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DOE OSTI2021

Towards complete assignment of the infrared spectrum of the protonated water cluster H + (H 2 O) 21

The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H + (H 2 O) n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H + (H 2 O) 21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Formation and Stability of Radiation Products in Europa's Icy Shell

Spectra of Europa reveal a surface dominated by water-ice along with hydrated materials and minor amounts of SO2, CO2, and H2O2. Jovian magnetospheric ions (protons, sulfur, and oxygen) and electrons produce significant chemical modifications of the surface on time scales of a few years at micrometer depths. Our laboratory studies examine the formation and stability of radiation products in H2O-rich ices relevant to Europa. Infrared (IR) spectra of ices before and after irradiation reveal the radiation destruction of molecules and the formation of products at 86 - 132 K. In addition, spectra of ices during warming track thermal evolution due to chemical changes and sublimation processes. IR-identified radiation products in 86 - 132 K irradiated H2O + SO2 ices are the bisulfate ion, HSO4(-), sulfate ion, SO4(2-) and the hydronium ion, H3O(+). Warming results in the formation of a residual spectrum similar to liquid sulfuric acid, H2SO4, for H2O:SO2 ratios of 30:1, whereas hydrated sulfuric acid, H2SO4 4 H2O, forms for ratios of 30:1. Radiation products identified for irradiated H2O + H2S ices at 86 K are H2S2 and SO2. When irradiated at 110 and 132 K, ices with H2O:H2S ratios if either 3:1 or 30:1 show the formation of H2SO4 4 H2O on warming to 175 K. We have also examined the radiation stability of H2SO4. Addition of CO2 to H2O + SO2 ices results in the formation of CO3 at 2046 cm (sup -1) (4.89 m). This is the strongest band from a carbon-containing product in the mid-IR spectral region, and it is also seen when either pure CO2 or H2O + CO2 ice is irradiated. Experiments with CH4 added to H2O + SO2 + CO2 ices addressed the question of methane's use as a marker of methanogens in an irradiated ice environment. New results on the near-IR spectrum of pure H2O2 will be included in this presentation. Interpretations of near-IR water bands, with H2O2 present, will be discussed. Irradiations of H2O2 and H2O + H2O2 mixtures, to examine the possibility of O2 and O3 formation, are currently under investigation and new results will be discussed.

Moore, M. H.↗

NASA NTRS1993

Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons - Effect of ionization

In order to test the hypothesis of ionized PAHs as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations.

De Frees, D. J.↗

NASA NTRS2006

Vibrational Spectroscopy after OSU - From C2- to Interstellar Polycyclic Aromatic Hydrocarbons

The composition of interstellar ice and dust provides insight into the chemical history of the interstellar medium and early solar system. It is now possible to probe this unique and unusual chemistry and determine the composition of these microscopic interstellar particles which are hundreds to many thousands of light years away thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of chemical composition, and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with giant, dark molecular clouds -the birthplace of stars and planets- and others in more tenuous, UV radiation rich regions are now available. The fundamentals of IR spectroscopy and what comparisons of astronomical IR spectra with laboratory spectra of materials prepared under realistic simulated interstellar conditions tell us about the components of these materials is the subject of this talk. These observations have shown that mixed molecular ices comprised of H2O, CH3OH, CO, NH3 and H2CO contain most of the molecular material in molecular clouds and that gas phase, ionized polycyclic aromatic hydrocarbons (PAHs) are widespread and surprisingly abundant throughout most of the interstellar medium.

Allamandola, Louis J.↗

NASA NTRS1990

Superconductivity applications for infrared and microwave devices; Proceedings of the Meeting, Orlando, FL, Apr. 19, 20, 1990

Various papers on superconductivity applications for IR and microwave devices are presented. The individual topics addressed include: pulsed laser deposition of Tl-Ca-Ba-Cu-O films, patterning of high-Tc superconducting thin films on Si substrates, IR spectra and the energy gap in thin film YBa2Cu3O(7-delta), high-temperature superconducting thin film microwave circuits, novel filter implementation utilizing HTS materials, high-temperature superconductor antenna investigations, high-Tc superconducting IR detectors, high-Tc superconducting IR detectors from Y-Ba-Cu-O thin films, Y-Ba-Cu0-O thin films as high-speed IR detectors, fabrication of a high-Tc superconducting bolometer, transition-edge microbolometer, photoresponse of YBa2Cu3O(7-delta) granular and epitaxial superconducting thin films, fast IR response of YBCO thin films, kinetic inductance effects in high-Tc microstrip circuits at microwave frequencies.

