Dressed Ion-Pair States of an Ultralong-Range Rydberg Molecule
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74 ATOMIC AND MOLECULAR PHYSICS↗
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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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The excitation and collisional deactivation of metastable N/2P/ atoms in auroras
The concentration and altitude distribution of metastable N(2P) atoms was measured in a diffuse IBC II(+) auroral arc. The dominant N(2P) source is shown to be the dissociative excitation of N2 by electron impact with a minor contribution from the dissociative recombination of N2(+) ions. The possibility that an ion-molecule process involving atomic oxygen and vibrationally excited N2(+) ions is a significant N(2P) source is examined. Values for the proportional yield of N(+), N(2P), N(2D), and N(4S) atoms from electron-impact dissociation of N2 under optically thick conditions are given.
Zipf, E. C.↗
Comet C2012 S1 (ISON): Observations of the Dust Grains From SOFIA and of the Atomic Gas From NSO Dunn and Mcmath-Pierce Solar Telescopes
Comet C/2012 S1 (ISON) is unique in that it is a dynamically new comet derived from the Oort cloud reservoir of comets with a sun-grazing orbit. Infrared (IR) and visible wavelength observing campaigns were planned on NASA's Stratospheric Observatory For Infrared Astronomy (SOFIA) and on National Solar Observatory Dunn (DST) and McMath-Pierce Solar Telescopes, respectively. We highlight our SOFIA (+FORCAST) mid- to far-IR images and spectroscopy (approx. 5-35 microns) of the dust in the coma of ISON are to be obtained by the ISON-SOFIA Team during a flight window 2013 Oct 21-23 UT (r_h approx. = 1.18 AU). Dust characteristics, identified through the 10 micron silicate emission feature and its strength, as well as spectral features from cometary crystalline silicates (Forsterite) at 11.05-11.2 microns, and near 16, 19, 23.5, 27.5, and 33 microns are compared with other Oort cloud comets that span the range of small and/or highly porous grains (e.g., C/1995 O1 (Hale-Bopp) and C/2001 Q4 (NEAT) to large and/or compact grains (e.g., C/2007 N4 (Lulin) and C/2006 P1 (McNaught)). Measurement of the crystalline peaks in contrast to the broad 10 and 20 micron amorphous silicate features yields the cometary silicate crystalline mass fraction, which is a benchmark for radial transport in our protoplanetary disk. The central wavelength positions, relative intensities, and feature asymmetries for the crystalline peaks may constrain the shapes of the crystals. Only SOFIA can look for cometary organics in the 5-8 micron region. Spatially resolved measurements of atoms and simple molecules from when comet ISON is near the Sun (r_h< 0.4 AU, near Nov-20-Dec-03 UT) were proposed for by the ISON-DST Team. Comet ISON is the first comet since comet Ikeya-Seki (1965f) suitable for studying the alkalai metals Na and K and the atoms specifically attributed to dust grains including Mg, Si, Fe, as well as Ca. DST's Horizontal Grating Spectrometer (HGS) measures 4 settings: Na I, K, C2 to sample cometary organics (along with Mg I), and [OI] as a proxy for activity from water (along with Si I and Fe I). State-of-the-art instruments that will also be employed include IBIS, which is a Fabry-Perot spectral imaging system that concurrently measures lines of Na, K, Ca II, or Fe, and ROSA (CSUN/QUB), which is a rapid imager that simultaneously monitors Ca II or CN. From McMath-Pierce, the Solar-Stellar Spectrograph also will target ISON (320-900 nm, R approx. 21,000, r_h<0.3 AU). Assuming survival, the intent is to target ISON over r_h<0.4 AU, characteristic of prior Na detections.
Oort cloud comets↗
Energetic Metastable Oxygen and Nitrogen Atoms in the Terrestrial Atmosphere
This report summarizes our research performed under NASA Grant NAG5-11857. The three-year grant have been supported by the Geospace Sciences SR&T program. We have investigated the energetic metastable oxygen and nitrogen atoms in the terrestrial stratosphere, mesosphere and thermosphere. Hot atoms in the atmosphere are produced by solar radiation, the solar wind and various ionic reactions. Nascent hot atoms arise in ground and excited electronic states, and their translational energies are larger by two - three orders of magnitude than the thermal energies of the ambient gas. The relaxation kinetics of hot atoms determines the rate of atmospheric heating, the intensities of aeronomic reactions, and the rate of atom escape from the planet. Modeling of the non-Maxwellian energy distributions of metastable oxygen and nitrogen atoms have been focused on the determination of their impact on the energetics and chemistry of the terrestrial atmosphere between 25 and 250 km . At this altitudes, we have calculated the energy distribution functions of metastable O and N atoms and computed non-equilibrium rates of important aeronomic reactions, such as destruction of the water molecules by O(1D) atoms and production of highly excited nitric oxide molecules. In the upper atmosphere, the metastable O(lD) and N(2D) play important role in formation of the upward atomic fluxes. We have computed the upward fluxes of the metastable and ground state oxygen atoms in the upper atmosphere above 250 km. The accurate distributions of the metastable atoms have been evaluated for the day and night-time conditions.
