Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic hydrogen”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Diversion of Catalytic C–N Bond Formation to Catalytic Oxidation of NH 3 through Modification of the Hydrogen Atom Abstractor

We report that (TMP)Ru(NH 3 ) 2 (TMP = tetramesitylporphryin) is a molecular catalyst for oxidation of ammonia to dinitrogen. An aryloxy radical, tri-tert-butylphenoxyl (ArO•) abstracts H atoms from a bound ammonia ligand of (TMP)Ru(NH 3 ) 2 , leading to the discovery of a new catalytic C-N coupling to the para position of ArO•, forming 4-amino-2,4,6-tri-tert-butylcyclohexa-2,5-dien-1-one. Modification of the aryloxy radical to contain a trityl group at the para position, 2,6-di-tert-butyl-4-tritylphenoxyl radical, prevents C-N coupling and diverts the reaction to catalytic oxidation of ammonia to give N 2 . We achieve 125(±5) turnovers at 22 °C for oxidation of NH 3 , the highest reported to date for a molecular catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Hydrogen atom abstraction from aldehydes - OH + H2CO and O + H2CO

The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.

Dupuis, M.↗
NASA NTRS1992

Concerted hydrogen atom exchange between three HF molecules

We have investigated the termolecular reaction involving concerted hydrogen exchange between three HF molecules, with particular emphasis on the effects of correlation at the various stationary points along the reaction. Using an extended basis, we have located the geometries of the stable hydrogen-bonded trimer, which is of C(sub 3h) symmetry, and the transition state for hydrogen exchange, which is of D(sub 3h) symmetry. The energies of the exchange reation were then evaluated at the correlated level, using a large atomic natural orbital basis and correlating all valence electrons. Several correlation treatments were used, namely, configration interaction with single and double excitations, coupled-pair functional, and coupled-cluster methods. We are thus able to measure the effect of accounting for size-extensivity. Zero-point corrections to the correlated level energetics were determined using analytic second derivative techniques at the SCF level. Our best calculations, which include the effects of connected triple excitations in the coupled-cluster procedure, indicate that the trimer is bound by 9 +/- 1 kcal/mol relative to three separate monomers, in excellent agreement with previous estimates. The barrier to concerted hydrogen exchange is 15 kcal/mol above the trimer, or only 4.7 kcal/mol above three separated monomers. Thus the barrier to hydrogen exchange between HF molecules via this termolecular process is very low.

Komornicki, Andrew↗
NASA NTRS1979

The 63 micron radiation field in the earth's thermosphere and its influence on the atomic hydrogen temperature

The thermal escape of hydrogen from the earth's atmosphere is strongly affected by its temperature at the exobase. It has been suggested recently that the hydrogen temperature might be significantly lower than the thermospheric temperature as a result of a collisional exchange of energy with atomic oxygen. The tendency is to cool the hydrogen since the energy of the excited 3P1 level of oxygen can be lost from the atmosphere via magnetic dipole emission of the micron line (3P2-3P1). A detailed calculation of the net cooling effect as a function of altitude throughout the thermosphere is presented. The calculations have been performed for both day and night conditions and for periods of maximum and minimum solar activity conditions. It is found that its effect on Delta T/T varies from a very small value to a maximum of about 3%. The theoretical framework for describing deviations of the 63 micron emission from local thermodynamic equilibrium is given and it is shown that these effects can cause the emission to be reduced by as much as 40% near 500 km.

Durrance, S. T.↗
NASA NTRS1976

Absolute measurement of the photoionization cross section of atomic hydrogen with a shock tube for the extreme ultraviolet

The paper reports an experiment which is part of a program to measure the absolute values of the atomic photoionization cross sections of astrophysically abundant elements, particularly in stars and planetary atmospheres. An aerodynamic pressure-driven shock tube constructed from stainless steel with a quadratic cross section was used to measure the photoionization cross section of H I at 19 wavelength points from 910 to 609 A with experimental uncertainties between 7 and 20%. The shock tube was used to produce fully dissociated hydrogen and neon mixtures for the photoabsorption measurements.

Palenius, H. P.↗
NASA NTRS1986

Hot hydrogen atom reactions moderated by H2 and He

Photolysis experiments were performed on the H2-CD4-NH3 and He-CD4-NH3 systems. The photolysis (1849 A) involved only NH3. Mixtures of H2:CD4:NH3 included all combinations of the ratios (200,400,800):(10,20,40):4. Two He:CD4:NH3 mixtures were examined where the ratios equalled the combinations 100:(10,20):4. Abstraction of a D from CD4 by the photolytically produced hot hydrogen from ammonia was monitored by mass spectrometric determination of HD. Both experiment and semiempirical hot-atom theory show that H2 is a very poor thermalizer of hot hydrogens with excess kinetic energy of about 2 eV. Applications of the hard-sphere collision model to the H2-CD4-NH3 system resulted in predicted ratios of net HD production to NH3 decomposition that were two orders of magnitude smaller than the experimental ratios. On the other hand, helium is found to be a very efficient thermalizer; here, the classical model yields reasonable agreement with experiments. Application of a semiempirical hot-atom program gave quantitative agreement with experiment for either system.

Aronowitz, S.↗
NASA NTRS1987

Molecules in galaxies. IV - Molecular and atomic hydrogen in Virgo cluster galaxies

If gas and dust are well mixed in a galaxy, the dust mass should be proportional to the sum of the masses of atomic and molecular gas. This assumption has been used to estimate the mean conversion ratio between the flux in the CO J = 1-0 line and the molecular gas mass of a galaxy using a set of observations of the 100 microns continuum flux density, the H I 21 cm line flux and the CO line flux for a sample of spiral galaxies in the Virgo cluster; these galaxies have a wide variation in the ratio of CO to H I line flux. The result, N(H2) = 6.3 + or - 3.5 x 10 to the 20th mol/sq cm/(K x km/s), is in agreement with values inferred from observations of the molecular interstellar medium in the Galaxy.

Knapp, G. R.↗
DOE OSTI2022

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

In this research, density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The DMC value of the binding energy is about 16% smaller in magnitude than the Perdew–Burke–Ernzerhof (PBE) result. The inclusion of exact exchange through the use of the Heyd–Scuseria–Ernzerhof functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Cold atomic hydrogen in the inner galaxy

The VLA is used to measure 21 cm absorption in directions with the absolute value of b less than 1 deg., the absolute value of 1 less than 25 deg. to probe the cool atomic gas in the inner galaxy. Abundant H I absorption is detected; typical lines are deep and narrow, sometimes blending in velocity with adjacent features. Unlike 21 cm emission not all allowed velocities are covered: large portions of the l-v diagram are optically thin. Although not similar to H I emission, the absorption shows a striking correspondence with CO emission in the inner galaxy: essentially every strong feature detected in one survey is seen in the other. The provisional conclusion is that in the inner galaxy most cool atomic gas is associated with molecular cloud complexes. There are few or no cold atomic clouds devoid of molecules in the inner galaxy, although these are common in the outer galaxy.

Dickey, J. M.↗
NASA NTRS1974

Absorption of infrared radiation by electrons in the field of a neutral hydrogen atom

An analytical expression for the absorption coefficient is developed from a relationship between the cross-section for inverse bremsstrahlung absorption and the cross-section for electron-atom momentum transfer; it is accurate for those photon frequencies v and temperatures such that hv/kT is small. The determination of the absorption of infrared radiation by free-free transitions of the negative hydrogen ion has been extended to higher temperatures. A simple analytical expression for the absorption coefficient has been derived.

Stallcop, J. R.↗