Bhasin, Kul B.↗

NASA NTRS2018

Effects of Space Weathering on Reflectance Spectra of Ureilites: First Studies

Ureilites are differentiated meteorites (ultramafic rocks interpreted to be mantle residues) that contain as much carbon as the most carbon-rich carbonaceous chondrites (CCs). Reflectance spectra of ureilites are similar to those of some CCs. Hence, ureilitic asteroids may accidentally be categorized as primitive because their spectra could resemble those of C-complex asteroids, which are thought to be CC-like. We began spectral studies of progressively laser-weathered ureilites with the goals of predicting UV-VIS-IR spectra of ureilitic asteroids, and identifying features that could distinguish differentiated from primitive dark asteroids. Space weathering has not previously been studied for ureilites, and, based on space weathering studies of CCs and other C-rich materials, it could significantly alter their reflectance spectra.

REFLECTANCE SPECTRA UREILITES↗

NASA NTRS2017

Vertical Profiles of Mars 1.27 Micrometer O2 Dayglow from MRO CRISM Limb Spectra: Seasonal/global Behaviors, Comparisons to LMDGCM Simulations, and a Global Definition for Mars Water Vapor Profiles

Since July of 2009, The Compact Reconnaissance Imaging Spectral Mapper (CRISM) onboard the Mars Re- connaissance Orbiter (MRO) has periodically obtained pole-to-pole observations (i.e., full MRO orbits) of limb scanned visible/near IR spectra (lambda= 0.4 - 4.0 micrometers, delta lambda approx. 10 nm- Murchie et al., 2007). These CRISM limb observations support the first seasonally and spatially extensive set of Mars 1.27 micometers O2 (1 delta(sub g)) day-glow profile retrievals (approx. 1100) over greater than or equal to 8-80 km altitudes. Their comparison to Laboratoire de Meteorologie Dynamique (LMD) global climate model (GCM) simulated O2 (1 delta(sub g)) volume emission rate (VER) profiles, as a function of altitude, latitude, and season (solar longitude, L(sub s), supports several key conclusions regarding Mars atmospheric water vapor (which is derived from O2 (1 delta(sub g)) emission rates), Mars O3, and the collisional de-excitation of O2 (1 delta(sub g)) in the Mars CO2 atmosphere. Current (Navarro et al., 2014) LMDGCM simulations of Mars atmospheric water vapor fall 2-3 times below CRISM derived water vapor abundances at 20-40 km altitudes over low-to-mid latitudes in northern spring (L(sub s) = 30-60 deg), and northern mid-to-high latitudes over northern summer (L(sub s) = 60-140 deg). In contrast, LMDGCM simulated water vapor is 2-5 times greater than CRISM derived values at all latitudes and seasons above 40 km, within the aphelion cloud belt (ACB), and over high-southern to mid-southern latitudes in southern summer (L(sub s) = 190-340 deg) at 15-35 km altitudes. Overall, the solstitial summer-to-winter hemisphere gradients in water vapor are reversed between the LMDGCM modeled versus the CRISM derived water vapor abundances above 10-30 km altitudes. LMDGCM-CRISM differences in water vapor profiles correlate with LMDGCM-CRISM differences in cloud mixing profiles; and likely reflect limitations in simulating cloud microphysics and radiative forcing, both of which restrict meridional transport of water from summer- to-winter hemispheres on Mars (Clancy et al., 1996; Montmessin et al., 2004; Steele et al., 2014; Navarro et al., 2014) and depend on uncertain cloud microphysical properties (Navarro et al., 2014). The derived low-to-mid latitude changes in Mars water vapor vertical distributions should reduce current model- data disagreements in column O3 and H2O2 abundances over low-to-mid latitudes (e.g., within the ACB; Lefevre et al., 2008; Encrenaz et al., 2015; Clancy et al., 2016). Lastly, the global/seasonal average com- parison of CRISM and LMDGCM O2 (1 delta(sub g)) VER below 20 km altitudes indicates a factor of approx. 3 times lower value (0.25 x 10(exp -20) cu cm sec(exp -1)) for the CO2 collisional de-excitation rate coefficient of O2 (1 delta(sub g)) than derived recently by Guslyakova et al. (2016).

