Calculation of absorption and resonance Raman cross sections of ClO2in the gas-phase and in solution: including Duschinsky effects

2009 ◽  
Vol 40 (6) ◽  
pp. 696-702 ◽  
Author(s):  
M. Dehestani
Keyword(s):  
Gas Phase ◽  
Cross Sections ◽  
Resonance Raman

scholarly journals Investigating the Environment-dependent Photophysics of Chlorine Dioxide With Resonance Raman Intensities

1999 ◽  
Vol 19 (1-4) ◽  
pp. 305-309
Author(s):  
Anthony P. Esposito ◽  
Catherine E. Foster ◽  
Philip J. Reid
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Chlorine Dioxide ◽  
Resonance Raman ◽  
Structural Evolution ◽  
Reaction Dynamics ◽  
Intensity Analysis ◽  
Normal Coordinates ◽  
Raman Intensities ◽  
Asymmetric Stretch

The condensed-phase excited-state reaction dynamics of chlorine dioxide are investigated using resonance Raman intensity analysis. Absolute Raman intensities are measured on resonance with the 2B2–2A2 electronic transition and used to establish the excited-state structural evolution which occurs on the 2A2 surface following photoexcitation. Analysis of the intensities demonstrates that excited-state relaxation occurs along all three normal coordinates; however, only modest evolution is observed along the asymmetric stretch. This limited relaxation stands in contrast to the extensive motion along this coordinate in the gas phase. It is proposed that the initial excited-state structural relaxation serves to define the symmetry of the reaction coordinate and thus the mechanism of Cl production following photolysis of OClO.

Absolute photodissociation cross sections of gas phase sodium chloride at room temperature

1986 ◽  
Vol 84 (8) ◽  
pp. 4378-4384 ◽  
Author(s):  
J. A. Silver ◽  
D. R. Worsnop ◽  
A. Freedman ◽  
C. E. Kolb
Keyword(s):  
Sodium Chloride ◽  
Gas Phase ◽  
Cross Sections ◽  
Room Temperature

Mass Spectrometric Studies of Physical, Thermochemical and Reactive Properties of Xenon Fluorides, Xenon Oxides and Xenon Oxyfluorides

2002 ◽  
Vol 8 (3) ◽  
pp. 233-246 ◽  
Author(s):  
Vladislav V. Zelenov ◽  
Elena V. Aparina ◽  
Alexander V. Loboda ◽  
Alexander S. Kukui ◽  
Alexander F. Dodonov ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Impact ◽  
Cross Sections ◽  
Impact Ionization ◽  
Saturated Vapor ◽  
Electron Impact Ionization ◽  
Binding Energies ◽  
Ionization Mass ◽  
Vapor Pressures ◽  
Gas Phase Reactions

Using a reactor with a flowing diffusion cloud coupled to a high-resolution, low-energy electron-impact ionization mass spectrometer, mechanistic, kinetic and thermochemical characteristics of gas-phase reactions with the participation of charged and neutral xenon oxides, xenon fluorides and xenon oxyfluorides have been investigated. Ionization energies for XeF, XeF2, XeF4, XeO3, XeO4, XeOF4 molecules and appearance energies for the ions formed from these molecules were obtained. Based on experimental and reference data, the enthalpies of XeO3 and XeOF4 formation were refined and a number of binding energies in the parent and fragment ions were calculated. For electron-impact ionization, the ionization cross-sections for Xe, XeF2, XeF4 and XeOF4 proved to correlate with a semi-empirical principle of full ionization. Based on the temperature dependencies of saturated vapor pressures for XeO4, XeOF4 and XeO2F2, their enthalpies of evaporation, sublimation and melting were determined. The mechanisms of gas-phase reactions between H atoms and neutral XeF2, XeF4, XeF6, XeO4 and XeOF4 were studied.

scholarly journals Electron-Induced Chemistry in the Condensed Phase

Atoms ◽  
2019 ◽  
Vol 7 (1) ◽  
pp. 33
Author(s):  
Jan Hendrik Bredehöft
Keyword(s):  
Gas Phase ◽  
Cross Sections ◽  
Condensed Phase ◽  
Theoretical Understanding ◽  
The Past ◽  
Long Time ◽  
The Difference ◽  
Molecule Interactions ◽  
Multi Body ◽  
Molecule Interaction

Electron–molecule interactions have been studied for a long time. Most of these studies have in the past been limited to the gas phase. In the condensed-phase processes that have recently attracted attention from academia as well as industry, a theoretical understanding is mostly based on electron–molecule interaction data from these gas phase experiments. When transferring this knowledge to condensed-phase problems, where number densities are much higher and multi-body interactions are common, care must be taken to critically interpret data, in the light of this chemical environment. The paper presented here highlights three typical challenges, namely the shift of ionization energies, the difference in absolute cross-sections and branching ratios, and the occurrence of multi-body processes that can stabilize otherwise unstable intermediates. Examples from recent research in astrochemistry, where radiation driven chemistry is imminently important are used to illustrate these challenges.

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