H2 evolution from H2O via O–H oxidative addition across a 9,10-diboraanthracene
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چکیده
منابع مشابه
Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H2 molecules is among the final steps in the astrochemical reaction network starting from O, O2, and O3. Experimentally it was shown that even at 10 K this reaction occurs on ice surfaces. As the reaction has a high activation energy only atom ...
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The cumulative reaction probability (CRP) (the Boltzmann average of which is the thermal rate constant) has been calculated for the reaction H,+OH++HzO+H in its full (six) dimensionality for total angular momentum J=O. The calculation, which should be the (numerically) exact result for the assumed potential energy surface, was carried out by a direct procedure that avoids having to solve the co...
متن کاملTheoretical study on the difference of OH vibrational spectra between OH- (H2O)3 and OH- (H2O)4.
Theoretical simulations are performed for the vibrational spectra of selected isomers of OH(-)(H(2)O)(3) and OH(-)(H(2)O)(4) clusters to understand the origin of the difference in the experimental OH stretching fundamental spectra between these clusters reported by Robertson et al. [Science, 2003, 299, 1367]. Vibrational excitation energies and intensities are calculated by combining the adiaba...
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The thermal rate constant of the 3D OH + H(2)-->H(2)O + H reaction was computed by using the flux autocorrelation function, with a time-independent square-integrable basis set. Two modes that actively participate in bond making and bond breaking were treated by using 2D distributed Gaussian functions, and the remaining (nonreactive) modes were treated by using harmonic oscillator functions. The...
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ژورنال
عنوان ژورنال: Chemical Communications
سال: 2020
ISSN: 1359-7345,1364-548X
DOI: 10.1039/d0cc05261b