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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 NTRS2001

The Transition from Hydrogen Bonding to Ionization in (HCI)n(NH3)n and (HCI)n(H2O)n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(sub n)(NH3)(sub n) structure switches from hydrogen-bonded to ionic for n=2, the (HCl)(sub n)(H2O)(sub n) switches to ionic structure for n=4. For (HCl)2(H2O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wave numbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl(sub n)(H2O)(sub n) complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.

Chaban, Galina M.↗
NASA NTRS2004

The Bonding of NO2, NH3, and CH2NY to Models of a (10,0) Carbon Nanotube

We have studied the bonding of NO2, NH3, and CH2NH to a (10,O) carbon nanotube using the MP2 and ONIOM methods with extended basis sets. We find bond strengths of 3.5, 3.6. and 6.3 kcal/mol for NO2, NH3, and CH2NH, respectively, using the ONIOM method with the high accuracy part treated at the MP2/aug-CC-pVTZ level and the remainder of the CNT approximated at the UFF level and including an estimate of basis set superposition error using the counterpoise method.

Walch, Stephen P.↗
NASA NTRS2017

Relaxation Matrix for Symmetric Tops with Inversion Symmetry: Line Coupling and Line Mixing Effects on NH3 Lines in the V4 Band

Line shape parameters including the half-widths and the off-diagonal elements of the relaxation matrix have been calculated for self-broadened NH3 lines in the perpendicular v4 band. As in the pure rotational and the parallel v1 bands, the small inversion splitting in this band causes a complete failure of the isolated line approximation. As a result, one has to use formalisms not relying on this approximation. However, due to differences between parallel and perpendicular bands of NH3, the applicability of the formalism used in our previous studies of the v1 band and other parallel bands must be carefully verified. We have found that, as long as potential models only contain components with K1 equals K2 equals 0, whose matrix elements require the selection rule delta k equals 0, the formalism is applicable for the v4 band with some minor adjustments. Based on both theoretical considerations and results from numerical calculations, the non-diagonality of the relaxation matrices in all the PP, RP, PQ, RQ, PR, and RR branches is discussed. Theoretically calculated self-broadened half-widths are compared with measurements and the values listed in HITRAN 2012. With respect to line coupling effects, we have compared our calculated intra-doublet off-diagonal elements of the relaxation matrix with reliable measurements carried out in the PP branch where the spectral environment is favorable. The agreement is rather good since our results do well reproduce the observed k and j dependences of these elements, thus validating our formalism.

Absorption coefficient↗
DOE OSTI2025

(NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a Vacancy-Ordered Three-Dimensional Tin(II) Perovskite-Derived Semiconductor

Ordering vacancies in hybrid Sn(II) halide semiconductors provides a strategy for preventing uncontrolled oxidation and formation of mobile holes. In this study, we report the structure and optical and electronic properties of (NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a vacancy-ordered perovskite derivative with three-dimensional inorganic connectivity. The crystal structure resembles that of a Dion–Jacobson layered perovskite derivative, but with [SnI 5 ] square pyramids bridging the layers. UV–vis diffuse reflectance spectroscopy reveals a sharp onset of light absorption at 1.86(1) eV with the photoluminescence emission maximum at 1.90(1) eV. However, the maximum excitation occurs from 3.42 to 3.81 eV (325 to 370 nm), revealing a significant Stokes shift of 1.3 eV. The electronic properties determined from dark and time-resolved microwave conductivity measurements reveal a minimum carrier mobility of 4.3 × 10 –2 cm 2 V –1 s –1 and a maximum carrier density of 5.96 × 10 16 cm –3 , a uniquely low value for a hybrid Sn(II) halide semiconductor. The transport behavior in combination with first-principles calculations of the electronic band structure and dielectric permittivity suggest polaron-mediated electronic transport, yet the photogenerated carriers have a fast and fluence-dependent nonradiative recombination rate, suggestive of localized “defect-like” states at the band edge. The observed photoluminescence is most consistent with single-ion-like behavior of an asymmetric Sn(II) environment. Together, these results suggest that defect ordering presents a strategy for the reduction of mobile charge carriers at equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Li2[SeC2Se] · 2 NH3: A Crystalline Ammoniate with a-Se-C=C-Se- Dianion

