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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Relativistic collapse of the classical triple bond in the CBi − molecular ion

The conventional framework for chemical bonding between main-group elements involves separate σ and π orbitals to describe multiple bonds. However, relativistic effects mix these orbitals in molecules containing heavy elements through spin–orbit coupling, leaving the total angular-momentum projection (ω) as the only good quantum number. Direct experimental evidence that relativistic effects change the σ-π bonding framework has remained elusive. Here, we probe the carbon-bismuth triple bond in the CBi − anion using high-resolution cryogenic photoelectron spectroscopy, coupled with relativistic four-component Dirac-Coulomb coupled-cluster calculations. Furthermore, even though the CBi − anion is isovalent to the well-known CN − species, we demonstrate that the traditional σ + 2π triple-bond picture collapses into a pure π-like |ω| = 3/2 and two |ω| = 1/2 Kramers pairs containing substantial σ/π mixing.

Kahraman, Deniz [Brown University, Providence, RI ↗
NASA NTRS1983

Energetic atomic and molecular ions in Saturn's magnetosphere

Voyager 1 and 2 sensor data are analyzed in order to derive the composition, energy spectra, and spatial distribution of energetic ions in the Saturn magnetosphere. In order of abundance, the major species are H, H2(+), He, H3(+), C, and O. The fluxes of all species decreased inside the orbit of Dione, and nearly vanished in the 'slot' region within the orbit of Tethys. Both satellite absorption and precipitation due to pitch angle scattering may be important loss processes in that region. In the outer magnetosphere, photodissociation rapidly destroys a large fraction of the H2(+) ions, but dissociation by impact with neutral H atoms is faster for H2(+) ions in the lowest vibrational state. The ground state lifetime of about 23 days places a limit of about 10-100 days on the mean overall residence time for energetic ions in Saturn's magnetosphere.

Hamilton, D. C.↗
NASA NTRS1986

HCNH(+) - A new interstellar molecular ion

The first interstellar detection of HCNH(+) is reported. The J = 1-0, 2-1, and 3-2 rotational transitions of this molecule at 74, 148, and 222 GHz have been observed toward Sgr B2. Using a large velocity gradient model calculation, the column density of HCNH(+) is found to be about 4 x 10 to the 14th/sq cm, about one order of magnitude less than that estimated for HCO(+) and HCN in this source. Such a column density implies a fractional abundance of at least one to several orders of magnitude larger than predicted by numerous ion-molecule models. Coupled with a relatively low abundance of HCN and a small HNC/HCN ratio, this suggests that HCNH(+) is not channeled into HCN or HNC as rapidly as thought.

Ziurys, L. M.↗
NASA NTRS1987

Photochemistry and molecular ions in carbon-rich circumstellar envelopes

An earlier theory of ionization of C-rich circumstellar envelopes based on the photochemical model is extended to include the temperature dependence of ion-molecule reactions with polar molecules, particularly HCN, and line self-shielding of CO dissociating radiation. The results are applied to the abundances of HCO(+) and HNC in C-rich circumstellar envelopes. With standard parameters for IRC + 10216, the model is found to be consistent with the new upper limit to the antenna temperature of the J = 1-0 line of HCO(+) obtained with the IRAM 30-m telescope. The photochemical model provides a natural explanation of the relatively large ratio of HCN to HNC observed for C-rich circumstellar envelopes, and good agreement is obtained for the H(C-13)N/HNC antenna temperature ratio measured for IRC + 10216.

Glassgold, A. E.↗
NASA NTRS1987

Photochemistry and molecular ions in oxygen-rich circumstellar envelopes

A theory for the ionization of the circumstellar envelopes around O-rich red giants is developed from the photochemical model. The main source of ionization is photoionization of H2O, OH, and C by the interstellar UV radiation field, supplemented by cosmic-ray ionization of hydrogen. Significant amounts of H3O(+) and HCO(+) are produced, with peak abundances of about 10 to the -7th at intermediate distances from the star. Although H3O(+) may be difficult to detect with current instrumentation, HCO(+) is probably detectable in nearby O-rich envelopes with large millimeter-wave telescopes.

Mamon, G. A.↗
NASA NTRS1999

Static Properties and Stark Effect of the Ground State of the HD Molecular Ion

We have calculated static properties of the ground state of the HD(+) ion and its lowest-lying P-state without making use of the Born-Oppenheimer approximation, as was done in the case of H2(+) and D2(+) [Phys. Rev. A 58, 2787 (1998)]. The ion is treated as a three-body system whose ground state is spherically symmetric. The wavefunction is of generalized Hylleraas type, but it is necessary to include high powers of the internuclear distance to localize the nuclear motion. We obtain good values of the energies of the ground S-state and lowest P-state and compare them with earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability was then calculated using second-order perturbation theory with intermediate P pseudostates. Since the nuclei in HD(+) are not of equal mass there is dipole coupling between the lowest two rotational states, which are almost degenerate. This situation is carefully analyzed, and the Stark shift is calculated variationally as a function of the applied electric field.

Bhatia, A. K.↗
NASA NTRS1991

The use of transition heights for the representation of ion composition

Several characteristic transition heights can be found in ionospheric ion-composition profiles. These are the boundaries between the regions dominated by light ions, atomic oxygen ions, molecular ions, and cluster ions, respectively. Ion-composition modeling can benefit from the use of these transition heights. Special emphasis is given to the 'upper' transition height H sub T (light ions to atomic oxygen) and to the 'lower' transition height h sub t (atomic oxygen to molecular ions). Transition-height models deduced from rocket and satellite measurements are compared with the heights predicted by the International Reference Ionosphere. Considerable discrepancies are found between the different models as well as between the models and independent measurements.

