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Results for “MOLECULAR ION”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Capturing the generation and structural transformations of molecular ions

Molecular ions are ubiquitous and play pivotal roles in many reactions, particularly in the context of atmospheric and interstellar chemistry. However, their structures and conformational transitions, particularly in the gas phase, are less explored than those of neutral molecules owing to experimental difficulties. A case in point is the halonium ions, whose highly reactive nature and ring strain make them short-lived intermediates that are readily attacked even by weak nucleophiles and thus challenging to isolate or capture before they undergo further reaction. Here we show that mega-electronvolt ultrafast electron diffraction (MeV-UED), used in conjunction with resonance-enhanced multiphoton ionization, can monitor the formation of 1,3-dibromopropane (DBP) cations and their subsequent structural dynamics forming a halonium ion. We find that the DBP + cation remains for a substantial duration of 3.6 ps in aptly named ‘dark states’ that are structurally indistinguishable from the DBP electronic ground state. The structural data, supported by surface-hopping simulations and ab initio calculations, reveal that the cation subsequently decays to iso-DBP + , an unusual intermediate with a four-membered ring containing a loosely bound bromine atom, and eventually loses the bromine atom and forms a bromonium ion with a three-membered-ring structure. We anticipate that the approach used here can also be applied to examine the structural dynamics of other molecular ions and thereby deepen our understanding of ion chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dipole-Phonon Quantum Logic with Trapped Polar Molecular Ions

The interaction between the electric dipole moment of a trapped molecular ion and the phonon modes of the confined Coulomb crystal couples the orientation of the molecule to its motion. We consider the practical feasibility of harnessing this interaction to initialize, process, and read out quantum information encoded in molecular ion qubits without ever optically illuminating the molecules. We present two schemes wherein a molecular ion can be entangled with a cotrapped atomic ion qubit, providing, among other things, a means for molecular state preparation and measurement. Here, we also show that virtual phonon exchange can significantly boost the range of the intermolecular dipole-dipole interaction, allowing strong coupling between widely separated molecular ion qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Evidence for ion transport and molecular ion dominance in the Venus ionotail

We present analyses from the five Pioneer Venus Orbiter plasma experiments and the plasma wave experiment when a patch of plasma with enhanced densities was encountered in the near-Venus ionotail during atmospheric entry at an altitude of approximately 1100 km in the nightside ionosphere. Our analyses of the thermal and superthermal ion measurements in this plasma feature provides the first evidence that at times molecular ions in the 28-32 amu mass range are dominant over atomic mass species thus yielding evidence for a transport mechanism that reaches into the lower ionosphere. Analysis of plasma analyzer (OPA) observations at this time indicates the presence of ions measured in the rest frame of the spacecraft at approximately 27 and 37 volt energy per unit charge steps. In the rest frame of the planet these superthermal ions are flowing from the dawn direction at speeds (assuming they are O2(+)) of approximately 8 km/s and with a flow component downward (perpendicular to the ecliptic plane) at speeds of approximately 2 km/s. OPA analyses also determine the ion number flux, energy, flow angles, and angular distributions. Plasma wave bursts appear to indicate that plasma density decreases within and on the equatorward edge of the patch of enhanced plasma densities are associated with ion acoustic waves and relative ion streaming.

Intriligator, D. S.↗
DOE OSTI2020

In search of molecular ions for optical cycling: a difficult road

Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show that finding a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF + , SiO + , PN + , SiBr + , and BO + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Molecular orbital predictions of the vibrational frequencies of some molecular ions

The initial detections of IR vibration-rotation bands in polyatomic molecular ions by recent spectroscopic advances were guided by ab initio prediction of vibrational frequencies. The present calculations predict the vibrational frequencies of additional ions which are candidates for laboratory analysis. Neutral molecule vibrational frequencies were computed at three levels of theory and then compared with experimental data; the effect of scaling was also investigated, in order to determine how accurately vibrational frequencies could be predicted. For 92 percent of the frequencies examined, the relatively simple HF/6-31G theory's vibrational frequencies were within 100/cm of experimental values, with a mean absolute error of 49/cm. On this basis, the frequencies of 30 molecular ions (many possessing astrophysical significance) were computed.

Defrees, D. J.↗
NASA NTRS1985

Observations of molecular ions in the earth's magnetosphere

The retarding ion mass spectrometer on Dynamics Explorer 1 operating over the polar cap during a large magnetic storm has measured fluxes of up to 10 to the 6th ions/sq cm s of the molecular ions N2(+), NO(+), and O2(+). These ions were measured beginning low in the satellite orbit (1.1 earth radii) and extending to about 3 earth radii geocentric altitude. Near perigee, the ions have a rammed distribution indicating a cold Maxwellian plasma (1000-2000 K). The molecular ions gradually shift to a field-aligned distribution at the higher alitudes. An upward flow of 5-10 km/s is found in these field-aligned measurements. The density of the molecular ions is on the order of 2/cu cm at all altitudes, and the energy of the ions generally increases as the satellite moves sunward across the southern polar cap. Kinetic energies of at least 20 eV were found at 2.5 earth-radii geocentric distance.

