Computational UV Spectra for Amorphous Solids of Small Molecules

2021 ◽  
Author(s):  
Austin Michael Wallace ◽  
Ryan C. Fortenberry
Keyword(s):  
Carbon Dioxide ◽  
Interstellar Medium ◽  
Small Molecules ◽  
Gas Phase ◽  
Amorphous Solids ◽  
Uv Spectra ◽  
Ammonia Water ◽  
Gas Phase Molecules ◽  
High Level

Ices in the interstellar medium largely exist as amorphous solids composed of small molecules including ammonia, water, and carbon dioxide. Describing gas-phase molecules can be readily accomplished with current high-level...

Zur Elektronenstruktur der Thiokumulene / The Electronic Structure of Thiocumulenes

1973 ◽  
Vol 28 (3-4) ◽  
pp. 188-195 ◽  
Author(s):  
Jürgen Kroner ◽  
Walter Strack ◽  
Florian Holsboer ◽  
Wolfgang Kosbahn
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Sulfur Dioxide ◽  
Gas Phase ◽  
Substituent Effects ◽  
Uv Spectra ◽  
Binding Energies ◽  
X Ray ◽  
The Core ◽  
Ci Calculations

The He(I) photoelectron(PE) spectra, the core binding energies according to X-ray photoelectron(ESCA) spectra, and the gas phase far UV spectra of the bent cumulenes sulfur dioxide, N-tert-butylsulnnylamine, and di-tert-butylsulfurdiimide are presented. The PE spectra are discussed by comparing them to those of the linear carbon analogues as carbon dioxide, tert-butylisocyanate and di-tert-butylcarbodiimide. Modified CNDO-CI calculations give satisfying interpretations of the substituent effects.

scholarly journals Pathways to Detection of Strongly-Bound Inorganic Species: The Vibrational and Rotational Spectral Data of AlH2OH, HMgOH, AlH2NH2, and HMgNH2

2021 ◽  
Vol 8 ◽  
Author(s):  
Alexandria G. Watrous ◽  
Megan C. Davis ◽  
Ryan C. Fortenberry
Keyword(s):  
Small Molecules ◽  
Gas Phase ◽  
Spectral Data ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydroxyl Group ◽  
Phase Synthesis ◽  
Inorganic Species ◽  
Polycyclic Aromatic ◽  
High Level

Small, inorganic hydrides are likely hiding in plain sight, waiting to be detected toward various astronomical objects. AlH2OH can form in the gas phase via a downhill pathway, and the present, high-level quantum chemical study shows that this molecule exhibits bright infrared features for anharmonic fundamentals in regions above and below that associated with polycyclic aromatic hydrocarbons. AlH2OH along with HMgOH, HMgNH2, and AlH2NH2 are also polar with AlH2OH having a 1.22 D dipole moment. AlH2OH and likely HMgOH have nearly unhindered motion of the hydroxyl group but are still strongly bonded. This could assist in gas phase synthesis, where aluminum oxide and magnesium oxide minerals likely begin their formation stages with AlH2OH and HMgOH. This work provides the spectral data necessary to classify these molecules such that observations as to the buildup of nanoclusters from small molecules can possibly be confirmed.

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

2019 ◽  
Author(s):  
Madhumita Rano ◽  
Sumanta K Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Triplet State ◽  
Small Molecules ◽  
In Silico ◽  
Qualitative Agreement ◽  
Rational Design ◽  
Polyaromatic Hydrocarbons ◽  
Spin Hamiltonian ◽  
Spin Frustration ◽  
Computationally Efficient ◽  
High Level

<div>Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.</div>

Application of Disk Aerators to Recarbonation of Alkaline Wastewater from Wet Gasification of Carbide

1991 ◽  
Vol 24 (7) ◽  
pp. 277-284 ◽  
Author(s):  
E. Gomólka ◽  
B. Gomólka
Keyword(s):  
Carbon Dioxide ◽  
Liquid Phase ◽  
Gas Phase ◽  
Flue Gas ◽  
Carbonic Acid ◽  
Low Cost ◽  
Flue Gases ◽  
Carbon Dioxide Content ◽  
Patent Claim ◽  
Phase Dispersion

