A reaction mechanism for ozone dissociation and reaction with hydrogen at elevated temperature
Ozone is considered to be an effective combustion promotor and has the potential to be
applied to a variety of fuels. In this work, the reaction mechanism for thermal conversion of …
applied to a variety of fuels. In this work, the reaction mechanism for thermal conversion of …
Atmospheric chemistry of the self-reaction of HO 2 radicals: Stepwise mechanism versus one-step process in the presence of (H 2 O) n (n= 1–3) clusters
The effects of water on radical–radical reactions are of great importance for the elucidation
of the atmospheric oxidation process of free radicals. In the present work, the HO2+ HO2 …
of the atmospheric oxidation process of free radicals. In the present work, the HO2+ HO2 …
Reactions of electronically excited molecular nitrogen with H2 and H2O molecules: theoretical study
AV Pelevkin, AS Sharipov - Journal of Physics D: Applied Physics, 2018 - iopscience.iop.org
Comprehensive quantum chemical analysis with the usage of the second-order perturbation
multireference XMCQDPT2 approach was carried out to study the processes in the+ H 2 …
multireference XMCQDPT2 approach was carried out to study the processes in the+ H 2 …
Reaction of with and its implications for aerosol particle formation in the gas phase and at the air–water interface
R Wang, Y Cheng, S Chen, R Li, Y Hu… - Atmospheric …, 2024 - acp.copernicus.org
The reactions between SO 3 and atmospheric acids are indispensable in improving the
formation of aerosol particles. However, relative to those of SO 3 with organic acids, the …
formation of aerosol particles. However, relative to those of SO 3 with organic acids, the …
Effect of water and ammonia on the HO+ NH3→ NH2+ H2O reaction in troposphere: Competition between single and double hydrogen atom transfer pathways
T Zhang, K Zhai, Y Zhang, L Geng, Z Geng… - Computational and …, 2020 - Elsevier
A comprehensive investigation of the roles of H 2 O and NH 3 on the HO+ NH 3→ NH 2+ H 2
O reaction in the troposphere has been carried out by CCSD (T)-F12a/cc-pVDZ-F12//M06 …
O reaction in the troposphere has been carried out by CCSD (T)-F12a/cc-pVDZ-F12//M06 …
Effect of (H 2 O) n (n= 1 and 2) on HOCl+ Cl reaction
In the present work, we investigate the effect of water molecules (H2O and (H2O) 2) on
HOCl+ Cl˙→ ClO˙+ HCl (R1), and HOCl+ Cl˙→ OH˙+ Cl2 (R2) reactions using quantum …
HOCl+ Cl˙→ ClO˙+ HCl (R1), and HOCl+ Cl˙→ OH˙+ Cl2 (R2) reactions using quantum …
Water as a catalyst in the reaction of nitrous acid (HONO) and Criegee intermediate (CH 2 OO)
The present work employs CCSD (T)/CBS//M06-2X/aug-cc-pVTZ level of theory to
investigate the effect of a water monomer (WM) and dimer (WD) on the oxidation of nitrous …
investigate the effect of a water monomer (WM) and dimer (WD) on the oxidation of nitrous …
The HO4H → O3 + H2O reaction catalysed by acidic, neutral and basic catalysts in the troposphere
T Zhang, X Bi, M Wen, S Liu, G Chai, Z Zeng… - Molecular …, 2020 - Taylor & Francis
A detailed effects of catalyst X (X= H2O,(H2O) 2, NH3, NH3··· H2O, H2O··· NH3, HCOOH and
H2SO4) on the HO4H→ O3+ H2O reaction have been investigated by using quantum …
H2SO4) on the HO4H→ O3+ H2O reaction have been investigated by using quantum …
Catalytic effect of water, water dimer, HCOOH and H2SO4 on the isomerisation of HON(O)NNO2 to ON(OH)NNO2: a mechanism study
T Zhang, X Lan, M Wen, Y Zhang, R Wang… - Molecular …, 2018 - Taylor & Francis
In this article, we report a theoretical investigation on the role of several catalysts in the
isomerisation mechanisms of HON (O) NNO2 to ON (OH) NNO2 by theoretical method of …
isomerisation mechanisms of HON (O) NNO2 to ON (OH) NNO2 by theoretical method of …
Catalytic effect of (H 2 O) n (n= 1–3) on the HO 2+ NH 2→ NH 3+ 3 O 2 reaction under tropospheric conditions
T Zhang, K Wang, Z Qiao, Y Zhang, L Geng, R Wang… - RSC …, 2018 - pubs.rsc.org
The effects of (H2O) n (n= 1–3) clusters on the HO2+ NH2→ NH3+ 3O2 reaction have been
investigated by employing high-level quantum chemical calculations with M06-2X and …
investigated by employing high-level quantum chemical calculations with M06-2X and …