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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Torsionally excited methanol in hot molecular cloud cores

Torsionally excited methanol lines were detected in the direction of four galactic molecular cloud regions by means of scans in the 20-24 GHz interval with the Effelsberg 100 m radiotelescope. Transitions in both the first torsionally excited state, with excitation energies of about 450 K, and the ground state were seen in the direction of the hot, molecular cloud cores of the Orion-KL region, W3(OH), NGC 7538 and W51. The emission in Orion originated from a hot region in the southern ridge cloud 4 arcsec from the hot core. The greatest deviations from LTE occurred when a strong compact continuum source was present.

Menten, K. M.↗
NASA NTRS2000

An Analysis of the Torsion-Rotation-Vibration Rotational Spectrum of the Lowest In-Plane Bend and First Excited Torsional State of the C(3V) Internal Rotor C2H5CN

C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.

Pearson, J. C.↗
NASA NTRS1995

Study of the rotational-level and temperature dependence of the quenching rate of OH fluorescence due to collisions with water molecules

The importance of the OH radical as an intermediate in many combustion reactions and in atmospheric photochemistry has led many researchers to use it as a diagnostic tool in these processes. The amount of data that has been acquired over the years for this radical is quite considerable. However, the quenching rate of OH with water molecules as a function of temperature and the rotational level of the excited state is not very well understood. The motivation of the studies undertaken is to bridge the gap between the low temperature measurements and the high temperature ones reported in the literature. The technique generally employed in these diagnostics is laser-induced fluorescence (LIF), through which rotational state selective excitation of the radical is possible. Furthermore, in a combustion medium, water is produced in abundance so that knowledge of the quenching rate of OH due to water molecules plays a crucial role in interpreting the data. In general, the precursor to an understanding of the collisional quenching rates of OH involves a characterization of the mode in which the radical is produced; the resulting rotational and translational distribution, followed by a measurement of the OH temperature; and ultimately obtaining the rate constants from the pressure dependence of the fluorescence signal. The experimental implementation of these measurements therefore involved, as a first step, the production of the OH radicals in a microwave discharge cell using water vapor as the source, wherein a hydrogen atom is abstracted from H2O. The second step involved the absorption of photons from the frequency-doubled output of a pulsed amplified, single-frequency cw ring dye laser. By tuning the laser to the peak of the transition and observing the fluorescence decay after the laser pulse, the lifetime of the OH in a particular rotational electronic state was determined (tau = 1.4 microseconds for Q(sub 1)(3)). Knowledge of this parameter led to a determination of the quenching rate. By varying the water vapor pressure in the cell and measuring the lifetime as a function of pressure a linear plot of the quenching rate as a function of pressure was obtained. Using this plot, the quenching cross section was deduced. It has therefore been possible to measure the local translational temperature and the quenching cross section with one laser system.

Koker, Edmond B.↗
NASA NTRS1985

Spectroscopic observations of selected stellar systems

Spectra of very luminous, high temperature stars, the o-type stars with the largest masses among stars, and the Wolf-Rayet (W-R) stars are studied. These stars are characterized by strong stellar winds which produce signiicant mass loss. The nature and evolution of these winds are studied to learn the densities, velocity structue, ionization balance, and composition. The IUE satellite provides the best way to study these phenomena because many of the most important ground state and excited state lines of common highly ionized species are found in the spectral range.

Conti, P. S.↗
NASA NTRS1985

Polycyclic aromatic hydrocarbons and the unidentified infrared emission bands - Auto exhaust along the Milky Way

The unidentified infrared emission features (UIR bands) are attributed to a collection of partially hydrogenated, positively charged polycyclic aromatic hydrocarbons (PAHs). This assignment is based on a spectroscopic analysis of the UIR bands. Comparison of the observed interstellar 6.2 and 7.7-micron bands with the laboratory measured Raman spectrum of a collection of carbon-based particulates (auto exhaust) shows a very good agreement, supporting this identification. The infrared emission is due to relaxation from highly vibrationally and electronically excited states. The excitation is probably caused by UV photon absorption. The infrared fluorescence of one particular, highly vibrationally excited PAH (chrysene) is modeled. In this analysis the species is treated as a molecule rather than bulk material and the non-thermodynamic equilibrium nature of the emission is fully taken into account. From a comparison of the observed ratio of the 3.3 to 11.3-micron UIR bands with the model calculations, the average number of carbon atoms per molecule is estimated to be about 20. The abundance of interstellar PAHs is calculated to be about 2 x 10 to the -7th with respect to hydrogen.

