The Interpretation of the EPR Spectra of the Amorphous State of Group VIB Hydride Radicals by Means of the Gas-phase Data

1971 ◽  
Vol 44 (8) ◽  
pp. 2056-2062 ◽  
Author(s):  
Yashige Kotake ◽  
Mitsuo Ono ◽  
Keiji Kuwata
Keyword(s):  
Gas Phase ◽  
Amorphous State ◽  
Epr Spectra ◽  
Phase Data

The vibrational force field of diazirine from gas phase data and from ab initio calculations

1994 ◽  
Vol 320 ◽  
pp. 107-123 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Alberto Gambi ◽  
Manfred Winnewisser
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Data

scholarly journals Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

2019 ◽  
Vol 21 (24) ◽  
pp. 12798-12805 ◽  
Author(s):  
Sana Habka ◽  
Thibaut Very ◽  
Jeremy Donon ◽  
Vanesa Vaquero-Vara ◽  
Benjamin Tardivel ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Gas Phase ◽  
Ion Pairs ◽  
Phase Data

Ion pairs between sodium and acetate are evidenced by IR spectroscopy in solution with the help of gas phase data and simulations.

Computational Determination of Heats of Formation of Energetic Compounds

1995 ◽  
Vol 418 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Group ◽  
Solid Phase ◽  
Heats Of Formation ◽  
Energetic Compounds ◽  
Phase Data ◽  
Heats Of Vaporization ◽  
Group Effects

AbstractA recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted.

An amorphous-to-amorphous transition in Ni–Zr–B alloys as probed by hydrogen storage

1988 ◽  
Vol 3 (6) ◽  
pp. 1349-1354
Author(s):  
J. H. Harris ◽  
W. A. Curtin
Keyword(s):  
Hydrogen Storage ◽  
Gas Phase ◽  
Hydrogen Absorption ◽  
Structural Transition ◽  
Alloy System ◽  
Absorption Properties ◽  
Amorphous Phases ◽  
Phase Data ◽  
A Site ◽  
Storage Properties

The hydrogen occupation characteristics of the ternary amorphous alloy system Ni–Zr–B are investigated using gas-phase and electrochemical hydrogen-absorption techniques. Boron concentrations of as little as 1% are observed to cause large changes in the hydrogen storage properties relative to the binary Ni–Zr. Generalizations of a site statistical model, which accurately accounted for H storage in thebinary Ni–Zr and is based on tetrahedral interstitial hydrogen sites, cannot account for the hydrogen absorption properties of the boron-containing alloys, suggesting a structural transition between two amorphous phases induced by only 1% boron. A simple model in which the new amorphous phase stores H in higher-coordinated interstitial sites is shown to be consistent with the electrochemical and gas-phase data.

scholarly journals Secondary organic aerosol (SOA) formation from reaction of isoprene with nitrate radicals (NO<sub>3</sub>)

2008 ◽  
Vol 8 (14) ◽  
pp. 4117-4140 ◽  
Author(s):  
N. L. Ng ◽  
A. J. Kwan ◽  
J. D. Surratt ◽  
A. W. H. Chan ◽  
P. S. Chhabra ◽  
...  
Keyword(s):  
Gas Phase ◽  
Secondary Organic Aerosol ◽  
Organic Aerosol ◽  
Organic Nitrates ◽  
Peroxy Radicals ◽  
Formation Pathway ◽  
Nitrate Radicals ◽  
Dry Conditions ◽  
Phase Data ◽  
A Minor

Abstract. Secondary organic aerosol (SOA) formation from the reaction of isoprene with nitrate radicals (NO3) is investigated in the Caltech indoor chambers. Experiments are performed in the dark and under dry conditions (RH&amp;lt10%) using N2O5 as a source of NO3 radicals. For an initial isoprene concentration of 18.4 to 101.6 ppb, the SOA yield (defined as the ratio of the mass of organic aerosol formed to the mass of parent hydrocarbon reacted) ranges from 4.3% to 23.8%. By examining the time evolutions of gas-phase intermediate products and aerosol volume in real time, we are able to constrain the chemistry that leads to the formation of low-volatility products. Although the formation of ROOR from the reaction of two peroxy radicals (RO2) has generally been considered as a minor channel, based on the gas-phase and aerosol-phase data it appears that RO2+RO2 reaction (self reaction or cross-reaction) in the gas phase yielding ROOR products is a dominant SOA formation pathway. A wide array of organic nitrates and peroxides are identified in the aerosol formed and mechanisms for SOA formation are proposed. Using a uniform SOA yield of 10% (corresponding to Mo≅10 μg m−3), it is estimated that ~2 to 3 Tg yr−1 of SOA results from isoprene+NO3. The extent to which the results from this study can be applied to conditions in the atmosphere depends on the fate of peroxy radicals in the nighttime troposphere.

Reactivity of Organic Halides toward the Mobile Electron in Methyltetrahydrofuran Glass

1972 ◽  
Vol 50 (16) ◽  
pp. 2702-2704 ◽  
Author(s):  
Noriyuki Kato ◽  
Kenji Fueki ◽  
Zen-ichiro Kuri
Keyword(s):  
Gas Phase ◽  
Electron Capture ◽  
Cross Section ◽  
Glassy Matrix ◽  
Heat Of Reaction ◽  
Electron Capture Cross Section ◽  
Organic Halides ◽  
Mobile Electron ◽  
Relative Electron ◽  
Phase Data

The relative reactivity of a number of organic halides with the mobile electron produced in γ-irradiated methyltetrahydrofuran glass at 77 °K has been studied by a scavenger competition kinetics. It has been found that for the organic halides there exists a correlation between the relative electron capture cross section in the glassy matrix and the heat of reaction for dissociative electron capture estimated from gas phase data.

scholarly journals Detection of the Buckminsterfullerene Cation (C60+) in Space

2013 ◽  
Vol 9 (S297) ◽  
pp. 203-207 ◽  
Author(s):  
O. Berné ◽  
G. Mulas ◽  
C. Joblin
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
Laboratory Data ◽  
Infrared Emission ◽  
Diffuse Interstellar Bands ◽  
Proposal A ◽  
Significant Step ◽  
Chemistry Calculation ◽  
Vibrational Bands ◽  
Phase Data

AbstractIn the early 90's, C60+ was proposed as the carrier of two diffuse interstellar bands (DIBs) at 9577 and 9632 Å, but a firm identification still awaits gas-phase spectroscopic data. Neutral C60, on the other hand, was recently detected through its infrared emission bands in the interstellar medium and evolved stars. In this contribution, we present the detection of C60+ through its infrared vibrational bands in the NGC 7023 nebula, based on spectroscopic observations with the Spitzer space telescope, quantum chemistry calculation, and laboratory data from the literature. This detection supports the idea that C60+ could be a DIB carrier, and provides robust evidence that fullerenes exist in the gas-phase in the interstellar medium. Modeling efforts to design specific observations, combined with new gas-phase data, will be essential to confirm this proposal. A definitive attribution of the 9577 and 9632 Å DIBs to C60+ would represent a significant step forward in the field.

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