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This is the final report for the project aimed at developing techniques and understanding experimental data within the context of theoretical models, expressly in support of the Dark Energy Spectroscopic Instrument (DESI).
We report the first high resolution spectroscopic study of the NH{sub 3}–H{sub 2} van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH{sub 3}–H{sub 2} in the wide frequency range from 39 to 230 GHz. Two nuclear spin species, ( o )-NH{sub 3}–( o )-H{sub 2} and ( p )-NH{sub 3}–( o )-H{sub 2}, have been assigned as carriers of the observed lines on the basis of accompanying rovibrational calculations performed using the ab initio intermolecular potential energy surface (PES) of Maret et al. The experimental spectra were compared with the theoretical bound state results, thus providing a critical test of the quality of the NH{sub 3}–H{sub 2} PES, which is a key issue for reliable computations of the collisional excitation and de-excitation of ammonia in the dense interstellar medium.
Repeated, accurate radial velocity measurements have been made of the 19 candidate wide binary stellar pairs of Bahcall and Soneira. There are 16 unambiguous cases of which six pairs are physical binaries. Projected separations of the binaries are estimated using the observed angular separations and well-determined spectroscopic parallaxes. The projected separations vary from about 0.002 pc to 0.08 pc. This validation of the statistical techniques used in identifying the candidate wide binaries opens up the possibility of large-scale systematic studies of the characteristics of wide binaries.
A family of imaging, pulse-counting, photoelectric detector systems, the Multi-Anode Microchannel Arrays (MAMAs), are now under active development for use on a number of space ultraviolet astrophysics missions at far-ultraviolet (FUV) and extreme-ultraviolet wavelengths between about 300 and 28 nm. Specifically, MAMA detectors are being fabricated and tested for use in two instruments on the ESA/NASA Solar and Heliospheric Observatory mission, for the NASA Goddard Space Flight Center's Hubble Space Telescope Imaging Spectrograph, and for the prime FUV spectrograph of the Far Ultraviolet Spectroscopic Explorer FUSE/Lyman mission. The construction and performance characteristics of the different MAMA detector systems are described, and techniques for improving the spatial resolution of each of the detector systems by the use of custom application specific integrated circuits in the electronics are discussed.
The loss rate of H2SO4 vapor onto submicron particles was measured for three different particle substrates. The experimental technique involved direct flow tube measurements of H2SO4 decay rates onto a polydisperse aerosol using chemical ionization mass spectroscopic detection. The aerosols of this study were partially hydrated crystalline salts with diameters in the size range of 20 to 400 nm. The mass accommodation coefficients, a, were calculated from the first-order rate constants for H2SO4 loss to be 0.73 + 0.21 and 0.79 + 0.23 for loss onto (NH4)2SO4 and NaCl, respectively. Measurements of the loss rate of H2SO4 onto a NaCl aerosol coated with stearic acid resulted in lower mass accommodation coefficients with values of 0.31 and 0.19 for aerosol with high and low stearic acid coverage, respectively. The observed decrease in a on an aerosol with a hydrocarbon coating suggests that aerosol composition is a key factor in H2SO4 adsorption on to a particle surface.
Measurements of nitric oxide (NO) and hydroxyl radical (OR) have been made in a laboratory flat flame at pressures up to 30 atm using line-of-sight resonant absorption. Data are reported at equivalence ratios of 0.98 and 1.3 and pressures of 1, 5, 10, 20 and 30 atm. The performance of the in-situ LTV absorption technique with assessed at these elevated pressures by comparing the measured absorption with those predicted by detailed theoretical spectroscopic models for NO and OH. Previous to this experiment the resonant models had not been verified at pressures greater than two atmospheres. Agreement within 25% was found between the measurements and predictions with only slight modification of the existing models for both NO and OH to account for line center shifting and pressure broadening. Continuum interference of hot oxygen (O2) on the NO absorption spectra was not significant in the interpretation of the data. The optical methods used in this study are distinct from laser-based diagnostics such as laser induced fluorescence and, hence, have the potential to provide independent verification of the laser-based measurements. The methodology is also of sufficient simplicity to be hardened into a portable optical measurement system that can be deployed in gas turbine engine test cells. A miniature fiber optic couple portable instrument is described.
The detection of reduced carbon in martian rocks and soils is important in the search for evidence of life. A Raman spectroscopic study of South Africa chert reveals that 50 ppm carbon or less can be determined by this technique. Additional information is contained in the original extended abstract.
The macroscopic and microscopic properties of basaltic and andesitic rocks are under study for integration of diverse spectroscopic approaches to evaluate the composition and texture of Mars materials using both in situ and remote sensing techniques. Additional information is contained in the original extended abstract.
