Gas phase acidity of water clusters
In the present work, we have estimated the gas-phase acidity of different water clusters,
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
OH+ HCl Reaction on the Surface of Ice: An Ab Initio Molecular Dynamics Study
We have investigated the OH+ HCl reaction on the surface of ice using Born–Oppenheimer
molecular dynamics (BOMD) simulation. The present work revealed that the OH+ HCl …
molecular dynamics (BOMD) simulation. The present work revealed that the OH+ HCl …
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 …
Gas‐Phase Formation of Sulfurous Acid (H2SO3) in the Atmosphere
T Berndt, EH Hoffmann, A Tilgner… - Angewandte …, 2024 - Wiley Online Library
Sulfurous acid (H2SO3) is known to be thermodynamically instable decomposing into SO2
and H2O. All attempts to detect this elusive acid in solution failed up to now. Reported …
and H2O. All attempts to detect this elusive acid in solution failed up to now. Reported …
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 …
Accurate determination of reaction energetics and kinetics of the HO 2˙+ O 3→ OH˙+ 2O 2 reaction
In the present work, we have studied the HO2˙+ O3→ HO˙+ 2O2 reaction using chemical
kinetics and quantum chemical calculations. We have employed the post-CCSD (T) method …
kinetics and quantum chemical calculations. We have employed the post-CCSD (T) method …
The effect of ammonia and formic acid on the oxidation of CO via a simple Criegee intermediate
In the present work, we have investigated the effect of catalysts (ammonia, formic acid,
ammonia dimer, and ammonia water complex) on the oxidation of CO via a simple Criegee …
ammonia dimer, and ammonia water complex) on the oxidation of CO via a simple Criegee …
Formic acid stability in different solvents by DFT calculations
R da Silva Alvim, A Esio Bresciani… - Journal of Molecular …, 2024 - Springer
Context New technologies have been developed toward the use of green energies. The
production of formic acid (FA) from carbon dioxide (CO 2) hydrogenation with H 2 is a …
production of formic acid (FA) from carbon dioxide (CO 2) hydrogenation with H 2 is a …
Oxidation of HOSO˙ by O 2 (3 Σ g−): a key reaction deciding the fate of HOSO˙ in the atmosphere
In the present work, we have studied the oxidation of HOSO˙ by O2 (3Σg−) employing
quantum chemical and kinetic calculations. The present work reveals that HOSO˙+ O2 …
quantum chemical and kinetic calculations. The present work reveals that HOSO˙+ O2 …
Bimolecular reaction of nitrous oxide (N2O) with hydroperoxy radical (HO2•): A computational study
In the present work, we have studied the reaction of N 2 O with the HO 2 radical, employing
kinetics and quantum chemical calculations. For quantum chemical calculations, we used …
kinetics and quantum chemical calculations. For quantum chemical calculations, we used …