Reaction of Li2C2 with elemental selenium in a molar ratio of 1:2 in liquid ammonia led to the formation of the ammoniate Li2[SeC2Se] ? 2 NH3. Its crystal structure was solved and refined from high-resolution synchrotron powder diffraction data (P21/c, Z = 4). It contains the ?Se-C?C-Se? anion, unprecedented in a crystalline material, whose existence was corroborated by IR/Raman spectra and electronic-structure theory, showing an almost perfect agreement with calculated spectra. Elaborated magnetic-bottle and velocity-map imaging photoelectron spectroscopic investigations show that the ?Se-C?C-Se? radical anion can be transferred to the gas phase, where it was analyzed by NIPE (Negative Ion Photoelectron) and VMI (Velocity-Map Imaging) spectra, which correlate nicely with simulated spectra based on 2?u ? 3Sg – and 2?u ?1Sg + transitions including spin-orbit couplings

Hetzert, Marc↗
NASA NTRS1974

VUV dissociative excitation cross sections of H2O, NH3, and CH4 by electron impact

Absolute excitation functions for excited fragments resulting from electron bombardment of H2O, NH3, and CH4 by low-energy electrons (0 to 300 eV) have been measured in the vacuum ultraviolet (1100 to 1950 A). The predominant emission for each molecule was the H Lyman-alpha line, while the O I, N I, C I, and C II emissions were at least an order of magnitude weaker. Absolute cross sections at 100 eV are given along with the appearance potential of the various processes and the possible dissociative-excitation channels through which such processes proceed.

Morgan, H. D.↗
NASA NTRS1975

Observations and analysis of the Jovian spectrum in the 10-micron nu-2 band of NH3

Observations of the nu-2 band of NH3 in the Jovian atmosphere have been made at resolutions varying from 4 per cm to 0.15 per cm. The observations have been interpreted by computation of synthetic atmospheric spectra. Derived atmospheric parameters include a pressure of 0.5 atm at 145 K and a minimum temperature of 118 K.

Lacy, J. H.↗
NASA NTRS1978

Diode laser saturation spectroscopy of NH3

Saturation of molecular transitions using a tuneable diode laser was demonstrated for the first time using a standing-wave cavity configuration with an f/8 beam focussed at the sample. Observed saturation effects in NH3 transitions near 888/cm include sub-Doppler (Lamb-dip) resonances at line center.

Jennings, D. E.↗
NASA NTRS1978

Saturated absorption in NH3 demonstrated using a tuneable diode laser

Saturation of molecular transitions using a tunable diode laser has been demonstrated for the first time using a standing-wave-cavity configuration with the laser beam focused at the sample. Observed saturation effects in NH3 transitions near 888 kaysers include sub-Doppler (Lamb-dip) resonances at the line center.

Jennings, D. E.↗
NASA NTRS1979

NH3 in IRC +10216

Ammonia has been detected in the circumstellar envelope of IRC +10216 by means of three infrared absorption lines in the nu-2 band around 950 kaysers. The profiles are well resolved at a resolution of 0.22 km/s and show that most of the circumstellar gas is accelerated to expansion velocities around 14 km/s within a few stellar radii. The observed ammonia requires a rotational temperature between 400 and 700 K, an H2 density between 100 million and 10 billion per cu cm, and an NH3 column density of 10 to the 17th per sq cm. The H2 density indicates that the mass of the circumstellar envelope within a 1 arcsec radius is about 0.1 solar mass.

Betz, A. L.↗
NASA NTRS1980

DIAL with heterodyne detection including speckle noise: Aircraft/shuttle measurements of O3, H2O, and NH3 with pulsed tunable CO2lasers

A parametric analysis of DIAL sensitivity with heterodyne detection is presented and comparisons with direct detection are discussed. Examples are given for monitoring vertical distributions of O3, H2O, and NH3 using a ground-, aircraft-, or shuttle-based pulsed tunable CO2 laser DIAL system. Results indicate that maximum sensitivity at minimum laser energy per measurement requires multiple pulse operation with the energy per pulse selected so that the measured photon rate is approximately equal to the detector IF bandwidth. Measurement sensitivities can be maximized and interference effects minimized by fine adjustment of measurement frequencies using the tunability of high pressure lasers. The use of rare isotope lasers minimizes loss due to CO2 atmospheric absorption.

Brockman, P.↗
NASA NTRS1980

DIAL with heterodyne detection including speckle noise: Aircraft/shuttle measurements of O3, H2O, and NH3 with pulsed tunable CO2 lasers

Atmospheric trace constituent measurements with higher vertical resolution than attainable with passive radiometers are discussed. Infrared differential absorption lidar (DIAL), which depends on Mie scattering from aerosols, has special advantages for tropospheric and lower stratospheric applications and has great potential importance for measurements from shuttle and aircraft. Differential absorption lidar data reduction involves comparing large amplitude signals which have small differences. The accuracy of the trace constituent concentration inferred from DIAL measurements depends strongly on the errors in determining the amplitude of the signals. Thus, the commonly used SNR expression (signal divided by noise in the absence of signal) is not adequate to describe DIAL measurement accuracy and must be replaced by an expression which includes the random coherent (speckle) noise within the signal. A comprehensive DIAL computer algorithm is modified to include heterodyne detection and speckle noise. Examples for monitoring vertical distributions of O3, H2O, and NH3 using a ground-, aircraft-, or shuttle-based pulsed tunable CO2 laser DIAL system are given.

