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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Electron-impact excitation of the low-lying electronic states of HCN

The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

Chutjian, A.↗
NASA NTRS1982

Ab initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/

Ab initio infrared intensities and dipole moment derivatives expressed in atomic polar tensor form are calculated using the 4-31 and 6-31G(double asterisk) basis sets for the isoelectronic HCN, HNC, CO, HCO(+), and HOC(+) series of molecules. The calculated atomic polar tensors are analyzed in terms of the charge-charge flux-overlap model, which is found to be useful in explaining some of the trends observed in the dipole moment derivatives for this series of molecules. A detailed examination of the dipole moment derivatives for the structural isomers indicates some of the ways in which experimental atomic polar tensors for one isomer should be modified to predict infrared intensities for the other isomer. The absolute intensities calculated for the HCO(+) and HOC(+) ions are believed to be accurate to within a factor of 2 and thus should be useful in astrophysical applications.

Rogers, J. D.↗
NASA NTRS1986

Ion-molecule reactions of hydrocarbon ions in C2H2 and HCN

Rate coefficients and product distributions have been determined for reaction of the ions C(x)H(y)+ (x ranging from 1 to 4, and y ranging from 0 to 4) with C2H2 and HCN. The measurements were obtained using the ion cyclotron resonance technique at 298 K. In several reactions an association product was observed at pressures as low as 0.000001 torr, and in these cases stabilization of the intermediate was assumed to be by photon emission. Most of the reaction studied yield ions having a larger carbon skeleton than the reactant ion. These reactions provide routes for building large organic and organonitrogen molecules in combustion zones of unsaturated hydrocarbon flames and in astrochemical environments.

Anicich, V. G.↗
NASA NTRS1987

HCN and chromophore formation on Jupiter

Reaction paths for the formation of HCN and chromophores on Jupiter are suggested. The reactions involve photolysis of ammonia/acetylene mixtures. Experimental data supporting these pathways are reported.

Ferris, James P.↗
NASA NTRS1990

Absorption intensities and complex refractive indices of crystalline HCN, HC3N, and C4N2 in the infrared region

IR absorption intensities are presented for thin crystalline films of HCN, HC3N, and C4N2, together with n and k complex refractive indices determined on the basis of an iterative program for the Kramers-Konig integral via a least-squares, point-by-point fitting of the experimental transmission data. It is established that the transmission spectra generated by means of these n and k values can reproduce the experimental transmission observation values to within + or - 2 percent.

Masterson, C. M.↗
NASA NTRS1991

Laser stark spectroscopy of SO2 with the HCN laser

The far infrared laser Stark spectrum of SO2 was investigated using the 337-micron line of the HCN laser. Two distinct families, one originating at low field and the other at high field, were observed. The high field transition is identified. A significant fourth-order Stark shift was observed for this transition in the presence of a large second-order Stark shift. The zero-field frequency of the assigned transition was obtained by accounting for the fourth-order contribution.

Sarker, J. C.↗
NASA NTRS1992

Self-broadening and line mixing in HCN Q branches

A tunable difference-frequency laser has been used to record Q-branch spectra of the nu sub 1 + nu sub 2 (4004/cm) and nu sub 2 + nu sub 3 (2806/cm) combination bands, as well as the nu sub 1 - nu sub 2 (2599/cm) difference hot band of HCN, at 1-400 torr pressures. Line mixing is noted in the strongly overlapped, higher-pressure Q-branch profiles from the nonradiative Lorentzian superposition of the component transitions. An effective R to T transition energy-corrected-sudden scaling law is found to give a consistent and satisfactory fit to the Q-branch profiles of all three bands.

Pine, A. S.↗
NASA NTRS1992

The photolysis of NH3 in the presence of substituted acetylenes - A possible source of oligomers and HCN on Jupiter

An NMR spectral study is presently conducted of NH3 photolysis in the presence of substituted acetylenes with NMR spectra and gas chromatography. Quantum yields and percentage conversions to products are reported. It is shown that acetylenic hydrocarbons generated during methane photolysis in Jupiter's stratosphere can react with radicals formed by NH3 photolysis to yield nonvolatile, yellow-brown polymers, alkylnitriles, and in due course, HCN, as observed on Jupiter.

Ferris, James P.↗
NASA NTRS1993

First observations of CO and HCN on Neptune and Uranus at millimeter wavelengths and the implications for atmospheric chemistry

Observations are presented which show that CO is present in both the troposphere and stratosphere of Neptune, whereas is confined to the Neptune stratosphere with a mean mole fraction in the 0.003-30 mbar pressure level range of 1.0 x 10 exp -9. CO is present in both the stratosphere and in the troposphere with a uniformly mixed model fraction of 1.2 x 10 exp -6. Upper limits of 1.0 x 10 exp -10 and 3.0 x 10 exp -8 mole fractions are derived for HCN and CO respectively on Uranus. The origin of these species in the atmosphere of Neptune and their nondetection in that of Uranus are discussed in detail. It is concluded that the most plausible scenario involves upward convection of CO and N2 from Neptune's deep interior and a failure of chemical equilibrium at deep atmospheric levels, allowing excess CO and presumably N2 to reach the upper atmosphere. Nondetection in Uranus may be explained by the lack of a significant internal heat source in the planet and consequent suppression of vertical convection.

