Raman spectra of gases. XIX - The low frequency gaseous phase Raman spectra and the barriers to internal rotation of the 1,1,1-trifluoroethyl halides
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Lopata, A. D.↗
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Results for “Halide”
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Partitioning of amino acids and nucleotides between water and micellar hexadecyltrimethylammonium halides - The prebiotic significance of cationic surfaces
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Armstrong, D. W.↗
Fast ion transport in silver halide solid solutions and multiphase systems
The incorporation of homovalent ions, e.g., I(-) in AgBr, leads to a substantial increase in ionic conductivity sigma. The charge compensation concept does not explain the enhancement. AgBr + 30 mol. % AgI exhibits sigma approximately 7/omega/cm at 380 C, which is approximately 170% larger than that of alpha-AgI, the best known superionic conductor, at its melting point. The purely elastic displacement caused by the foreign ion is suggested to be the origin of such a unique behavior. Furthermore, AgI-AgBr two-phase systems display sigma approximately 10 to the 3rd times higher than predicted by the classical theories.
Shahi, K.↗
Venus - Halide cloud condensation and volatile element inventories
(Previously announced in STAR as N82-22114)
Lewis, J. S.↗
Structural features of conducting quasi-one-dimensional organic halides and pseudohalides
The physical properties of quasi-one-dimensional conductors are profoundly influenced by slight changes in structure. The unusual structural features of this class of materials include only short range order of the anions and structure modulation. The nature of disorder and structure modulation can affect the character of the metal-to-insulator transition at low temperature, and may allow us to make some predictions of low temperature behavior based on room temperature structural properties.
Williams, R.↗
Theoretical study of the dipole moments of selected alkaline-earth halides
Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.
Langhoff, S. R.↗
Air broadening of the hydrogen halides. I - N2-broadening and shifting in the HCl fundamental
The resolvent operator formalism of Kolb, Griem (1964), and Baranger (1962) is used to determine the widths and shifts of the fundamental band vibration-rotation lines of HCl under N2 pressure. Time-development operator matrix elements are evaluated accounting for all bilinear and second order anisotropic terms, in addition to isotropic effects to all orders. The method employs the use of a parabolic trajectory model and explicit velocity averaging. The major contributions to the linewidths are found to arise from dipole-quadrupole, quadrupole-quadrupole, and vibrationally dependent isotropic dispersion forces. Good overall agreement is found between calculated and measured widths and linewidths over a 163-295 K temperature range.
Looney, J. P.↗
Quantum efficiencies of imaging detectors with alkali halide photocathodes. I - Microchannel plates with separate and integral CsI photocathodes
Measurements and comparisons have been made of the quantum efficiencies of microchannel plate (MCP) detectors in the far-UV (below 2000-A) wavelength range using CsI photocathodes (a) deposited on the front surfaces of microchannel plates and (b) deposited on solid substrates as opaque photocathodes with the resulting photoelectrons input to microchannel plates. The efficiences were measured in both pulse-counting and photodiode modes of operation. Typical efficiencies are about 15 percent at 1216 A for a CsI-coated MCP compared with 65 percent for an opaque CsI photocathode MCP detector. Special processing has yielded an efficiency as high as 20 percent for a CsI-coated MCP. This may possibly be further improved by optimization of the tilt angle of the MCP channels relative to the front face of the MCP and incident radiation. However, at present there still remains a factor of at least 3 quantum efficiency advantage in the separate opaque CsI photocathode configuration.
Carruthers, George R.↗
Extreme ultraviolet quantum efficiency of opaque alkali halide photocathodes on microchannel plates
Comprehensive measurements are presented for the quantum detection efficiency (QDE) of the microchannel plate materials CsI, KBr, KCl, and MgF2, over the 44-1800 A wavelength range. QDEs in excess of 40 percent are achieved by several materials in specific wavelength regions of the EUV. Structure is noted in the wavelength dependence of the QDE that is directly related to the valence-band/conduction-band gap energy and the onset of atomic-like resonant transitions. A simple photocathode model allows interpretation of these features, together with the QDE efficiency variation, as a function of illumination angle.