Clancy, R. Todd↗

NASA NTRS1989

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

NASA NTRS1989

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

Lee, Timothy J.↗

DOE OSTI2020

Vibrational Spectroscopic Monitoring of the Gelation Transition in Nafion Ionomer Dispersions

Infrared and Raman spectroscopy techniques were applied to investigate the drying and aggregation behavior of Nafion ionomer particles dispersed in aqueous solution. Gravimetric measurements aided the identification of gel-phase development within a series of time-resolved spectra that tracked transformations of a dispersion sample during solvent evaporation. A spectral band characteristic of ionomer sidechain end group vibration provided a quantitative probe of the dispersion-to-gel change. For sets of attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra, adherence to Beer's law was attributed to the relatively constant refractive index in the frequency region of hydrated –SO$^{–}_{3}$ group vibrations as fluorocarbon-rich ionomer regions aggregate in forming the structural framework of membranes and thin films. Although vibrational bands associated with ionomer backbone CF 2 stretching vibrations were affected by distortion characteristic of wavelength-dependent refractive index change within a sample, the onset of band distortion signaled gel formation and coincided with ionomer mass % values just below the critical gelation point for Nafion aqueous dispersions. Similar temporal behavior was observed in confocal Raman microscopy experiments that monitored the formation of a thin ionomer film from an individual dispersion droplet. For the ATR FT-IR spectroscopy and confocal Raman microscopy techniques, intensity in the water H–O–H bending vibrational band dropped sharply at the ionomer critical gelation point and displayed a time dependence consistent with changes in water content derived from gravimetric measurements. The reported studies lay groundwork for examining the impact of dispersing solvents and above-ambient temperatures on fluorinated ionomer transformations that influence structural properties of dispersion-cast membranes and thin films.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Spectral reflectance of solid sulfur trioxide (0.25-5.2 micron) - Implications for Jupiter's satellite Io

Laboratory data on the UV and near-IR spectra of SO3 are compared with spectra obtained for the Jovian moon Io by the Voyager and IUE satellites. The experimental data were taken at wavelengths from 0.25 micron to nearly 6 microns, although only order-of-magnitude estimates could be made of the associated particle sizes. Tests were also performed to identify the spectral characteristics with succeedingly lower concentrations of SO3 relative to SO2, which is apparently abundant on the Io surface. No evidence was found for the presence of solid SO3 in the spectra of Io down to projected concentrations lower than 1 percent. The findings are considered surprising since it is known that particle bombardment will cause SO3 to form in SO2 concentrations. It is expected that SO3 will be detected by the IR mapping instrument to be carried by the Galileo spacecraft.

Nelson, R. M.↗

NASA NTRS1977

Further observations of new sources in the AFCRL survey

Salient aspects of follow-up observations carried out on new sources discovered earlier in the AFCRL rocket IR sky survey are summarized. Ground-based searches, studies of class properties of the new AFCRL sources (galactic distribution, IR spectra, time variation), and closer examination of some 'unusual objects' are discussed. Brief descriptions are offered of some unusual objects: possible protostars, and specifically CRL 877; H2O masers in the Mon R2 cloud; the Egg Nebula (CRL 2688); CRL 618, with featureless IR spectrum and optical spectrum reminiscent of a planetary nebula; CRL 437 and other objects associated with multiple-reflection nebulae.

Kleinmann, S. G.↗

NASA NTRS1998

Oxygen Impurities and Defects in Epitaxial Layer SiC and SiC Wafer Characterized by Room and Low Temperatures FTIR

SiC as a highly promising semiconducting material has received increasing attention in the last decade. The impurities such as oxygen and hydrogen have a great effect in electronic properties of semiconducting materials. In this study, the FTIR spectra were measured at room temperature (25 C) and low temperature (-70 C) for an n-type SiC substrate, a p-type epitaxial layer SiC, and patterned Ta on a p-type epitaxial layer SiC sample. The oxygen related IR peaks were measured for all three samples at room and low temperatures. The peak at 1105 cm(exp -1) is the result of a substitutional carbon and a interstitial oxygen in SiC. The concentration of the impurity oxygen increases in the SiC epitaxial layer during the CVD and electron beam processes. For the n-type SiC substrate, this peak does not appear. The peak at 905 cm(exp -1) exists in the IR spectra only for two epitaxial layer on p-type SiC substrate samples. This peak is related to oxygen vacancy centers in SiC, which are introduced in the CVD epitaxial growth process. At low temperature, the peak at 1105 cm(exp -1) shifts down and the peak at 905 cm(exp -1) shifts up for the epitaxial layer SiC samples. It can be explained that, at low temperatures, the stress increases due to the distorted bonds. The study shows that FTIR is a very effective method to evaluate low concentration impurities in SiC.