Kharchenko, Vasili↗
Silane-modified polyester blends and methods of preparation
A silane-modified polyester blend comprising a polyester polymer homogeneously blended with silane molecules containing two or three alkoxy groups bound to the silicon atom, wherein said silane molecules are present in said polyester blend in an amount of 0.05-20 wt % (or, e.g., 0.05-10 wt %, 0.05-5 wt %, or 0.05-2 wt %). The polyester polymer may, in particular embodiments, be a polyhydroxyalkanoate, terephthalate-based polyester, adipate-based, or succinate-based polyester. The silane molecule may be according to the formula (R2O)2SiR3R4, wherein R2 groups are independently selected from alkyl groups containing 1-4 carbon atoms; and R3 and R4 are independently selected from OR2 groups and alkyl groups containing 1-12 carbon atoms, provided that at least one of R3 and R4 is an alkyl group, wherein the alkyl group optionally includes one or more heteroatoms selected from oxygen, nitrogen, halogen, sulfur, phosphorus, and silicon. Methods for producing the silane-modified polyester blend are also described.
Meng, Xiangtao↗
Bessel Tube to Capture Lunar Volatiles
Current arts to create linear motion or acceleration of fine particles and molecules into devices such as mass spectrometers and vacuum pumps rely on the pressure difference created by a pinhole or mechanical processes. However, in an environment of vacuum, these approaches do not create such a pressure differential to drive and move fine particles and molecules. In some cases, electrostatic or magnetic processes may work to create the desired motion. A cylindrical harmonic of electric field, which is widely used in electron accelerators, offers a unique capability to capture and induce a linear motion of molecules and particles when electrically charged. Generally, lunar volatiles are electrostatically charged. The idea to capture and collect the lunar volatiles by creating a drift axis of motion using a cylindrical harmonic field has led to the development of a device concept, called a Bessel Tube. The Bessel Tube concept ingests fine particles, gaseous atoms, and gaseous molecules and guides them along an extraction tube for collection, separation, and analysis. The Bessel Tube concept for lunar volatile collection is discussed.
Bessel Tube↗
Soluble Organic Molecules in Samples of the Carbonaceous Asteroid (162173) Ryugu
The Hayabusa2 spacecraft collected samples from the surface of the carbonaceous near-Earth asteroid (162173) Ryugu, and brought them to Earth. The samples were expected to contain organic molecules, which record processes that occurred in the early Solar System. We analyzed organic molecules extracted from the Ryugu surface samples. We identify a variety of molecules containing the atoms CHNOS, formed by methylation, hydration, hydroxylation, and sulfurization reactions. Amino acids, aliphatic amines, carboxylic acids, polycyclic aromatic hydrocarbons, and nitrogen-heterocyclic compounds were detected, with properties consistent with an abiotic origin. These compounds likely arose from aqueous reaction on Ryugu’s parent body and are similar to organics in Ivuna-type meteorites. These molecules can survive on the surfaces of asteroids and be transported throughout the Solar System.
Hiroshi Naraoka↗
Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions
The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4 IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study.
Tkachenko, Nikolay V↗
The formation of molecules in interstellar clouds from singly and multiply ionized atoms
The suggestion is considered that multiply ionized atoms produced by K- and L-shell X-ray ionization and cosmic-ray ionization can undergo ion-molecule reactions and also initiate molecule production. The role of X-rays in molecule production in general is discussed, and the contribution to molecule production of the C(+) radiative association with hydrogen is examined. Such gas-phase reactions of singly and multiply ionized atoms are used to calculate molecular abundances of carbon-, nitrogen-, and oxygen-bearing species. The column densities of the molecules are evaluated on the basis of a modified version of previously developed isobaric cloud models. It is found that reactions of multiply ionized carbon with H2 can contribute a significant fraction of the observed CH in diffuse interstellar clouds in the presence of diffuse X-ray structures or discrete X-ray sources and that substantial amounts of CH(+) can be produced under certain conditions.