Siegmund, O. H. W.↗
Locations of Halide Ions in Tetragonal Lysozyme Crystals
Anions play an important role in the crystallization of lysozyme, and are known to bind to the crystalline protein. Previous studies employing X-ray crystallography had found one chloride ion binding site in the tetragonal crystal form of the protein and four nitrate ion binding sites in the monoclinic form. Studies using other approaches have reported more chloride ion binding sites, but their locations were not known. Knowing the precise location of these anions is also useful in determining the correct electrostatic fields surrounding the protein. In the first part of this study the anion positions in the tetragonal form were determined from the difference Fourier map obtained from the lysozyme crystals grown in bromide and chloride solutions under identical conditions. The anion locations were then obtained from standard crystallographic methods and five possible anion binding sites were found in this manner. The sole chloride ion binding site found in previous studies was confirmed. The remaining four sites were new ones for tetragonal lysozyme crystals. However, three of these new sites and the previously found one corresponded to the four unique binding sites found for nitrate ions in monoclinic crystals. This suggests that most of the anion binding sites in lysozyme remain unchanged, even when different anions and different crystal forms of lysozyme are employed. It is unlikely that there are many more anions in the tetragonal lysozyme crystal structure. Assuming osmotic equilibrium it can be shown that there are at most three more anions in the crystal channels. Some of the new anion binding sites found in this study were, as expected, in pockets containing basic residues. However, some of them were near neutral, but polar, residues. Thus, the study also showed the importance of uncharged, but polar groups, on the protein surface in determining its electrostatic field. This was important for the second part of this study where the electrostatic field surrounding the protein was accurately determined. This was achieved by solving the linearized version of the Poisson-Boltzmann equation for the protein in solution. The solution was computed employing the commercial code Delphi which uses a finite difference technique. This has recently become available as a module in the general protein visualization code Insight II. Partial charges were assigned to the polar groups of lysozyme for the calculations done here. The calculations showed the complexity of the electrostatic field surrounding the protein. Although most of the region near the protein surface had a positive field strength, the active site cleft was negatively charged and this was projected a considerable distance. This might explain the occurrence of "head-to-side" interactions in the formation of lysozyme aggregates in solution. Pockets of high positive field strength were also found in the vicinity of the anion locations obtained from the crystallographic part of this study, confirming the validity of these calculations. This study clearly shows not only the importance of determining the counterion locations in protein crystals and the electrostatic fields surrounding the protein, but also the advantage of performing them together.
Lim, Kap↗
The Scalar Relativistic Contribution to Ga-Halide Bond Energies
The one-electron Douglas Kroll (DK) and perturbation theory (+R) approaches are used to compute the scalar relativistic contribution to the atomization energies of GaFn. These results are compared with the previous GaCln results. While the +R and DK results agree well for the GaCln atom nation energies, they differ for GaFn. The present work suggests that the DK approach is more accurate than the +R approach. In addition, the DK approach is less sensitive to the choice of basis set. The computed atomization energies of GaF2 and GaF3 are smaller than the somewhat uncertain experiments. It is suggested that additional calibration calculations for the scalar relativistic effects in GaF2 and GaF3 would be valuable.
Bauschlicher, Charles W., Jr.↗
Volcanic Origin of Alkali Halides on Io
The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.
Schaefer, L.↗
Electronic Dimmable Ballasts for High-Intensity Discharge Sodium Vapor and Metal Halide Lamps
Two types of high-intensity discharge lamps were tested using dimmable ballasts. The main purpose for evaluating this lighting system was to determine its efficacy for saving power. Whereas previous variable level lighting systems for HID lamps in Advanced Life Support applications were adjustable in two or three steps using capacitive switching, this system allows for continuously adjustable lamp output. This type of lighting system when used as part of an Advanced Life Support biomass production system would provide only the amount of light energy a crop needed at any particular point in its growth cycle. Since most of the equivalent system mass in an ALS system is from the light energy required to grow the crops, controlling that light energy dynamically over a continuous range of operation would dramatically reduce the power consumption and reduce system mass.
Boulanger, Richard↗
Multifunctional 2D- Materials: Selenides and Halides
Material is the key component and controls the performance of the detectors, devices and sensors. The materials design, processing, growth and fabrication of bulk and nanocrystals and fabrication into devices and sensors involve multidisciplinary team of experts. This places a large burden on the cost of the novel materials development. Due to this reason there is a big thrust for the prediction of multifunctionality of materials before design and development. Up to some extent design can achieve certain properties. In multinary materials processing is also a big factor. In this presentation, examples of two classes of industrially important materials will be described.
Singh, N. B.↗
Interfacial Trap‐Assisted Triplet Generation in Lead Halide Perovskite Sensitized Solid‐State Upconversion
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Lili Wang↗
Intermediate Temperature Fluids Life Tests - Theory
There are a number of different applications that could use heat pipes or loop heat pipes (LHPs) in the intermediate temperature range of 450 to 750 K, including space nuclear power system radiators, and high temperature electronics cooling. Potential working fluids include organic fluids, elements, and halides, with halides being the least understood, with only a few life tests conducted. Potential envelope materials for halide working fluids include pure aluminum, aluminum alloys, commercially pure (CP) titanium, titanium alloys, and corrosion resistant superalloys. Life tests were conducted with three halides (AlBr3, SbBr3, and TiCl4) and water in three different envelopes: two aluminum alloys (Al-5052, Al-6061) and Cp-2 titanium. The AlBr3 attacked the grain boundaries in the aluminum envelopes, and formed TiAl compounds in the titanium. The SbBr3 was incompatible with the only envelope material that it was tested with, Al-6061. TiCl4 and water were both compatible with CP2-titanium. A theoretical model was developed that uses electromotive force differences to predict the compatibility of halide working fluids with envelope materials. This theory predicts that iron, nickel, and molybdenum are good envelope materials, while aluminum and titanium halides are good working fluids. The model is in good agreement with results form previous life tests, as well as the current life tests.
Tarau, Calin↗