Craven, P. D.↗
NASA NTRS1991

Double-modulation spectroscopy of molecular ions - Eliminating the background in velocity-modulation spectroscopy

Velocity-modulation spectroscopy is an established technique for performing laser absorption spectroscopy of molecular ions in a discharge. However, such experiments are often plagued by a coherent background signal arising from emission from the discharge or from electronic pickup. Fluctuations in the background can obscure the desired signal. A simple technique using amplitude modulation of the laser and two lock-in amplifiers in series to detect the signal is demonstrated. The background and background fluctuations are thereby eliminated, facilitating the detection of molecular ions.

Lan, Guang↗
NASA NTRS1972

Molecular ions in the F2 layer.

Data on ion concentrations at heights of 400-500 km, obtained by the OGO VI satellite, suggest that the O(+) and molecular ion concentrations are sometimes anticorrelated. To assist in explaining this phenomenon, a table of the chemical reactions most likely to control the molecular ion concentrations is drawn up, and its validity tested with the aid of data from rocket-borne mass spectrometers at heights of 220-400 km. The anticorrelation of O(+) and NO(+) ions by day is thought to be due to the importance of a reaction between N2(+) ions and O atoms; the main source of N2(+) above 300 km is probably charge-exchange between N2 and O(+), the latter being produced by photoionization. However, at night another source of NO(+) ions is required, which may be N(+) ions that are either stored in the magnetosphere or are produced from He(+) and N2.

Rishbeth, H.↗
NASA NTRS1986

Molecular ions in the circumstellar envelope of IRC + 10216

Assuming a steady and spherically symmetric mass loss, the spatial distribution of the ionization in a C-rich circumstellar envelope (CSE) is calculated, and it is shown that molecular ions dominate the ionization and chemistry of a large part of the CSE. Cosmic ray ionization of molecular hydrogen yields H3(+), and the photoionization of acetylene and neutral carbon yields C2H2(+) and C(+). In the system, the primary ions generate a series of heavier molecular ions by reactions with neutral molecules before being destroyed by dissociative recombination. The most promising candidate for mm-wavelength detection is found to be HCO(+), and IRC + 10216 antenna temperatures are calculated for different telescope sizes. Photoproduced C2H2(+), the most abundant intermediate distance CSE ion, may be responsible for the synthesis of various heavy hydrocarbon molecules at levels observed in IRC + 10216.

Glassgold, A. E.↗
NASA NTRS1974

Rotationsal and vibrational spectra of molecular ions: Feasibility of laboratory and astrophysical observation

The rotational spectra of a number of small molecular ions should be detectable in the microwave or millimeter wave regions in laboratory experiments using currently available techniques. The dipole moments and absorption coefficients of polar diatomics CO(+) and NO(+) as well as asymmetric isotopically enriched species, like O-18O-16(+), NE-20NE-22(+), and OC-18 O-16(+) are calculated to be sufficiently large to allow observation of their spectra. In addition to the detailed molecular structure information which such spectral data would provide, precise knowledge of the transition frequencies would render likely the detection of certain of these ions in the interstellar sources or in planetary atmospheres. All of these ions also possess vibrational spectra which should be detectable in the infrared region in laboratory or astrophysical sources.

Woods, R. C.↗
DOE OSTI2024

Electroweak Nuclear Properties from Single Molecular Ions in a Penning Trap

Here, we present a novel technique to probe electroweak nuclear properties by measuring parity violation (PV) in single molecular ions in a Penning trap. The trap’s strong magnetic field Zeeman shifts opposite-parity rotational and hyperfine molecular states into near degeneracy. The weak interaction-induced mixing between these degenerate states can be larger than in atoms by more than 12 orders of magnitude, thereby vastly amplifying PV effects. The single molecule sensitivity would be suitable for applications to nuclei across the nuclear chart, including rare and unstable nuclei.

electronic structure of atoms & molecules↗
NASA NTRS1990

Dissociative recombination of molecular ions with electrons

An overview is presented for the present state of the art of laboratory measurements of the dissociative recombination of molecular ions with electrons. Most work has focussed on obtaining rates and their temperature dependence, as these are of primary interest for model calculations of ionospheres. A comparison of data obtained using the microwave afterglow method, the flowing afterglow technique, and the merged beam technique shows that generally the agreement is quite good, but there are some serious discrepancies, especially in the case of H(3+) recombination, that need to be resolved. Results of some earlier experimental work need to be reexamined in the light of more recent developments. Such cases are pointed out and a compilation of rate coefficients that have withstood scrutiny is presented. Recent advances in experimental methods, such as the use of laser-in-duced fluorescence, make it possible to identify some neutral products of dissociative recombination. What has been done so far and what results one might expect from future work are briefly reviewed.

Johnsen, Rainer↗
NASA NTRS2001

Polarizabilities and Other Properties of the td Muons Molecular Ion

Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best 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 of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

Bhatia, A. K.↗