Marten, A.↗
NASA NTRS1993

Self-, N2- and Ar-broadening and line mixing in HCN and C2H2

Self-, N2- and Ar-broadening coefficients were measured for the stretch-bend infrared combination bands nu-1 + nu-1/2 (4004/cm) of HCN and nu-1 + nu-1/5 (4091/cm) of C2H2, using a tunable difference-frequency laser. At atmospheric pressures, the Q branches of these bands exhibit significant rotational narrowing or line mixing. The broadening coefficients are fit with empirical rotationally inelastic collision rate laws, which are then used to model the line mixing in the overlapped Q-branch profiles. Simple energy gap fitting laws appear to be suitable for the shorter-range intermolecular quadrupole-quadrupole and induction forces, whereas an energy-corrected-sudden scaling law works better for the longer-range dipole-dipole and dipole-quadrupole collision partners. In all cases, the line-coupling coefficients are substantially reduced from the rotationally inelastic rates fit to the broadening coefficients, indicating that 35-70 percent of the broadening may be due to other collisional mechanisms such as cross-relaxation to the degenerate H state vibrational level.

Pine, A. S.↗
NASA NTRS1993

Observation of CN Z - X and B - X emissions in gas-phase collisions of fast O(3P) atoms with HCN

Studies of spacecraft surfaces in LEO have shown that CN(B - X) emission occurs when the spacecraft shuttle engine exhaust species collide with the atmosphere. A study of the reaction of fast O(3P) atoms with HCN under single-collision conditions is reported. The channels active in the hyperthermal energy regime are identified as CN(B 2Sigma(+) - X 2Sigma(+)) and CN(A 2Pi(i) - X 2Sigma(+)) transitions. The experimental B - X vibrational bands fit a synthetic spectrum of CN at a vibrational temperature of 7000 K and a rotational temperature of 2000 K. The CN(B - X) emission is observed when spacecraft shuttle-engine exhaust species collide with the atmosphere.

Orient, O. J.↗
NASA NTRS2015

Qualification of a Multi-Channel Infrared Laser Absorption Spectrometer for Monitoring CO, HCl, HCN, HF, and CO2 Aboard Manned Spacecraft

Monitoring of specific combustion products can provide early-warning detection of accidental fires aboard manned spacecraft and also identify the source and severity of combustion events. Furthermore, quantitative in situ measurements are important for gauging levels of exposure to hazardous gases, particularly on long-duration missions where analysis of returned samples becomes impractical. Absorption spectroscopy using tunable laser sources in the 2 to 5 micrometer wavelength range enables accurate, unambiguous detection of CO, HCl, HCN, HF, and CO2, which are produced in varying amounts through the heating of electrical components and packaging materials commonly used aboard spacecraft. Here, we report on calibration and testing of a five-channel laser absorption spectrometer designed to accurately monitor ambient gas-phase concentrations of these five compounds, with low-level detection limits based on the Spacecraft Maximum Allowable Concentrations. The instrument employs a two-pass absorption cell with a total optical pathlength of 50 cm and a dedicated infrared semiconductor laser source for each target gas. We present results from testing the five-channel sensor in the presence of trace concentrations of the target compounds that were introduced using both gas sources and oxidative pyrolysis (non-flaming combustion) of solid material mixtures.

environmental monitoring↗
NASA NTRS2018

Abundance Measurements of Titan's Stratospheric HCN, HC3N, C3H4, and CH3CN from ALMA Observations

Previous investigations have employed more than 100 close observations of Titan by the Cassini orbiter to elucidate connections between the production and distribution of Titan's vast, organic-rich chemical inventory and its atmospheric dynamics. However, as Titan transitions into northern summer, the lack of incoming data from the Cassini orbiter presents a potential barrier to the continued study of seasonal changes in Titan's atmosphere. In our previous work, we demonstrated that the Atacama Large Millimeter/submillimeter Array (ALMA) is well suited for measurements of Titan's atmosphere in the stratosphere and lower mesosphere (~100 - 500 km) through the use of spatially resolved (beam sizes <1") flux calibration observations of Titan. Here, we derive vertical abundance profiles of four of Titan's trace atmospheric species from the same 3 independent spatial regions across Titan's disk during the same epoch (2012-2015): HCN, HC3N, C3H4, and CH3CN. We find that Titan's minor constituents exhibit large latitudinal variations, with enhanced abundances at high latitudes compared to equatorial measurements; this includes CH3CN, which eluded previous detection by Cassini in the stratosphere, and thus spatially resolved abundance measurements were unattainable. Even over the short 3-year period, vertical profiles and integrated emission maps of these molecules allow us to observe temporal changes in Titan's atmospheric circulation during northern spring. Our derived abundance profiles are comparable to contemporary measurements from Cassini infrared observations, and we find additional evidence for subsidence of enriched air onto Titan's south pole during this time period. Continued observations of Titan with ALMA beyond the summer solstice will enable further study of how Titan's atmospheric composition and dynamics respond to seasonal changes.

Thelen, Alexander E.↗
DOE OSTI2020

Materials Data on HCN by Materials Project

C(CN)2CN2H4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen cyanide molecules, four methane molecules, and four methanediamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HCN by Materials Project

CNH is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules. C2+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a single-bond geometry to one C2+ atom. H1+ is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HCN by Materials Project

CNH is Cyanogen Chloride-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules. C2+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a single-bond geometry to one C2+ atom. H1+ is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