We present proof-of-principle experimental results using a novel diagnostic designed to measure bulk fluid motion in materials. The diagnostic is based on quasi-monochromatic bent-crystal imaging in two narrow, closely-spaced wavelength bands within the spectral profile of the Co He-α line generated by laser irradiation of a solid Co target. Analysis of the two-dimensional (2D) maps obtained from the two crystals, coupled with spectroscopic measurements of the line width, allow a 2D ablation velocity map to be inferred. We describe the technique, the instrumentation, and the experiments we performed at the Z-Beamlet Laser Facility at Sandia National Laboratory, and we present the results and the analysis procedures we used to reconstruct a 2D velocity map. We also discuss possible extensions and improvements to the technique for future experimental applications.
A three-dimensional (3D) reconstruction of the 2007 May 20 partial-halo coronal mass ejection (CME) has been made using STEREO/EUVI and STEREO/COR1 coronagraphic images. The trajectory and kinematics of the erupting filament have been derived from Extreme Ultraviolet Imager (EUVI) image pairs with the 'tie-pointing' triangulation technique, while the polarization ratio technique has been applied to COR1 data to determine the average position and depth of the CME front along the line of sight. This 3D geometrical information has been combined for the first time with spectroscopic measurements of the O VI λλ1031.91, 1037.61 line profiles made with the Ultraviolet Coronagraph Spectrometer (UVCS) on board the Solar and Heliospheric Observatory. Comparison between the prominence trajectory extrapolated at the altitude of UVCS observations and the core transit time measured from UVCS data made possible a firm identification of the CME core observed in white light and UV with the prominence plasma expelled during the CME. Results on the 3D structure of the CME front have been used to calculate synthetic spectral profiles of the O VI λ1031.91 line expected along the UVCS slit, in an attempt to reproduce the measured line widths. Observed line widths can be reproduced within the uncertainties only in the peripheral part of the CME front; at the front center, where the distance of the emitting plasma from the plane of the sky is greater, synthetic widths turn out to be ∼25% lower than the measured ones. This provides strong evidence of line broadening due to plasma heating mechanisms in addition to bulk expansion of the emitting volume.
With the increasing number of directly imaged giant exoplanets, the current atmosphere models are often not capable of fully explaining the spectra and luminosity of the sources. A particularly challenging component of the atmosphere models is the formation and properties of condensate cloud layers, which fundamentally impact the energetics, opacity, and evolution of the planets. Here we present a suite of techniques that can be used to estimate the level of rotational modulations these planets may show. We propose that the time-resolved observations of such periodic photometric and spectroscopic variations of extrasolar planets due to their rotation can be used as a powerful tool to probe the heterogeneity of their optical surfaces. In this paper, we develop simulations to explore the capabilities of current and next-generation ground- and space-based instruments for this technique. We address and discuss the following questions: (1) what planet properties can be deduced from the light curve and/or spectra, and in particular can we determine rotation periods, spot coverage, spot colors, and spot spectra?; (2) what is the optimal configuration of instrument/wavelength/temporal sampling required for these measurements?; and (3) can principal component analysis be used to invert the light curve and deduce the surface map of the planet? Our simulations describe the expected spectral differences between homogeneous (clear or cloudy) and patchy atmospheres, outline the significance of the dominant absorption features of H{sub 2}O, CH{sub 4}, and CO, and provide a method to distinguish these two types of atmospheres. Assuming surfaces with and without clouds for most currently imaged planets the current models predict the largest variations in the J band. Simulated photometry from current and future instruments is used to estimate the level of detectable photometric variations. We conclude that future instruments will be able to recover not only the rotation periods, cloud cover, cloud colors, and spectra but even cloud evolution. We also show that a longitudinal map of the planet's atmosphere can be deduced from its disk-integrated light curves.
Highlights: •{sup 1}H and {sup 13}C NMR chemical shifts of fondaparinux were fully assigned by 1D and 2D NMR techniques. •Hydrolysis of fondaparinux by heparanase was monitored by {sup 1}H NMR spectroscopy. •Heparanase is established to be a retaining glycosidase. -- Abstract: Heparanase is an endo-β-glucuronidase that cleaves heparan sulfate side chains of proteoglycans in basement membranes and the extracellular matrix (ECM). Heparanase is implicated in several diverse pathological processes associated with ECM degradation such as metastasis, inflammation and angiogenesis and is thus an important target for anti-cancer and anti-inflammatory drug discovery. Heparanase has been classed as belonging to the clan A glycoside hydrolase family 79 based on sequence analysis, secondary structure predictions and mutagenic analysis, and thus it has been inferred that it is a retaining glycosidase. However, there has been no direct experimental evidence to support this conclusion. Herein we describe {sup 1}H NMR spectroscopic studies of the hydrolysis of the pentasaccharide substrate fondaparinux by heparanase, and provide conclusive evidence that heparanase hydrolyses its substrate with retention of configuration and is thus established as a retaining glycosidase. Knowledge of the mechanism of hydrolysis may have implications for future design of inhibitors for this important drug target.