Langer, W. D.↗
Chiral population analysis: a real space visualization of X-ray circular dichroism
The microscopic understanding of probing and controlling molecular chirality is of considerable interest. Numerous spectroscopic techniques are capable of monitoring molecular asymmetry and its consequences, ranging from the infrared to the X-ray regime. Resonant X-rays have long been used to investigate local atomic sites within molecules thanks to the localized nature of core electronic transitions. These techniques can be used to determine the extent to which chirality is a local versus a delocalized property. However, how to systematically partition dichroic contributions from the point of view of electronic structure simulations remains an open question. Here, we introduce the concept of chiral population analysis that connects chirality to the atomic orbital picture. In analogy with Mulliken population analysis, which assigns charges to atomic orbitals, chiral populations allow the dichroic response to be distributed among the participating atomic orbitals. This decomposition can be further visualized in real space by representing it in terms of isosurface plots, providing an intuitive way to connect the dichroic response to its origins. Thus chiral population analysis can be particularly useful to assess the extent to which a given electronic transition is sensitive to chirality as a local or global feature of the molecular geometry.
36 MATERIALS SCIENCE↗
Edge‐Driven Fringe‐Field Effects, Reduced Screening, and Bandgap Widening in Graphene Nanoribbons Enable Single‑Molecule Sensitivity
Graphene nanoribbons (GNRs) offer promising platforms for single‐molecule sensing due to their quasi‐1D channels and discrete electronic states, providing superior sensitivity toward molecular perturbations. While prior studies emphasize smoother edges as essential for optimal performance, the potential benefits of controlled edge roughness remain largely unexplored. Additionally, most investigations focus on GNR arrays, leaving critical edge‐ and width‐dependent factors, including fringe fields, bandgap widening, interactions between adsorbing molecules and GNR atoms, density of states (DOS) suppression, and electrostatic screening lengths, and their collective impact on sensitivity, poorly understood. Here, in this work, we fabricated field‐effect transistors using individual GNRs (widths: 200–20 nm) and characterized their response to molecular adsorption with perfluorooctanoic acid as the model analyte. Narrower ribbons displayed significantly enhanced sensitivity, yielding a coverage‐normalized response of 116 ± 10 mV per molecule in 20 nm‐wide GNRs (from calibrated ensemble Dirac‐point shifts). Experimental and theoretical analyses reveal that this heightened sensitivity arises from stronger fringe fields, width‐dependent quantum confinement effects, reduced DOS, and increased edge roughness that facilitates molecular anchoring, enhanced orbital overlap, and improved charge transfer efficiency. Our findings challenge the conventional assumption that smoother edges inherently enhance sensor performance, demonstrating that controlled edge disorder substantially boosts molecular sensitivity in GNR sensors.
36 MATERIALS SCIENCE↗
Making More-Complex Molecules Using Superthermal Atom/Molecule Collisions
A method of making more-complex molecules from simpler ones has emerged as a by-product of an experimental study in outer-space atom/surface collision physics. The subject of the study was the formation of CO2 molecules as a result of impingement of O atoms at controlled kinetic energies upon cold surfaces onto which CO molecules had been adsorbed. In this study, the O/CO system served as a laboratory model, not only for the formation of CO2 but also for the formation of other compounds through impingement of rapidly moving atoms upon molecules adsorbed on such cold interstellar surfaces as those of dust grains or comets. By contributing to the formation of increasingly complex molecules, including organic ones, this study and related other studies may eventually contribute to understanding of the origins of life.
Shortt, Brian↗
An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO 3 , and HNO 3 molecules from the PAW DFT method with PBE and optB88-vdW functionals
The structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated using the projector augmented wave density functional theory (DFT) method with the Perdew–Burke–Ernzerhof and optB88-vdW exchange-correlation functionals. The calculations are also extended to two larger molecules NO 3 and HNO 3 , which consist of four and five atoms, respectively. In total, 82 molecules or isomers are considered in the calculations. The geometric parameters including 42 bond lengths and 15 bond angles of these molecules calculated using the planewave DFT method are highly satisfactory, relative to the available experimental data. The error analysis is also performed for 49 formation enthalpies and 138 dissociation energies (including 51 atomization energies as well as the corresponding bond dissociation energies). The results are also compared with the previous data from various atomic-orbital-based methods for molecules and from similar or different planewave DFT methods for various solids and other molecules. This provides an informative and instructive evaluation especially for calculating the large-size material systems containing these small molecules as well as for developing the DFT methods further.
