Dissociative Electron Capture of Hydrogen-Bonded Hydroxy Groups: Molecular Dynamics and Matrix Isolation ESR Study

2010 ◽  
Vol 83 (3) ◽  
pp. 254-260 ◽  
Author(s):  
Paul H. Kasai
Keyword(s):  
Molecular Dynamics ◽  
Electron Capture ◽  
Matrix Isolation ◽  
Dissociative Electron Capture ◽  
Hydroxy Groups ◽  
Hydrogen Bonded

scholarly journals Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2349 ◽  
Author(s):  
Wei-Hua Wang ◽  
Wen-Ling Feng ◽  
Wen-Liang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Electron Capture ◽  
Atmospheric Chemistry ◽  
Density Functional ◽  
Molecular Complexes ◽  
Dft Method ◽  
Dynamics Simulation ◽  
Oh Radical ◽  
Before And After ◽  
Reduced Density

Both sulfuric acid (H2SO4) and nitrous oxide (N2O) play a central role in the atmospheric chemistry in regulating the global environment and climate changes. In this study, the interaction behavior between H2SO4 and N2O before and after electron capture has been explored using the density functional theory (DFT) method as well as molecular dynamics simulation. The intermolecular interactions have been characterized by atoms in molecules (AIM), natural bond orbital (NBO), and reduced density gradient (RDG) analyses, respectively. It was found that H2SO4 and N2O can form two transient molecular complexes via intermolecular H-bonds within a certain timescale. However, two molecular complexes can be transformed into OH radical, N2, and HSO4− species upon electron capture, providing an alternative formation source of OH radical in the atmosphere. Expectedly, the present findings not only can provide new insights into the transformation behavior of H2SO4 and N2O, but also can enable us to better understand the potential role of the free electron in driving the proceeding of the relevant reactions in the atmosphere.

scholarly journals Dissociative and non-dissociative electron capture by keV diatomic molecular ions from noble gases

2009 ◽  
Vol 194 (10) ◽  
pp. 102019
Author(s):  
Nora G Johnson ◽  
Wania Wolff ◽  
A M Sayler ◽  
J McKenna ◽  
B Gaire ◽  
...  
Keyword(s):  
Electron Capture ◽  
Noble Gases ◽  
Molecular Ions ◽  
Dissociative Electron Capture
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