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All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Clay-mediated reactions of HCN oligomers - The effect of the oxidation state of the clay

Montmorillonite clays which contain Fe(III) inhibit the oligomerization of aqueous solutions of HCN. The inhibitory effect is due to the rapid oxidation of diaminomaleonitrile, a key intermediate in HCN oligomerization, by the Fe(III) incorporated into the aluminosilicate lattice of the clay. The Fe(III) oxidizes diaminomaleonitrile to diiminosuccinonitrile, a compound which is rapidly hydrolyzed to HCN and oxalic acid derivatives. Diaminomaleonitrile is not oxidized when Fe(III) in the montmorillonite is reduced with hydrazine. The oxidation state of the clay is an important variable in experiments designed to simulate clay catalysis on the primitive earth.

Ferris, J. P.↗
NASA NTRS1982

The vacuum ultraviolet spectra of HCN, C2N2, and CH3CN

Quantitative vacuum ultraviolet absorption spectra for HCN, C2N2, and CH3CN have been obtained over the wavelength range 60-160 nm. Where comparison is possible, the measurements of the absorption coefficients for HCN and C2N2 are consistent with previous studies. Because of the superior resolution of this work (0.05 nm), vibrational assignments in the valence and Rydberg transitions of HCN have been extended while higher members of the Rydberg series in CH3CN have been identified.

Nuth, J. A.↗
NASA NTRS1983

HCN formation on Jupiter - The coupled photochemistry of ammonia and Acetylene

HCN formation in the upper troposphere and lower stratosphere of Jupiter is presently modeled in terms of UV pyrolysis of the C2H5N isomer aziridine, which is a product of the NH2 and C2H3 radicals that originate from ammonia photolysis and the addition of H atoms to acetylene, respectively. The sensitivity of the HCN column density to the individual rate constants and the eddy diffusion coefficient profile is considered, along with the possibility that additional HCN-yielding pathways may exist. Both ammonia and phosphine are strongly depleted by photolysis.

Kaye, J. A.↗
NASA NTRS1984

An aperture synthesis map of HCN emission close to W3 IRS 4

W3 has been observed in the J = 1-0 transition of HCN with the millimeter-wave interferometer at the Hat Creek Observatory with a resolution of 11.5 by 11.1 arcsec. The HCN emission is detected in an isolated cloud with a diameter of 40 arcsec. The cloud is located to the south of IRS 4 and the compact H II region C and coincides with the western far-IR cloud mapped at 400 microns by Jaffe (1983). The total mass of the cloud is estimated to be in the range 250-2500 solar masses. No HCN emission was detected around IRS 5, the location of the other 400 micron peak. Also, no evidence for a new (heretofore undetected at other wavelengths), young main-sequence star earlier than B0 was found in the new continuum map at 3 mm.

Wright, M. C. H.↗
NASA NTRS1987

New CO and HCN sources associated with IRAS carbon stars

Emission of CO and HCN was detected in 22 out of a sample of 53 IRAS sources classified as unidentified carbon-rich objects. The sample was selected according to the presence of the silicon carbide feature as revealed by low-resolution spectra. The molecular line widths indicate that the CO and HCN emission arises from the circumstellar envelopes of very highly evolved stars undergoing mass loss. The visible stars tend to be deficient in CO as compared with unidentified sources. Most the detected CO and HCN IRAS stars are distinct and thick-shelled objects, but their infrared and CO luminosities are similar to those of IRC + 102156 AFGL and IRC-CO evolved stars. The 12 micron flux seems to be a good indicator of the distance, hence a guide for molecular searches.

NGUYEN-Q-RIEU↗
NASA NTRS1987

Electric discharge synthesis of HCN in simulated Jovian atmospheres

Corona discharge is presently considered as a possible source of the HCN detected in the Jovian atmosphere at 2.2 x 10 to the -7th moles/sq cm column density, for the cases of gas mixtures containing H2, CH4, and NH3, with H2/CH4 ratios from 4.4 to 1585. A 3:1 ratio of corona discharge to lightning energy similar to that of the earth is applied to Jupiter. Depending on the lightning energy available on Jupiter and the eddy diffusion coefficients in the synthesis region, HCN column densities generated by corona discharge could account for about 10 percent of the HCN observed.