74 ATOMIC AND MOLECULAR PHYSICS↗
Eta Carinae: An Astrophysical Laboratory
In the 1840s, Eta Carinae, a massive binary near the end of its hydrogen burning cycle, ejected at least ten solar masses of material rich in nitrogen at the expense of carbon and oxygen. The resultant chemistry has led to a most peculiar mix of metals, molecules and dust. We identify thousands of nebular absorption lines of ions including Fe, Ni, V, Sr, Sc and molecules including H2, CH, OH, but no CO. Today we see a wind-enshrouded massive binary in the center of an expanding neutral hourglass and skirt. A similar ionized internal structure is associated with a lesser ejection of the 1890s. Both systems respond to the 5.54-year modulation of X-ray and ultraviolet radiation as the less massive, hotter companion plunges through the extended wind of the more massive, cooler primary. Observations and models are being brought together to understand the properties of the wind-enshrouded central binary. In turn we are learning much atomic spectroscopy, what molecules form in oxygen-and carbon-deprived environments and potentially about a dust that is quite different from the interstellar dust. As the next periastron occurs in January 2009, a number of observing teams are preparing to test these models with new observations.
Gull, T.↗
Prospects for sub-nanometer scale imaging of optical phenomena using electron microscopy
Imaging of optical phenomena at the sub-nanometer scale can offer fundamental insights into the electronic or vibrational states in atomic-scale defects, molecules, and nanoparticles, which are important in quantum information, heterogeneous catalysis, optoelectronics, and structural biology. Several techniques have surpassed the traditional Abbe diffraction limit and attained spatial resolutions down to a few nanometers, but sub-nanometer scale optics has remained elusive. Here, we propose an approach that combines spectrally specific photoabsorption with sub-nanometer scale resolution transmission electron microscopy (TEM) of photoexcited electrons. We first estimate the signal level and conditions required for imaging nanoscale optical phenomena in core-shell quantum dots (QDs) like CdS/CdTe. Furthermore, we show the possibility of imaging photoexcited states of atomic-scale defects in a monolayer hexagonal boron nitride (h-BN) using ab initio and high resolution (HR)TEM simulations. The ability to directly visualize photoexcited states at the sub-nanometer scale opens opportunities to study properties of individual quantum dots and atomic defects.
74 ATOMIC AND MOLECULAR PHYSICS↗
The reliability of the small-core Lanthanide effective core potentials
The reliability of the small-core Lanthanide effective core potentials (ECP) is tested using MF and MF(3), for M=Eu, Gd, Tb, and Yb and the atomic excitation energies for Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb. In some case the ECP and all-electron (AE) results are in good agreement, while in others there are significant difference. The difference are much larger when the segmented basis set is used in conjunction with the ECP than when the atomic natural orbital (ANO) basis set is used. The study of the atoms suggests that problems for lanthanide containing molecules are associated with poor atomic excitation energies in the ECP treatment and even using the ANO basis set does not completely solve the problem. We note that the problem appears to be more severe for density functional approaches than for traditional correlation methods. We suggest that additional studies and new effective core potentials may be required for the Lanthanide atoms.
effective core potentials, atomic excitation, atom↗
Pulse Energy and Pulse Duration Effects in the Ionization and Fragmentation of Iodomethane by Ultraintense Hard X Rays
The interaction of intense femtosecond x-ray pulses with molecules sensitively depends on the interplay between multiple photoabsorptions, Auger decay, charge rearrangement, and nuclear motion. Here, we report on a combined experimental and theoretical study of the ionization and fragmentation of iodomethane (CH 3 I) by ultraintense (~10 19 W/cm 2 ) x-ray pulses at 8.3 keV, demonstrating how these dynamics depend on the x-ray pulse energy and duration. We show that the timing of multiple ionization steps leading to a particular reaction product and, thus, the product’s final kinetic energy, is determined by the pulse duration rather than the pulse energy or intensity. While the overall degree of ionization is mainly defined by the pulse energy, our measurement reveals that the yield of the fragments with the highest charge states is enhanced for short pulse durations, in contrast to earlier observations for atoms and small molecules in the soft x-ray domain. Finally, we attribute this effect to a decreased charge transfer efficiency at larger internuclear separations, which are reached during longer pulses.
36 MATERIALS SCIENCE↗
Full-dimensional quantum studies of vibrational energy transfer dynamics between H 2 O and Ar: theory assessing experiment
In this work we report the first full-dimensional quantum mechanical calculations of the ro-vibrational inelastic scattering dynamics between water molecules and argon atoms on an accurate potential energy surface, using a recently developed time-independent quantum method based on the close-coupling approach. The state-to-state integral cross-sections and rate coefficients show strong observance of gap laws. The calculated thermal rate coefficients for the relaxation of the stretching fundamental states of H 2 O are in good agreement with experimental values, while those for the bending overtone state are approximately five times smaller than the values extracted through a previous kinetic modeling of fluorescence decay data. Our state-specific quantum scattering results suggest the need to reassess the kinetic modeling of the experimental data. This work advanced our understanding of the quantum dynamics of vibrationally inelastic energy transfer processes involving polyatomic molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