Allamandola, L. J.↗
NASA NTRS1989

The recombination epoch revisited

Previous studies of cosmological recombination have shown that this process produces as a by-product a highly superthermal population of Ly-alpha photons which retard completion of recombination. Cosmological redshifting was thought to determine the frequency distribution of the photons, while two-photon decay of hydrogen's 2s state was thought to control their numbers. It is shown here that frequency diffusion due to photon scattering dominate the cosmological redshift in the frequency range near line center which fixes the ratio of ground state to excited state population, while incoherent scattering into the far-red damping wing effectively destroys Ly-alpha photons as a rate which is competitive with two-photon decay. The former effect tends to hold back recombination, while the latter tends to accelerate it; the net results depends on cosmological parameters, particularly the combination Omega(b) h/sq rt (2q0), where Omega(b) is the fraction of the critical density provided by baryons.

Krolik, Julian H.↗
NASA NTRS1997

The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2

Lester and coworkers have experimentally characterized complexes of OH in the X and A states with H2 and N2. Recently, we have carried out ab initio calculations of relevant portions of the ground state and excited state potential energy surfaces for these systems, including the conical intersection regions, which are responsible for electronic quenching of the A state of OH by H2 and N2. Both of these systems have weakly bound complexes in the X state and strongly bound complexes in the A state. The OH-H2 complex is T-shaped, while the OH-N2 complex is collinear. In both cases the H end of OH is oriented toward the H2 or N2 molecule, respectively. Rotation of the OH about its center of mass involves only a small barrier and rotation by 1800 so that the 0 end of OH is oriented toward the H2 or N2 molecule leads to conical intersections with the ground state surface. Since there is about 95 kcal/mol of available energy after crossing to the ground state surface, chemical reactions on the ground state surface are possible, in addition to electronic quenching. In the case of OH-H2, the conical intersection is much lower in energy than the OH (A state) + H2 asymptotic energy and the A state complex can be characterized as a hanging well on the upper cone of the conical intersection. Passage through the conical intersection places the system on the ground state potential energy surface with the possibility of going to OH (X state) + H2 (i.e. electronic quenching) or to H2O + H (reaction). For OH-N2, the A state complex is also a hanging well on the upper cone of the conical intersection, but the conical intersection is only slightly below the OH (A state) + H2 asymptotic energy. Passage through the conical intersection can lead to OH (X state) + N2 (i.e. electronic quenching), but so far reactive pathways have not been found.

Walch, Stephen P.↗
NASA NTRS1999

Optical model methods of predicting nuclide production cross sections from heavy ion fragmentation

Quantum mechanical optical potential methods for calculating inclusive isotope and element production cross sections from the fragmenting of heavy nuclei by intermediate- and high-energy protons and heavy ions are presented based upon a modified abrasion-ablation-FSI (frictional spectator interaction) collision model. The abrasion stage is treated as a quantum mechanical knockout process that leaves the residual prefragment in an excited state. Prefragment excitation energies are estimated using a combined liquid drop and FSI method. In ablation the prefragment deexcites by particle and photon emission to produce the final fragment. Contributions from electromagnetic dissociation to single nucleon removal cross sections are incorporated using a Weiszacker-Williams theory that includes electric dipole and electric quadrupole interactions. Estimates of elemental and isotopic production cross sections are in good agreement with published cross section measurements for a variety of projectile-target-beam energy combinations.

NASA Discipline Radiation Health↗
NASA NTRS2002

Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base Adenine

Geometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.