Whenever possible, neutralization of alkaline wastewater should involve low-cost acid. It is conventional to make use of carbonic acid produced via the reaction of carbon dioxide (contained in flue gases) with water according to the following equation: Carbon dioxide content in the flue gas stream varies from 10% to 15%. The flue gas stream may either be passed to the wastewater contained in the recarbonizers, or. enter the scrubbers (which are continually sprayed with wastewater) from the bottom in oountercurrent. The reactors, in which recarbonation occurs, have the ability to expand the contact surface between gaseous and liquid phase. This can be achieved by gas phase dispersion in the liquid phase (bubbling), by liquid phase dispersion in the gas phase (spraying), or by bubbling and spraying, and mixing. These concurrent operations are carried out during motion of the disk aerator (which is a patent claim). The authors describe the functioning of the disk aerator, the composition of the wastewater produced during wet gasification of carbide, the chemistry of recarbonation and decarbonation, and the concept of applying the disk aerator so as to make the wastewater fit for reuse (after suitable neutralization) as feeding water in acetylene generators.

scholarly journals Abundances in the Gaseous Galactic Halo

1998 ◽  
Vol 11 (1) ◽  
pp. 86-89
Author(s):  
Ulysses J. Sofia
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
High Velocity ◽  
Galactic Halo ◽  
Solar Neighborhood ◽  
Local Interstellar Medium ◽  
The Galaxy ◽  
Metal Abundances ◽  
High Velocity Clouds

Abstract The well measured gas-phase abundances in the low halo suggest that this region of the Galaxy has total (gas plus dust) metal abundances which are close to those in the solar neighborhood. The gas-phase abundances in the halo are generally higher than those seen in the disk, however, this affect is likely due to the destruction of dust in the halo clouds. Observations of high velocity clouds (HVCs) in the halo suggest that these clouds have metal abundances which are substantially lower than those measured for the local interstellar medium. These determinations, however, are often of lower quality than those for the low halo because of uncertainties in the hydrogen abundances along the sightlines, in the incorporation of elements into dust, and in the partial ionization of the clouds.

Gas phase interaction with catalytic oxidation reactions

1972 ◽  
Vol 326 (1565) ◽  
pp. 215-227 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Maleic Anhydride ◽  
Catalytic Oxidation ◽  
Gas Phase ◽  
Major Part ◽  
Oxidation Reactions ◽  
Mixed Gas ◽  
Kinetics Of ◽  
Oxidation Of Benzene ◽  
Homogeneous Decomposition

Studies of the catalytic oxidation of benzene to maleic anhydride and carbon dioxide over vanadia/molybdena catalysts show that the major part of the reaction involves interacting gas and gas-solid processes. The results are consistent with a mechanism in which a benzeneoxygen adduct is formed catalytically, desorbs and then reacts to give maleic anhydride entirely in the gas phase. On the basis of this proposed mechanism, the kinetics of individual reactions have been investigated in some depth. The over-oxidation of maleic anhydride has been found to be not significant under the conditions of reaction. The kinetic relationships governing the homogeneous decomposition of the adduct and the oxidation of the adduct to maleic anhydride and to carbon dioxide have been established. The results show that essentially all of the anhydride originates from mixed gas-solid/gas reaction while substantial amounts of carbon dioxide are produced entirely catalytically.

scholarly journals SOME INSIGHTS INTO FORMAMIDE FORMATION THROUGH GAS-PHASE REACTIONS IN THE INTERSTELLAR MEDIUM

2013 ◽  
Vol 780 (2) ◽  
pp. 181 ◽  
Author(s):  
Pilar Redondo ◽  
Carmen Barrientos ◽  
Antonio Largo
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
Gas Phase Reactions

On the formation of the carbon dioxide anion radical CO2− · in the gas phase

1999 ◽  
Vol 185-187 ◽  
pp. 25-35 ◽  
Author(s):  
Detlef Schröder ◽  
Christoph A Schalley ◽  
Jeremy N Harvey ◽  
Helmut Schwarz
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
Anion Radical
Sign in / Sign up

Export Citation Format

Share Document