Detecting trace explosives and explosive-related compounds has recently become a topic of utmost importance for increasing public security around the world. A wide variety of detection methods and an even wider range of physical chemistry issues are involved in this very challenging area. Optical sensing methods, in particular mid-infrared spectrometry techniques, have a great potential to become a more desirable tools for the detection of explosives. The small size, simplicity, high output power, long-term reliability make external cavity quantum cascade lasers (EC-QCLs) the promising spectroscopic sources for developing analytical instrumentation. This work reviews the current technical progress in EC-QCL-based photoacoustic spectroscopy for explosives detection. The potential for both close-contact and standoff configurations using this technique is completely presented over the course of approximately the last one decade.
Polycyclic aromatic compounds (PAC) have been the subject of astrophysical interest for nearly two decades. Indeed, there is now evidence that these compounds are among the most abundant interstellar molecules, comprising perhaps 10 - 30% of all the carbon in our galaxy. Ranging in size from as few as 20 to as many as hundreds or thousands of carbon atoms, these molecules are enormous by interstellar standards and impact a wide range of astrophysical phenomena including: the near- and mid-infrared emission spectrum of a wide range of astronomical objects; the ultraviolet/visible/near-infrared absorption of the diffuse medium that permeates our galaxy; and the heating and cooling mechanisms of interstellar clouds. Nevertheless, until recently a lack of laboratory spectroscopic data on PAC under astrophysically relevant conditions (i.e. isolated, ionized molecules; ionized molecular clusters, etc.) has hindered critical evaluation and extension of this model. Fortunately, the last decade has seen an explosion of experimental and theoretical techniques aimed specifically at addressing these issues. Here, we begin with a brief review of the evidence for the existence and abundance of interstellar PAC. From there, we move on to an overview of the general spectroscopic characteristics of the range of isolated, neutral and ionized PAC that we have studied over the last decade. Finally, we will conclude with a consideration of the astrophysical implications and applications of interstellar PAC. Our discussion will revolve primarily around the observed interstellar infrared emission spectra and the ability of the laboratory spectra of varying combinations of PAC to accommodate both the global appearance and the region-to-region variability of this emission. Careful models based on sound laboratory spectroscopic data such as these now have the potential to provide insight into the structure, abundance, and ionization state of the interstellar PAC population. That, in turn, will provide direct insight into the processes of carbon nucleation, growth and evolution as matter is processed through the interstellar medium.
Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.
Abstract The gradient technique is a promising tool with theoretical foundations based on the fundamental properties of MHD turbulence and turbulent reconnection. Its various incarnations use spectroscopic, synchrotron, and intensity data to trace the magnetic field and measure the media magnetization in terms of Alfvén Mach number. We provide an analytical theory of gradient measurements and quantify the effects of averaging gradients along the line of sight and over the plane of the sky. We derive analytical expressions that relate the properties of gradient distribution with the Alfvén Mach number M A . We show that these measurements can be combined with measures of sonic Mach number or line broadening to obtain the magnetic field strength. The corresponding technique has advantages to the Davis–Chandrasekhar–Fermi way of obtaining the magnetic field strength.
Spectroscopic measurements are required to define the spectral background and provide the detailed spectral information that is essential for the design of species-specific systems and the analysis of data obtained from them. This function of spectroscopic measurements is expected to be an important part of any tropospheric remote-sensing program, and both emission and absorption spectroscopy are relevant in this context. The data from such observations are of value to tropospheric science in their own right, during the initial phases while species-specific techniques and instruments are under development. In addition, there are a number of unresolved problems in tropospheric radiative transfer and spectroscopy which presently limit the accuracy and reliability of all remote sensing methods. Only through a supporting program of spectroscopic measurements can progress be made in improving the understanding of these aspects of radiative transfer and ultimately reaching the desired confidence in the accuracy to species-specific monitoring techniques.
Lithium lead silicate glasses with composition 30Li{sub 2}O{center_dot}(70-x)PbO{center_dot}xSiO{sub 2}(where, x = 10, 20, 30, 40, 50 mol %)(LPS glasses) were prepared by normal melt quench technique at 1373 K for half an hour in air to understand their structure. Compositional dependence of density, molar volume and glass transition temperature of these glasses indicates more compactness of the glass structure with increasing SiO{sub 2} content. Fourier transform infrared (FTIR) spectroscopic data obtained for these glasses was used to investigate the changes induced in the local structure of samples as the ratio between PbO and SiO{sub 2} content changes from 6.0 to 0.4. The observed absorption band around 450-510 cm{sup -1} in IR spectra of these glasses indicates the presence of network forming PbO{sub 4} tetrahedral units in glass structure. The increase in intensity with increasing SiO{sub 2} content (upto x = 30 mol %) suggests superposition of Pb-O and Si-O bond vibrations in absorption band around 450-510 cm{sup -1}. The values of optical basicity in these glasses were found to be dependent directly on PbO/SiO{sub 2} ratio.