Chaban, Galina M.↗
NASA NTRS2020

Propionitrile in the Two Lowest Excited Vibrational States in the Laboratory and on Titan

The rotational spectrum of propionitrile (ethyl cyanide, C2H5CN) in the two lowest excited vibrational states, ν(sub 13) = 1 and ν(sub 21) = 1, was studied in detail. The compiled experimental data set consisted of published line lists, lines measured from published spectra up to 645 GHz, and new measurements at frequencies from 8 to 331 GHz. The two states are subject to considerable mutual interaction but application of a- and b-axis Coriolis coupling model to the measured A-symmetry internal rotation substate transitions was found to be successful. A total of over 1900 transitions were fitted for J values up to 76 and Ka up to 24, resulting in determined vibrational separation between the two states ΔE = 6:2070246(14) cm(exp -1), and Coriolis coefficients |ζ(sup a)(sub 13,21)| = 0.378, |ζ(sup b) (sub 13,21)| = 0.127, in good agreement with quantum chemistry calculations. The new line catalog was used to model ALMA spectra of Titan’s atmosphere from 2016, fitting many weak lines not previously modeled. By including the vibrationally excited lines of C2H5CN and a new partition function, we derive a disk-averaged volume mixing ratio estimate in 2016 of 7.8 ± 0.2 ppb assumed constant above 300 km.

Analysis of rotational spectrum↗
NASA NTRS1986

Nonradiative relaxation in tunable solid state laser crystals

The characteristics of nonradiative transitions between the 4T2 and 2E excited states of trivalent-chromium-ion-activated ruby (containing 0.04 percent Cr2O3 by weight) and alexandrite (containing 0.4 at. percent chromium ion) laser crystals were studied using the technique described by Gayen et al. (1985). In this technique, a 527-nm pulse excites the 4T2 band of the Cr(3+), and the subsequent population kinetics among excited states is monitored by an IR picosecond probe pulse as a function of pump-probe delay. In ruby, a resolution-limited sharp rise in the excited state population was followed by a long-lifetime decay, leading to an upper limit of 7 ps for the 4T2-state nonradiative lifetime. In alexandrite, a longer rise time was followed by a multicomponent decay. A theoretical model is proposed for explaining the induced absorption and the transition dynamics observed in these crystals.

Gayen, S. K.↗
NASA NTRS1995

Ozone absorption spectroscopy in search of low-lying electronic states

A spectrometer capable of detecting ozone absorption features 9 orders of magnitude weaker than the Hartley band has been employed to investigate the molecule's near-infrared absorption spectrum. At this sensitivity a wealth of information on the low-lying electronically excited states often believed to play a role in atmospheric chemistry is available in the form of vibrational and rotational structure. We have analyzed these spectra using a combination of digital filtering and isotope substitution and find evidence for three electronically excited states below 1.5 eV. The lowest of these states is metastable, bound by approximately 0.1 eV and probably the (3)A2 rather than the (3)B2 state. Its adiabatic electronic energy is 1.24 +/- 0.01 eV, slightly above the dissociation energy of the ground state. Two higher states, at 1.29 +/- 0.03 and 1.48 +/- 0.03 eV are identified as the (3)B2 and the (3)B1, respectively. Combined with other recent theoretical and experimental data on the low-lying electronic states of ozone, these results imply that these are, in fact, the lowest three excited states; that is, there are no electronically excited states of ozone lying below the energy of O(3P) + O2((3)Sigma(-), v = 0). Some of the implications for atmospheric chemistry are considered.

Anderson, S. M.↗
NASA NTRS1995

Actively Pumped Optical Filters at 532 nm

The operation of two narrow-band optical filters at 532.33 nm is presented. Both of these filters operate on the 4P(sub 1/2) to 8S(sub 1/2) excited-state transition in potassium vapor. One of the filters is based on excited-state Faraday effect, and requires the application of an external axial magnetic field. The peak transmission of this filter is approximately 3.5% with a linewidth of less than 10 GHz. The second filter does not require a magnetic field for its operation, but readily attains peak transmissions of 25-30%. The 4P(sub 1/2) state is excited by a 769.9 nm light pulse which is linearly polarized for the first scheme and circularly polarized for the second.

Billmers, Richard I.↗
NASA NTRS1989

Electronic spectra and photophysics of platinum(II) complexes with alpha-diimine ligands - Solid-state effects. I - Monomers and ligand pi dimers

Two types of emission behavior for Pt(II) complexes containing alpha-diimine ligands have been observed in dilute solution. If the complex also has weak field ligands such as chloride, ligand field (d-d) excited states become the lowest energy excited states. If only strong field ligands are present, a diimine 3(pi-pi/asterisk/) state becomes the lowest. In none of the cases studied did metal-to-ligand charge transfer excited state lie lowest.

Miskowski, Vincent M.↗