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Results for “MOLECULAR IONS”

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 OSTI2016

Molecular ion sources for low energy semiconductor ion implantation (invited)

Smaller semiconductors require shallow, low energy ion implantation, resulting space charge effects, which reduced beam currents and production rates. To increase production rates, molecular ions are used. Boron and phosphorous (or arsenic) implantation is needed for P-type and N-type semiconductors, respectively. Carborane, which is the most stable molecular boron ion leaves unacceptable carbon residue on extraction grids. A self-cleaning carborane acid compound (C{sub 4}H{sub 12}B{sub 10}O{sub 4}) was synthesized and utilized in the ITEP Bernas ion source resulting in large carborane ion output, without carbon residue. Pure gaseous processes are desired to enable rapid switch among ion species. Molecular phosphorous was generated by introducing phosphine in dissociators via 4PH{sub 3} = P{sub 4} + 6H{sub 2}; generated molecular phosphorous in a pure gaseous process was then injected into the HCEI Calutron-Bernas ion source, from which P{sub 4}{sup +} ion beams were extracted. Results from devices and some additional concepts are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
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 OSTI2011

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold lithium or rubidium atom and a strontium ion are discussed, as well as the formation of stable molecular ions.

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↗
DOE OSTI2015

Laser-cooled atomic ions as probes of molecular ions

Trapped laser-cooled atomic ions are a new tool for understanding cold molecular ions. The atomic ions not only sympathetically cool the molecular ions to millikelvin temperatures, but the bright atomic ion fluorescence can also serve as a detector of both molecular reactions and molecular spectra. We are working towards the detection of single molecular ion spectra by sympathetic heating spectroscopy. Sympathetic heating spectroscopy uses the coupled motion of two trapped ions to measure the spectra of one ion by observing changes in the fluorescence of the other ion. Sympathetic heating spectroscopy is a generalization of quantum logic spectroscopy, but does not require ions in the motional ground state or coherent control of the ion internal states. We have recently demonstrated this technique using two isotopes of Ca{sup +} [Phys. Rev. A, 81, 043428 (2010)]. Limits of the method and potential applications for molecular spectroscopy are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
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 OSTI2011

Production of molecular ion beams using an electron cyclotron resonance ion source

An all-permanent magnet electron cyclotron resonance (ECR) ion source is tuned to create a variety of intense molecular ion beams for basic energy research. Based on simultaneous injection of several gases with spectroscopic high purity or enriched isotope content (e.g., H2, D2, N2, O2, or CO) and lower power microwave heating, the ECR ion source produces diatomic molecular ion beams of H2+, D2+, HD+, HO+, DO+, NH+, ND+, and more complex polyatomic molecular ions such as H3+, D3+, HD2+, H2O+, D2O+, H3O+, D3O+, and NHn+, NDn+ with n=2,3,4 and possibly higher. Molecular ion beams have been produced with very high current intensities compared to other molecular beam sources. The recorded molecular ion beam spectra are discussed.

Draganić, I. N.↗
DOE OSTI2011

Ultra-sensitive high-precision spectroscopy of a fast molecular ion beam

Direct spectroscopy of a fast molecular ion beam offers many advantages over competing techniques, including the generality of the approach to any molecular ion, the complete elimination of spectral confusion due to neutral molecules, and the mass identification of individual spectral lines. The major challenge is the intrinsic weakness of absorption or dispersion signals resulting from the relatively low number density of ions in the beam. Direct spectroscopy of an ion beam was pioneered by Saykally and co-workers in the late 1980s, but has not been attempted since that time. Here, we present the design and construction of an ion beam spectrometer with several improvements over the Saykally design. The ion beam and its characterization have been improved by adopting recent advances in electrostatic optics, along with a time-of-flight mass spectrometer that can be used simultaneously with optical spectroscopy. As a proof of concept, a noise-immune cavity-enhanced optical heterodyne molecular spectroscopy (NICE-OHMS) setup with a noise equivalent absorption of {approx}2 x 10{sup -11} cm{sup -1} Hz{sup -1/2} has been used to observe several transitions of the Meinel 1-0 band of N{sub 2}{sup +} with linewidths of {approx}120 MHz. An optical frequency comb has been used for absolute frequency calibration of transition frequencies to within {approx}8 MHz. This work represents the first direct spectroscopy of an electronic transition in an ion beam, and also represents a major step toward the development of routine infrared spectroscopy of rotationally cooled molecular ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Molecular-ion trap-depletion spectroscopy of BaCl{sup +}

We demonstrate a simple technique for molecular-ion spectroscopy. BaCl{sup +} molecular ions are trapped in a linear Paul trap in the presence of a room-temperature He buffer gas and photodissociated by driving an electronic transition from the ground X {sup 1}{Sigma}{sup +} state to the repulsive wall of the A {sup 1}{Pi} state. The photodissociation spectrum is recorded by monitoring the induced trap loss of BaCl{sup +} ions as a function of excitation wavelength. Accurate molecular potentials and spectroscopic constants are determined. A comparison of the theoretical photodissociation cross sections with the measurements shows excellent agreement. This study represents an important step toward the production of ultracold ground-state molecular ions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

