UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

2018 ◽  
Vol 20 (9) ◽  
pp. 6421-6430 ◽  
Author(s):  
Š. Sršeň ◽  
D. Hollas ◽  
P. Slavíček
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Cross Sections ◽  
Uv Absorption ◽  
Combustion Chemistry ◽  
Uv Absorption Spectra ◽  
Criegee Intermediates ◽  
Ab Initio Theory ◽  
High Level

Criegee Intermediates (CIs) are important intermediates in atmospheric and combustion chemistry. We quantitatively model their UV absorption spectra using ab initio techniques.

scholarly journals Photoabsorption of hydrocarbons in Titan's atmosphere

2009 ◽  
Vol 5 (H15) ◽  
pp. 678-679
Author(s):  
Fabíola P. Magalhães ◽  
Gerardo G. B. de Souza ◽  
Heloisa M. Boechat-Roberty
Keyword(s):  
Energy Loss ◽  
Absorption Spectra ◽  
Electron Energy ◽  
Cross Sections ◽  
Molecular Species ◽  
Uv Absorption ◽  
Synthetic Spectrum ◽  
Uv Absorption Spectra ◽  
Electron Energy Loss ◽  
Electron Energy Loss Spectra

AbstractTitan, the largest satellite of the planet Saturn, has a thick atmosphere which consists of nitrogen (N2) and methane (CH4). In 2004, the Cassini-Huygens mission observed the occultation of two stars through the atmosphere of Titan and measured ultraviolet (UV) absorption spectra. Through these spectra it was possible to identify the molecular species contained in this environment. In the present work, we have simulated a spectrum of this atmosphere using some molecules such as CH4, C2H2, C2H4, C2H6, C4H2, and C6H6. Our cross sections data were experimentally obtained using the electron energy-loss technique, where the electron energy-loss spectra, measured high incident energies and in small scattering angles, are similar to photoabsorption spectra. The comparison of our synthetic spectrum with that measured by Cassini shows that this method is very efficient for identifying molecules as well as estimating abundances.

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

scholarly journals UV-Absorption Spectra of Complexes Between Some Disulfides and Iodine. I.

1969 ◽  
Vol 23 ◽  
pp. 2127-2135 ◽  
Author(s):  
Bengt Nelander ◽  
G. Hagen ◽  
Seija Vesala ◽  
Tarja Aalto ◽  
Per-Erik Werner ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Uv Absorption ◽  
Uv Absorption Spectra

UV and IR Spectral Characteristics of Chloramben in Selected Environments

Weed Science ◽  
1976 ◽  
Vol 24 (1) ◽  
pp. 107-114 ◽  
Author(s):  
V. E. Berkheiser ◽  
J. L. Ahlrichs
Keyword(s):  
Ir Spectra ◽  
Water Content ◽  
Absorption Spectra ◽  
Spectral Characteristics ◽  
Uv Absorption ◽  
Hydration Water ◽  
Carboxyl Group ◽  
Amino Group ◽  
Acid Base ◽  
Uv Absorption Spectra

Ultraviolet (UV) absorption spectra were recorded of chloramben (3-amino-2,5-dichlorobenzoic acid) and selected relatives in solutions of different pH's. From these spectra, the Broensted acid-base properties of chloramben were deduced. Interpretations of solution spectra were applied to UV absorption spectra of chloramben adsorbed onto Ca-montmorillonite at low water content. Infrared (IR) transmittance spectra were recorded of chloramben and selected derivatives in KBr pellets and band assignments were made. Interpretations of these spectra were also applied to IR spectra of chloramben adsorbed onto Ca-montmorillonite at low water content. Both UV and IR measurements indicated that protonation of the amino group occurs and that the carboxyl group of chloramben is strongly hydrogen-bonded to the hydration water of the interlayer cations.

The addition of methanol to Criegee intermediates

2019 ◽  
Vol 21 (32) ◽  
pp. 17760-17771 ◽  
Author(s):  
Gustavo J. R. Aroeira ◽  
Adam S. Abbott ◽  
Sarah N. Elliott ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Experimental Results ◽  
Kinetic Rate ◽  
Criegee Intermediates ◽  
Kinetic Rate Constants ◽  
High Level

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

UV absorption spectra of vibrationally highly excited toluene molecules

1983 ◽  
Vol 78 (9) ◽  
pp. 5351-5357 ◽  
Author(s):  
H. Hippler ◽  
J. Troe ◽  
H. J. Wendelken
Keyword(s):  
Absorption Spectra ◽  
Uv Absorption ◽  
Uv Absorption Spectra
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