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Showing 1 to 5 of 5 for “"hydronium ion"”.
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Hydronium ion and water interactions with SiOSi, SiOAl, and AlOAl tetrahedral linkages
… The calculated electronic energy for the reaction H₆Si₂O₇ + H₈Al₂O₇ = 2H₇SiAlO₇ is positive (ca. + 20 kJ mol⁻¹). This result docs not adequately model the "aluminum avoidance rule," but the value is closer than previous calculations performed on energy optimized molecules (which gave ΔE = - 484 …
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Measurement of Proton Transfer Reaction Rates in a Microwave Cavity Discharge Flowing Afterglow
<p>The reaction rate coefficients between the hydronium ion and the molecules ethene (<em>C<sub>2</sub>H<sub>4</sub></em>), propene (<em>C<sub>3</sub>H<sub>6</sub></em>), 1-butene (<em>C<sub>4</sub>H<sub>8</sub></em>) and hydrogen sulfide (<em>H<sub>2</sub>S</em>) were measured at 296 K. The …
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Electron- and ion-conducting metal-organic frameworks
… and understanding the electronic or ionic behavior of electron- or ion-conducting metal-organic frameworks (MOFs). Chapter 1 gives a general introduction for electron- or ion-conducting MOFs, including a review of the reported materials exhibiting such behavior. Chapter 2 describes …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
Density functional theory is the most commonly used computational tool to study properties of solids and molecules. Self-interaction error, that arises due to improper cancellation of the self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of …
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Drift Tube Ion Mobility Measurements for Thermochemistry, Kinetics and Polymerization of Cluster Ions
In this work, the Drift Tube Ion Mobility technique is used to study the hydrophobic hydration and solvation of organic ions and measure the thermochemistry and kinetics of ion-molecule reactions. Furthermore, an exploratory study of the intracluster polymerization of isoprene will be presented and …