TRACING THE SOURCES OF COSMIC RAYS WITH MOLECULAR IONS

The rate of ionization by cosmic rays (CRs) in interstellar gas directly associated with {gamma}-ray-emitting supernova remnants (SNRs) is for the first time calculated to be several orders of magnitude larger than the Galactic average. Analysis of ionization-induced chemistry yields the first quantitative prediction of the astrophysical H{sup +} {sub 2} emission line spectrum, which should be detectable together with H{sup +} {sub 3} lines. The predicted coincident observation of those emission lines and {gamma}-rays will help prove that SNRs are sources of CRs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

An ion mobility mass spectrometer for investigating photoisomerization and photodissociation of molecular ions

An ion mobility mass spectrometry apparatus for investigating the photoisomerization and photodissociation of electrosprayed molecular ions in the gas phase is described. The device consists of a drift tube mobility spectrometer, with access for a laser beam that intercepts the drifting ion packet either coaxially or transversely, followed by a quadrupole mass filter. An ion gate halfway along the drift region allows the instrument to be used as a tandem ion mobility spectrometer, enabling mobility selection of ions prior to irradiation, with the photoisomer ions being separated over the second half of the drift tube. The utility of the device is illustrated with photoisomerization and photodissociation action spectra of carbocyanine molecular cations. The mobility resolution of the device for singly charged ions is typically 80 and it has a mass range of 100-440 Da, with the lower limit determined by the drive frequency for the ion funnels, and the upper limit by the quadrupole mass filter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Infrared spectra of small molecular ions trapped in solid neon

The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm{sup !1}. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C{sub 2}H{sub 4} and BF{sub 3} will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H{sub 2} is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O{sub 4}{sup +}, NH{sub 4}{sup +}, HOCO{sup +}, and HCO{sub 2}{sup !}.

74 ATOMIC AND MOLECULAR PHYSICS↗
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↗
DOE OSTI2015

Molecular ions, Rydberg spectroscopy and dynamics

Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Nonlinear effects in defect production by atomic and molecular ion implantation

This report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al{sub 3}, resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed due to Al{sub 4} implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Molecular ions in the laboratory and in space

Molecular ions play a central role in the gas-phase chemistry of the interstellar medium; they also provide information on the physical conditions in astronomical sources (e.g., fractional ionization), and in some cases can be used to infer the abundance of nonpolar molecules such as N{sub 2} and CO{sub 2} which can not be observed in the radio band. During the past four years, the rotational spectra of six carbon-chain anions (C{sub 2}H{sup −}, C{sub 4}H{sup −}, C{sub 6}H{sup −}, C{sub 8}H{sup −}, CN{sup −}, C{sub 3}N{sup −}), NCO{sup −} and seven protonated species (HSCO{sup +}, HSCS{sup +}, cis- and trans-HOSO{sup +}, H{sub 2}NCO{sup +}, HNCOH{sup +}, and HNNO{sup +}) have been detected in our laboratory. On the basis of dedicated astronomical searches, all of the carbon-chain anions except C{sub 2}H{sup −} have now been identified in space. In addition to highlighting recent work on carbon-chain anions and protonated HSO{sub 2}{sup +}, efforts to better understand the distribution of anions in space using C{sub 6}H{sup −} as a tracer for negative charge are described.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Structural Phase Transition Peculiarities in Ion-Molecular Perchlorate Crystals

Molecular relaxation processes are inspected in potassium and cesium perchlorates (KClO{sub 4} and CsClO{sub 4}, respectively) via Raman spectroscopy. A first-order phase transition in KClO{sub 4} and CsClO{sub 4} crystal perchlorates is found to be extended. A pretransition region is also detected in KClO{sub 4} and CsClO{sub 4} systems, wherein the vibrational band widths are shown to remain almost unchanged, but abruptly increase at the phase transition point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Rotational spectrum of the molecular ion NH{sup +} as a probe for {alpha} and m{sub e}/m{sub p} variation

We identify the molecular ion NH{sup +} as a potential candidate for probing variations in the fine-structure constant {alpha} and electron-to-proton mass ratio {mu}. NH{sup +} has an anomalously low-lying excited {sup 4}{Sigma}{sup -} state, being only a few hundred cm{sup -1} above the ground {sup 2}{Pi} state. Being a light molecule, this proximity is such that rotational levels of the respective states are highly intermixed for low angular momenta. We find that several low-frequency transitions within the collective rotational spectrum experience enhanced sensitivity to {alpha} and {mu} variation. This is attributable to the close proximity of the {sup 2}{Pi} and {sup 4}{Sigma}{sup -} states, as well as the ensuing strong spin-orbit coupling between them. Suggestions that NH{sup +} may exist in interstellar space and recent predictions that trapped-ion precision spectroscopy will be adaptable to molecular ions make NH{sup +} a promising system for future astrophysical and laboratory studies of {alpha} and {mu} variation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