Brockman, P.↗
NASA NTRS1980

Absorption coefficients of solid NH3 from 50 to 7000 per cm

Thin-film spectra of solid NH3 at a resolution of 1 per cm were used to determine its absorption coefficient over the range 50-7000 per cm. The thin films were formed inside a liquid N2 cooled dewar using a variety of substrates and dewar windows. The spectra were recorded with two Fourier spectrometers, one covering the range from 1 to 4 microns and the other from 2.6 to 200 microns. The thickness of the films was measured with a laser interference technique. The absorption coefficients were determined by application of Lambert's law and by a fitting procedure to the observed spectra using thin-film theory. Good agreement was found with the absorption coefficients recently determined by other investigators over a more restricted wavelength range. A metastable phase was observed near a temperature of 90 K and its absorption coefficient is reported. No other major spectral changes with temperature were noted for the range 88-120 K.

Sill, G.↗
NASA NTRS1981

Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

Hapke, B.↗
NASA NTRS1981

Photolysis of CH4-NH3 mixtures and PH3 as models for the photochemical transformations on the primitive earth and Jupiter

Methane, ammonia and phosphine are some of the possible constituents of the atmospheres of the Jovian planets and their satellites. Photolysis of NH3 in the presence of CH4 at 185 nm in the temperature range of 25 C to -100 C results in the decomposition of CH4. The reaction is inhibited by added H2 or SF6. These findings are consistent with the reaction of hot hydrogen atoms with CH4 to give the CH3 radical. P2H4 is the initial product formed by the photolysis of PH3 at 206 nm. Kinetic studies established that it is the intermediate in the formation of P4 from PH3. The potential significance of these reactions to the atmospheric photochemistry of the Jovian planets and moons is discussed.

Ferris, J. P.↗
NASA NTRS1982

A theoretical investigation of gaseous absorption by water droplets from SO2-HNO3-NH3-CO2-HCl mixtures

A physical-chemical model is developed and used to investigate gaseous absorption by water droplets from trace gas mixtures. The model is an extension of that of Carmichael and Peters (1979) and includes the simultaneous absorption of SO2, NH3, HNO3, CO2, and HCl. Gas phase depletion is also considered. Presented results demonstrate that the absorption behavior of raindrops is strongly dependent on drop size, fall distance, trace gas concentrations, and the chemical and physical properties of the constituents of the mixture. In addition, when gas phase depletion is considered, the absorption rates and equilibrium values are also dependent on the precipitation rate itself. Also, the trace constituents liquid phase concentrations may be a factor of six or more lower when gas depletion is considered then when the depletion is ignored. However, the hydrogen ion concentration may be insensitive to the gas phase depletion.

Adewuyi, Y. G.↗
NASA NTRS1982

Spectroscopic line parameters of NH3 and PH3 in the far infrared

NH3 and PH3 rotation and rotation-inversion line parameters in the far to medium IR are calculated for remote sounding purposes of planetary atmospheres; 1607 lines of (N-14)H3, 362 lines of (N-15)H3 and 325 lines of PH3 are compiled. The absolute intensity formulation has been reviewed in the case of rotation and rotation-inversion lines of molecules with C(3v) symmetry. The justification for the general agreement between the authors, and comparisons with other published expressions are given.

Husson, N.↗
NASA NTRS1982

The design and technology development for A 150 mlb resistojet for H2 or NH3

A 150 mlb thrust level hybrid resistojet which may operate on either H2 or NH3 is described whose design technique allows temperature distribution forecasting by means of a microcomputer-implemented mathematical model. The longer computer run times that accompany the exclusive use of BASIC, relative to assembled languages, are offset by the flexibility offered and the reduction of reprogramming and debugging efforts. The integration of a compact first-stage coiled heater with a concentric tubular gas heater offers direct matching of the 28 V terminal of the spacecraft system, while keeping maximum heater wall temperatures to less than 60 K over that of the gas temperature at the throat. Among the novel materials employed are grain-stabilized rhenium for heating elements and high purity aluminas for insulators.

Page, R. J.↗