalactic Science Team and its leader, Dr. Howard Smith, is still active. This program in fact continues to generate results, and newly available computer modeling has extended the value of the datasets, As a result the team has requested and been granted an obtained a no-cost extension to this program, through December 31, 2003. The essence of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic data bases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program has the following goals: (1) refine the data analysis of ISO observations, to obtain deeper and better SNR results on selected sources. The ISO data itself underwent "pipeline 10" reductions in early 2001, and additional "hands-on data reduction packages" were supplied by the ISO teams in 2001. The Fabry-Perot database in particularly sensitive to noise can slight calibration errors. (2) model the atomic and molecular line shapes, in particular the OH lines, using revised Monte-Carlo techniques developed by the SWAS team at the Center for Astrophysics; (3) attend scientific meetings and workshops; (4) do E&PO activities related to infrared astrophysics and/or spectroscopy.

Wilkes, Belinda↗
NASA NTRS2003

Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

In this program we proposed to perform a series of spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, and to take advantage of other spectroscopic databases including the first results from SIRTF. Our emphasis has been on star formation in external, bright IR galaxies, but other areas of research have included young, low or high mass pre-main sequence stars in star formation regions, and the galactic center. The OH lines in the far infrared were proposed as one key focus of this inquiry, because the Principal Investigator (H. Smith) had a full set of OH IR lines from IS0 observations. It was planned that during the proposed 2-1/2 year timeframe of the proposal other data (including perhaps from SIRTF) would become available, and we intended to be responsive to these and other such spectroscopic data sets. The program has the following goals: 1) Refine the data analysis of IS0 observations to obtain deeper and better SNR results on selected sources. The IS0 data itself underwent pipeline 10 reductions in early 2001, and the more 'hands-on data reduction packages' have been released. The IS0 Fabry-Perot database is particularly sensitive to noise and can have slight calibration errors, and improvements are anticipated. We plan to build on these deep analysis tools and contribute to their development. Model the atomic and molecular line shapes, in particular the OH lines, using revised montecarlo techniques developed by the Submillimeter Wave Astronomy Satellite (SWAS) team at the Center for Astrophysics. 2) 3) Use newly acquired space-based SIRTF or SOFIA spectroscopic data as they become available, and contribute to these observing programs as appropriate. 4) Attend scientific meetings and workshops. 5) E&PO activities, especially as related to infrared astrophysics and/or spectroscopy.

Smith, Howard A.↗
NASA NTRS2003

ISO Key Project: Exploring the Full Range of Quasar/Agn Properties

While most of the work on this program has been completed, as previously reported, the portion of the program dealing with the subtopic of ISO LWS data analysis and reduction for the LWS Extragalactic Science Team and its leader, Dr. Howard Smith, is still active. This program in fact continues to generate results, and newly available computer modeling has extended the value of the datasets. As a result the team requests a one-year no-cost extension to this program, through 31 December 2004. The essence of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star-formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic databases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star-formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program has the following goals: 1) Refine the data analysis of ISO observations to obtain deeper and better SNR results on selected sources. The ISO data itself underwent 'pipeline 10' reductions in early 2001, and additional 'hands-on data reduction packages' were supplied by the ISO teams in 2001. The Fabry-Perot database is particularly sensitive to noise and slight calibration errors; 2) Model the atomic and molecular line shapes, in particular the OH lines, using revised Monte-Carlo techniques developed by the SWAS team at the Center for Astrophysics; 3) Attend scientific meetings and workshops; 4) Perform E&PO activities related to infrared astrophysics and/or spectroscopy.

Wilkes, Belinda↗
NASA NTRS2005

Explore Full Range of QSO/AGN Properties

The goal of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory s Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic databases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program had the following goals: 1) Refine the data analysis of IS0 observations to obtain deeper and better SNR results on selected sources. The IS0 data itself underwent "pipeline 10" reductions in early 2001, and additional "hands-on data reduction packages" were supplied by the IS0 teams in 2001. The Fabry-Perot database is particularly sensitive to noise and slight calibration errors. 2) Model the atomic and molecular line shapes, in particular the OH lines, using revised monte- carlo techniques developed by the SWAS team at the Center for Astrophysics; 3) Attend scientific meetings and workshops; 4) Do E&PO activities related to infrared astrophysics and/or spectroscopy.

Oliversen, Ronald↗
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 NTRS1961

Low-Subsonic-Speed Static Stability of Right-Triangular-Pyramid and Half-Cone Lifting Reentry Configurations

An investigation has been made to determine the low-subsonic-speed static stability characteristics of several right-triangular-pyramid and half-cone configurations. Also studied were the effects of various modifications, such as base extensions, nose shape, nose incidence, and ridge-line shape. The investigation showed that, in general, the models had satisfactory longitudinal and lateral stability. The basic pyramid model and the conical ridge-line model with or without a rounded nose had almost identical longitudinal and lateral stability characteristics and lift-drag ratios. The lift-drag ratios of the cylindrical ridge-line and half-cone models were considerably lower than those of the conical ridge-line model. The addition of a 20 degree boattail to the models increased the lift-drag ratios but decreased the directional stability, whereas a streamwise base extension was more effective in increasing the lift-drag ratios and increased the directional stability.