Bilitza, Dieter↗
DOE OSTI2022

Microcavity-Modified Emission from Rare-Earth Ion-Based Molecular Complexes

Despite the remarkable optical properties of rare-earth ion materials, their applications as light sources and in quantum technologies are often hindered by their long lifetimes and weak emission. Leveraging the natural compatibility of rare-earth ion molecular complexes with photonic structures, here we modify their photoluminescence properties by coupling them to a flexible open Fabry-Perot cavity. The full in situ tunability of the Fabry-Perot cavity allows fine control over its cavity modes and the achievement of resonant coupling between the rare-earth ion emission and the cavity modes. This configuration allows us to achieve a maximum photoluminescence enhancement factor of 30 and accelerate the decay rate up to two orders of magnitude. Our pump-power-dependent spectroscopic studies of the emitter-cavity system suggest that the cavity-modified emission is primarily caused by amplified spontaneous emission. These results suggest that integrating rare-earth ion molecular complexes with photonic structures could be a viable approach for the effective tuning of their optical properties. This natural compatibility, together with their versatile molecular structures and the resultant electronic states, renders rare-earth ion molecular complexes a potential alternative material platform for lighting and quantum applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

A model for nitrogen chemisorption in ion thrusters

A theoretical model describing the formation of nitrogen species subject to chemisorption on ion thruster discharge chamber surfaces is presented. Molecules, atoms, atomic ions and molecular ions are identified as the important species in the analysis. Current densities of the atomic and molecular ions predicted by the model are compared to current densities measured in the beam of a SERT II thruster. The predicted and measured values of these two current densities are shown to agree within about + or - 100%. The mechanisms involved in the erosion of a surface subjected to simultaneous nitrogen chemisorption and sputter erosion by high energy ions are also discussed.

Wilbur, P. J.↗
NASA NTRS1971

Thermodynamic properties and theoretical rocket performance of hydrogen to 100,000 K and 1.01325 x 10 to the 8th power N/sq m

The composition and thermodynamic properties were calculated for 100 to 110,000 K and 1.01325 x 10 to the 2nd power to 1.01325 x 10 to the 8th power N/sq m for chemical equilibrium in the Debye-Huckel and ideal-gas approximations. Quantities obtained were the concentrations of hydrogen atoms, protons, free electrons, hydrogen molecules, negative hydrogen ions, hydrogen diatomic molecular ions, and hydrogen triatomic molecular ions, and the enthalpy, entropy, average molecular weight, specific heat at constant pressure, density, and isentropic exponent. Electronically excited states of H and H2 were included. Choked, isentropic, one-dimensional nozzle flow with shifting chemical equilibrium was calculated to the Debye-Huckel and ideal-gas approximations for stagnation temperatures from 2500 to 100,000 K. The mass flow per unit throat area and the sonic flow factor were obtained. The pressure ratio, temperature, velocity, and ideal and vacuum specific impulses at the throat and for pressure ratios as low as 0.000001 downstream were found. For high temperatures at pressures approaching 1.01325 x 10 to the 8th power N/sq m, the ideal-gas approximation was found to be inadequate for calculations of composition, precise thermodynamic properties, and precise nozzle flow. The greatest discrepancy in nozzle flow occurred in the exit temperature, which was as much as 21 percent higher when the Debye-Huckel approximation was used.

Patch, R. W.↗
NASA NTRS1993

Dissociative recombination in planetary ionospheres

Ionization in planetary atmospheres can be produced by solar photoionization, photoelectron impact ionization, and, in auroral regions, by impact of precipitating particles. This ionization is lost mainly in dissociative recombination (DR) of molecular ions. Although atomic ions cannot undergo DR, they can be transformed locally through ion-molecule reactions into molecular ions, or they may be transported vertically or horizontally to regions of the atmosphere where such transformations are possible. Because DR reactions tend to be very exothermic, they can be an important source of kinetically or internally excited fragments. In interplanetary thermospheres, the neutral densities decrease exponentially with altitude. Below the homopause (or turbopause), the atmosphere is assumed to be throughly mixed by convection and/or turbulence. Above the homopause, diffusion is the major transport mechanism, and each species is distributed according to its mass, with the logarithmic derivative of the density with repect to altitude given approximately by -1/H, where H = kT/mg is the scale height. In this expression, T is the neutral temperature, g is the local acceleratiion of gravity, and m is the mass of the species. Thus lighter species become relatively more abundant, and heavier species less abundant, as the altitude increases. This variation of the neutral composition can lead to changes in the ion composition; furthermore, as the neutral densities decrease, dissociative recombination becomes more important relative to ion-neutral reactions as a loss mechanism for molecular ions.

Fox, J. L.↗
NASA NTRS1997

Analysis of Flow From Arc-Jet Spectra

Materials testing is carried out at the JSC Atmospheric Reentry Materials and Structures Facility. A flow diagnostics program is under development to characterize the energy distribution in arc-jet flows used to simulate atmospheric entry. Heat transfer to materials depends on flow properties which includes the composition of and energy distribution among the atoms, ions, molecules, and molecular ions which make up the flow. This project involves analysis of shock layer characteristics from the radiation emitted and experimentally collected from near the front of the shock to near the surface of the material. The analysis has yielded information on relative populations of neutral molecules and molecular ions within the layer. In determining non-equilibrium temperatures within the layer, some insight into the spectral constants used to compute radiative emission has been gained.

Blackwell, H. E.↗