Stribling, Roscoe↗
NASA NTRS1991

The structure and energetics of the HCN-HNC transition state

The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single- and double-excitation coupled-cluster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction with large atomic natural orbital basis sets containing g-type basis functions on the heavy atoms and f-type functions on hydrogen. The most reliable structure obtained for the transition state has bond distances of 1.194, 1.188, and 1.389 A for r(CN), r(CH), and r(NH), respectively. Including a correction for zero-point vibrational energies, the transition state is predicted to be 44.6 + or - 1.0 kcal/mol above the HCN isomer, while HNC is predicted to be 14.4 + or - 1.0 kcal/mol above HCN. The latter value is in excellent agreement with the most recent experimental determination (14.8 + or - 2.0 kcal/mol).

Lee, Timothy J.↗
NASA NTRS1992

Comet outbursts and polymers of HCN

Dramatic cometary outbursts have been noted by observers for many years. These outbursts can sometimes increase the apparent brightness of a comet up to 9 mag and release energy on the order of 10 exp 19 ergs. A number of mechanisms have been suggested for outburst activity; however, none has been generally accepted. HCN is a known constituent of both interstellar icy grain mantles and cometary nuclei, and HCN polymers have been postulated to exist on the dark surface of comets such as P/Halley. Since polymerization is a strongly exothermic process, we investigate the possibility that HCN polymerization can provide the energy needed for outbursts. Polymerization may be continuing in the inhomogeneous interior of comets. In addition, the reactive CN groups in these oligomers can be hydrolyzed and may contribute to CO2 and CO pressure buildup in the interior of comets.

Rettig, Terrence W.↗
NASA NTRS1993

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10,472 +/- 5, and 2051 +/-10/cm for omega1, omega2, and omega3, respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental v(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗
NASA NTRS1993

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗
NASA NTRS2007

Satellite Boreal Measurements over Alaska and Canada During June-July 2004: Simultaneous Measurements of Upper Tropospheric CO, C2H6, HCN, CH3Cl, CH4, C2H2, CH2OH, HCOOH, OCS, and SF6 Mixing Ratios

Simultaneous ACE (Atmospheric Chemistry Experiment) upper tropospheric CO, C2H6, HCN, CH3Cl, CH4 , C2H2 , CH30H, HCOOH, and OCS measurements show plumes up to 185 ppbv (10 (exp -9) per unit volume) for CO, 1.36 ppbv for C2H6, 755 pptv (10(exp -12) per unit volume) for HCN, 1.12 ppbv for CH3C1, 1.82 ppmv, (10(exp -6) per unit volume) for CH4, 0.178 ppbv for C2H2, 3.89 ppbv for CH30H, 0.843 ppbv for HCOOH, and 0.48 ppbv for OCS in western Canada and Alaska at 50 deg N-68 deg N latitude between 29 June and 23 July 2004. Enhancement ratios and emission factors for HCOOH, CH30H, HCN, C2H6, and OCS relative to CO at 250-350 hPa are inferred from measurements of young plumes compared with lower mixing ratios assumed to represent background conditions based on a CO emission factor derived from boreal measurements. Results are generally consistent with the limited data reported for various vegetative types and emission phases measured in extratropical forests including boreal forests. The low correlation between fire product emission mixing ratios and the S176 mixing ratio is consistent with no significant SF6 emissions from the biomass fires.

Rinsland, Curtis P.↗
NASA NTRS2026

CH3OH and HCN in Interstellar Comet 3I/ATLAS Mapped with the ALMA Atacama Compact Array: Distinct Outgassing Behaviors and a Remarkably High CH3OH/HCN Production Rate Ratio