Lu, W. J.↗

NASA NTRS2018

N2 Chemistry in Interstellar and Planetary Ices: Radiation-Driven Oxidation

As part of our work on nitrogen-rich ices, the IR spectra and band strengths used in a recent paper to identify and quantify radiation-induced changes in an N2+H2O ice near 15 K are examined, along with reports of (i) a chemical tracer for N2+H2O ices, (ii) a new IR feature of solid N2, and (iii) a striking 15N isotopic enrichment. Problems are found for each IR band strength used and for each of the three claims made, to the extent that none are supported by the results presented to date. In contrast, new work presented here, combined with several older investigations, strongly supports the formation of di- and triatomic nitrogen oxides in irradiated N2-rich ices. Observations and trends in the chemistry of N2-rich icy solids are described, and conclusions are drawn. A considerable amount of material from previous chemical studies of N2-rich systems, spanning more than a century, is brought together for the rst time and used to examine the chemistry of N2-rich ices in extraterrestrial environments. Needs are identied and suggestions made for future studies of N2-rich interstellar and planetary ice analogs.

astrobiology↗

NASA NTRS2018

N2 Chemistry in Interstellar and Planetary Ices: Radiation-Driven Oxidation

As part of our work on nitrogen-rich ices, the IR spectra and band strengths used in a recent paper to identify and quantify radiation-induced changes in an N2+H2O ice near 15 K are examined, along with reports of (i) a chemical tracer for N2+H2O ices, (ii) a new IR feature of solid N2, and (iii) a striking 15N isotopic enrichment. Problems are found for each IR band strength used and for each of the three claims made, to the extent that none are supported by the results presented to date. In contrast, new work presented here, combined with several older investigations, strongly supports the formation of di- and triatomic nitrogen oxides in irradiated N2-rich ices. Observations and trends in the chemistry of N2-rich icy solids are described, and conclusions are drawn. A considerable amount of material from previous chemical studies of N2-rich systems, spanning more than a century, is brought together for the first time and used to examine the chemistry of N2-rich ices in extraterrestrial environments. Needs are identified and suggestions made for future studies of N2-rich interstellar and planetary ice analogs

astrobiology – astrochemistry – infrared: ISM – IS↗

NASA NTRS1982

Chemical modification of TiO2 surfaces with methylsilanes and characterization by infrared absorption spectroscopy

Infrared absorption spectra of methylsilanes bonded to a TiO2 powder were obtained. The reacting silanes include Me sub (4-n)SiX sub n (n=1-4; X=Cl, OMe) and hexamethyldisilazane (HMDS). Reactions were performed on hydroxylated-but-anhydrous TiO2 surfaces in the gas phase. IR spectra confirm the presence of a bonded silane layer. Terminal surface OH groups are found to react more readily than bridging OH groups. By-products of the modification adsorp tenaciously to the surface. The various silanes show only small differences in their ability to sequester surface OH groups. Following hydrolysis in moist air, Si-OH groups are observed only for the tetrafunctional silanes.

Finklea, H. O.↗

NASA NTRS1992

Near infrared reflectance spectra: Applications to problems in asteroid-meteorite relationships

An observing program designed to search for evidence of ordinary chondrite parent bodies near the 3:1 Kirkwood Gap was carried out in 1985 and 1986. Studies by Wisdom (1985), Wetherill (1985), and subsequent work by Milani et al. (1989) indicate that the 3:1 Kirkwood gap is the most probable source region for the majority of ordinary chondrite meteorites. The diversity of the reflectance spectra among this small data set is surprising. Early work by Gaffey and McCord (1978) showed that the inner region of the main asteroid belt is dominated by high albedo objects with mafic silicate surfaces. One would expect to see mostly spectra with 1- and 2-micron absorption bands based on this earlier work. Only 5 (of 12) spectra have these expected features. The distribution of taxonomic types presented by Gradie and Tedesco (1982) is in most cases a useful simplification of the compositional structure of the asteroid belt. The range of spectral characteristics seen with higher resolution in the near-IR has not been previously reported and is not represented in the standard asteroid taxonomy. Near-IR spectra contain valuable mineralogical information which enhances knowledge of the composition and structure of asteroids.

Mcfadden, Lucy A.↗

NASA NTRS1989

Infrared emission from the supernova remnant Puppis A: Dust and gas parameters

The infrared (IR) spectra of collisionally heated dust at several regions across the supernova remnant (SNR) Puppis A were modelled. Through the comparison of the actual and model spectra, the possible range of gas density and temperature within these areas was narrowed down. From the models, information on the minimum and maximum dust grain sizes and the amount of sputtering which has occurred was found. Finally the mass of gas and dust, the IR luminosity, the effective thickness, and the length of time since the dust was swept up by the SNR were derived for these regions.

Arendt, Richard G.↗