Calculated rate constants of the chemical reactions involving the main byproducts SO2F, SOF2, SO2F2 of SF6 decomposition in power equipment
SF 6 is widely used in electrical equipment as an insulating gas. In the presence of an
electric arc, partial discharge (PD) or spark, SF 6 dissociation products (such as SF 2, SF 3 …
electric arc, partial discharge (PD) or spark, SF 6 dissociation products (such as SF 2, SF 3 …
Theoretical study of the neutral decomposition of SF6 in the presence of H2O and O2 in discharges in power equipment
In the presence of H 2 O and O 2, the dissociation products of SF 6 will decompose to form
several main stable byproducts (ie SOF 2, SOF 4 and SO 2 F 2) in an electrical discharge …
several main stable byproducts (ie SOF 2, SOF 4 and SO 2 F 2) in an electrical discharge …
On the proper use of the Bigeleisen–Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants
Q Liu, JA Tossell, Y Liu - Geochimica et Cosmochimica Acta, 2010 - Elsevier
The Bigeleisen–Mayer equation has been the theoretical corner-stone of stable isotope
geochemistry for decades. It is necessary to use harmonic frequencies to justify several of …
geochemistry for decades. It is necessary to use harmonic frequencies to justify several of …
Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
A recently developed strategy for the computation at affordable cost of reliable barrier
heights ruling reactions in the gas phase (junChS,[Barone, V.; J. Chem. Theory Comput …
heights ruling reactions in the gas phase (junChS,[Barone, V.; J. Chem. Theory Comput …
[HTML][HTML] Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH+ CH4→ H2O+ CH3 reaction
A globally accurate full-dimensional potential energy surface (PES) for the OH+ CH 4→ H 2
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …
The Minnesota density functionals and their applications to problems in mineralogy and geochemistry
Y Zhao, DG Truhlar - Rev. Mineral. Geochem, 2010 - degruyter.com
Quantum mechanical electronic structure calculations are playing an increasingly useful role
in many areas of mineralogy and geochemistry. This review introduces the density functional …
in many areas of mineralogy and geochemistry. This review introduces the density functional …
Computational Study on the Photolysis of BrHgONO and the Reactions of BrHgO• with CH4, C2H6, NO, and NO2: Implications for Formation of Hg(II) Compounds …
KT Lam, CJ Wilhelmsen, AC Schwid… - The Journal of …, 2019 - ACS Publications
Global models suggest BrHgONO to be the major Hg (II) species initially formed in
atmospheric oxidation of Hg (0) in most of the atmosphere, but its atmospheric fate has not …
atmospheric oxidation of Hg (0) in most of the atmosphere, but its atmospheric fate has not …
Transition-State Geometry Measurements from 13C Isotope Effects. The Experimental Transition State for the Epoxidation of Alkenes with Oxaziridines
JS Hirschi, T Takeya, C Hang… - Journal of the American …, 2009 - ACS Publications
We here suggest and evaluate a methodology for the measurement of specific interatomic
distances from a combination of theoretical calculations and experimentally measured 13C …
distances from a combination of theoretical calculations and experimentally measured 13C …
Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction
YV Suleimanov, J Espinosa-Garcia - The Journal of Physical …, 2016 - ACS Publications
Thermal rate constants and several kinetic isotope effects were evaluated for the OH+ CH4
hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular …
hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular …
Benchmark ab initio characterization of the abstraction and substitution pathways of the OH+ CH 4/C 2 H 6 reactions
B Gruber, G Czakó - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
We report a comprehensive ab initio investigation of the OH+ CH4/C2H6 reactions using a
high-level composite approach based on CCSD (T)-F12b/aug-cc-pVTZ geometries and …
high-level composite approach based on CCSD (T)-F12b/aug-cc-pVTZ geometries and …