We report the detection of methanol (CH3OH) toward interstellar comet 3I/ATLAS using the At-acama Compact Array of the Atacama Large Millimeter/Submillimeter Array (ALMA) on UT 2025 August 28, September 18 and 22, and October 1, and of hydrogen cyanide (HCN) on September 12 and 15. These observations spanned pre-perihelion heliocentric distances (r H ) of 2.6 – 1.7 au. The molecules showed outgassing patterns distinct from one another, with HCN production being depleted in the sunward hemisphere of the coma, whereas CH3OH was enhanced in that direction. Statistical analysis of molecular scale lengths in 3I/ATLAS indicated that CH3OH included production from coma sources at Lp > 258 km at 99% confidence. However low signal-to-noise on long baselines, which sample emission on small spatial scales closest to the nucleus, prevented definitively ruling out CH3OH as purely a parent species. In contrast, HCN production was indistinguishable from direct nucleus sublimation. The CH3OH production rate increased sharply from August through October, including an uptick near the inner edge of the H2O sublimation zone at rH = 2 au. Compared to comets measured to date at radio wavelengths, the derived CH3OH/HCN ratios in 3I/ATLAS of 124+30−34 and 79+11−14on September 12 and 15, respectively, are among the most enriched values measured in any comet, surpassed only by anomalous solar system comet C/2016 R2 (PanSTARRS)

Comae↗
NASA NTRS1974

Biomolecules from HCN

It has been suggested by Sanchez et al. (1967) that HCN might have been one of the more important precursors of biological molecules on the primitive earth. Studies were conducted to determine the mechanisms involved in HCN oligomerizations in dilute aqueous solutions and to identify the compounds which are produced in these oligomerization mixtures. Indirect evidence for the formation of cyanate was obtained along with direct evidence for the formation of citrulline, aspartic acid, and orotic acid.

Ferris, J. P.↗
NASA NTRS1975

CO, CS, and HCN in a clustering of reflection nebulae in Monoceros

Observations are reported of the 2.6-mm line of CO from an extended region in Monoceros containing a complex of dust clouds as well as a group of reflection nebulae (Mon R2) and where a source of relatively strong millimeter emission from CS and HCN has been found. Lower limits are obtained for the CO and H2 column densities in this region, and five CO emission peaks are identified, each of which is approximately coincident with at least one reflection nebula. Around the position of the strongest peak, extended emission is observed from CS and HCN, suggesting the existence of a rotating core with an H2 density which corresponds to a mass of 5500 solar masses. The CO profiles in the direction of the strongest peak appear to show self-absorption, which may indicate a collapsing cloud.

Kutner, M. L.↗
NASA NTRS1977

Some speculations about the origin of the high speed HCN jets in Comet Kohoutek /1973f/

The origin of the high-speed HCN jets observed in Comet Kohoutek (1973f) is considered. It is argued that the occurrence of these jets with Doppler shifts corresponding to velocities of approximately 3-5 km/s with respect to the nucleus cannot be explained in terms of either explosive outbursts of trapped sub-surface volatiles, highly exothermic chemical reactions involving free radicals, or the outward expansion of the cometary atmosphere with additional heating. Instead, acceleration of the precursor ions of HCN by energetic electrons in the ionospheric current sheets or current arcs is suggested to play an important role.

Ip, W.-H.↗
NASA NTRS1981

A search for millimeter-wave emission from HCN and other molecules in Comet Bradfield /1979l/

Limits on column densities and production rates are derived in light of negative results from a search for HCN, CS, and CH3OH millimeter-wave emissions, along with two unidentified lines observed in Comet Kohoutek (1973 XII), from Comet Bradfield (1979l) after perihelion passage. In the case of HCN, the production rate is found to be lower than that reported for Comet Kohoutek even upon scaling of measurements relative to the observed OH emission from each comet.

Ekelund, L.↗
NASA NTRS1987

Stratospheric distribution of HCN from far infrared observations

Far infrared limb thermal emission measurements of the earth's stratosphere were made with a high resolution spectrometer on a balloon payload launched from Palestine, TX, on Oct. 5, 1982. Several limb sequences of a portion of the observed spectra have been analyzed for retrieval of the stratospheric HCN profile from a number of spectral lines in the 32 to 56 cm region. The mixing ratio profile in the 20 to 37 km altitude range has been retrieved with 2-sigma uncertainties of about 4-5 km. The HCN volume mixing ratio is found to be about 139 pptv at 20 km, 127 pptv at 25 km, and increasing to 172 pptv at 37 km. The results are compared with measurements by other groups and with photochemical model calculations reported in the literature.

Abbas, M. M.↗