Ware, George M.↗
NASA NTRS1976

Statistical equilibrium calculations for silicon in early-type model stellar atmospheres

Line profiles of 36 multiplets of silicon (Si) II, III, and IV were computed for a grid of model atmospheres covering the range from 15,000 to 35,000 K in effective temperature and 2.5 to 4.5 in log (gravity). The computations involved simultaneous solution of the steady-state statistical equilibrium equations for the populations and of the equation of radiative transfer in the lines. The variables were linearized, and successive corrections were computed until a minimal accuracy of 1/1000 in the line intensities was reached. The common assumption of local thermodynamic equilibrium (LTE) was dropped. The model atmospheres used also were computed by non-LTE methods. Some effects that were incorporated into the calculations were the depression of the continuum by free electrons, hydrogen and ionized helium line blocking, and auto-ionization and dielectronic recombination, which later were found to be insignificant. Use of radiation damping and detailed electron (quadratic Stark) damping constants had small but significant effects on the strong resonance lines of Si III and IV. For weak and intermediate-strength lines, large differences with respect to LTE computations, the results of which are also presented, were found in line shapes and strengths. For the strong lines the differences are generally small, except for the models at the hot, low-gravity extreme of our range. These computations should be useful in the interpretation of the spectra of stars in the spectral range B0-B5, luminosity classes III, IV, and V.

Kamp, L. W.↗
NASA NTRS2019

The CO2-Broadened H2O Continuum in the 100-1500 cm(sup -1) Region: Measurements, Predictions and Empirical Model

Transmission spectra of H2O+CO2 mixtures have been recorded, at 296, 325 and 366 K, for various pressures and mixture compositions using two experimental setups. Their analysis enables to retrieve values of the “continuum” absorption by the CO2-broadened H2O line wings between 100 and 1500 cm(exp -1). The results are in good agreement with those, around 1300 cm(exp -1), of the single previous experimental study available. Comparisons are also made with direct predictions based on line-shape correction factors X calculated, almost thirty years ago, using a quasistatic approach and an input H2O-CO2 intermolecular potential. They show that this model quite nicely predicts, with slightly overestimated values, the continuum over a spectral range where it varies by more than three orders of magnitude. An empirical correction is proposed, based on the experimental data, which should be useful for radiative transfer and climate studies in CO2 rich planetary atmospheres.

CO2↗
NASA NTRS2021

Retrieval Algorithm for the Column CO2 Mixing Ratio from Pulsed Multi-Wavelength Lidar Measurements

The retrieval algorithm for the column mixing ratio of CO2 from the measurements of a pulsed multi-wavelength integrated path differential absorption (IPDA) lidar is described. The lidar samples the shape of the 1572.33 nm CO2 absorption line at 15 or 30 wavelengths. The algorithm uses a least-squares fit between the CO2 line shape computed from a layered 10 atmosphere model to that sampled by the lidar. In addition to the column average CO2 dry air mole fraction (XCO2), several other parameters are also solved simultaneously from the fit. These include the Doppler shift in the received laser signal wavelengths, the product of the surface reflectivity and atmospheric transmission and a linear trend in the lidar receiver’s spectral response. The algorithm can also be used to solve for the average water vapor mixing ratio, which causes a secondary absorption in the wings of the CO2 absorption line under high humidity conditions. The least-squares fit is linearized about the 15 expected XCO2 value which allows the use of a standard linear least-squares fitting method and software tools. The standard deviation of the retrieved XCO2 is obtained from covariance matrix of the fit. An averaging kernel is defined similarly to that used for passive trace-gas sounding. Examples are presented of using the algorithm to retrieve XCO2 from the measurements from NASA Goddard’s airborne CO2 Sounder lidar made at a constant altitude and during spiral-down maneuvers.

Xiaoli Sun↗
NASA NTRS1985

Observed and computed stellar line profiles - The roles played by partial redistribution, geometrical extent and expansion

Partial redistribution (PRD) radiative transfer is reviewed with emphasis on the complex interaction of observations and theoretical predictions of spectral line shapes. Although the physics of PRD was understood and formal solutions to the radiative transfer equation including PRD were published as early as 1962, more than a decade elapsed before the clear inconsistency between observed and theoretical profiles calculated with the restrictive assumption of complete redistribution stimulated the development and use of PRD semiempirical spectral analysis for the solar Lyman alpha, Ca II, and Mg II resonance lines. Work is summarized that led to 'realistic' plane parallel static chromospheric models for the sun and other late type stars, with emphasis on the determination of the temperature minimum at the base of the chromosphere and the physical basis for resonance line limb darkening, the brightness of the line wings, and the width of the emission features. Finally the various roles played by atmospheric extension and expansion (winds) in determining resonance line profile shapes are discussed, and the existing PRD calculations for late type stars are summarized.

Linsky, J. L.↗