A comparison of DLPNO-CCSD (T) and CCSD (T) method for the determination of the energetics of hydrogen atom transfer reactions
We have assessed the accuracy of the DLPNO-CCSD (T) method against the CCSD (T)
method in determining the barrier heights and reaction energetics for a series of hydrogen …
method in determining the barrier heights and reaction energetics for a series of hydrogen …
Highly accurate CCSDT (Q)/CBS reaction barrier heights for a diverse set of transition structures: Basis set convergence and cost-effective approaches for estimating …
A Karton - The Journal of Physical Chemistry A, 2019 - ACS Publications
The ability to accurately calculate reaction barrier heights is of central importance to many
areas of chemistry. We report an extensive study examining the basis set convergence of …
areas of chemistry. We report an extensive study examining the basis set convergence of …
HO 2˙ as a potential reactant for the bimolecular reaction of tert-butoxy radicals in the atmosphere
Alkoxy radicals are key intermediates in the atmospheric degradation of volatile organic
compounds. For most alkoxy radicals, reaction with O2 is the primary loss mechanism; …
compounds. For most alkoxy radicals, reaction with O2 is the primary loss mechanism; …
Effect of ammonia and formic acid on the CH 3 O+ O 2 reaction: a quantum chemical investigation
In the present work, the catalytic effect of ammonia and formic acid on the CH3O˙+ O2
reaction has been investigated employing the MN15L density functional. The investigations …
reaction has been investigated employing the MN15L density functional. The investigations …
Role of post-CCSD (T) corrections in predicting the energetics and kinetics of the OH˙+ O 3 reaction
The present work investigates the OH˙+ O3 reaction by means of chemical kinetics and
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
Oxidation of HOSO˙ by Cl˙: a new source of SO 2 in the atmosphere?
In the present work, we have studied the formation of SO2 in the atmosphere from the
oxidation of HOSO˙ by Cl˙ at the CCSD (T)/aug-cc-pV (+ d) TZ//MP2/aug-cc-pV (+ d) TZ level …
oxidation of HOSO˙ by Cl˙ at the CCSD (T)/aug-cc-pV (+ d) TZ//MP2/aug-cc-pV (+ d) TZ level …
Oxidation of HOSO by NH2: A new path for the formation of an acid rain precursor
In the present investigation, we have studied the possibility of the formation of SO 2 from the
oxidation of HOSO radical dot by NH radical dot 2 employing CCSD (T)/aug-cc …
oxidation of HOSO radical dot by NH radical dot 2 employing CCSD (T)/aug-cc …
Influence of water on the CH 3 O+ O 2→ CH 2 O+ HO 2 reaction
Electronic structure calculations employing density functional theory have been used to
study the effect of a single water molecule on the CH3O˙+ O2→ CH2O+ HO2˙ reaction. The …
study the effect of a single water molecule on the CH3O˙+ O2→ CH2O+ HO2˙ reaction. The …
Kinetic instability of sulfurous acid in the presence of ammonia and formic acid
In the present work, we have studied the effect of ammonia and formic acid on the kinetic
stability of sulfurous acid using high level ab initio calculations. Our investigation reveals that …
stability of sulfurous acid using high level ab initio calculations. Our investigation reveals that …
Effect of water on the oxidation of CO by a Criegee intermediate
The present work employs the CCSD (T)/CBS//M06-2X/aug-cc-pVTZ level of theory to
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …