Can Ozone Dissociate at the Surface of Water (Water Droplet and Ice) without Light?
Ozone is a major source of OH radicals in the troposphere. It is well-known that
photodissociation of ozone is key for the conversion of ozone into OH radicals. In the present …
photodissociation of ozone is key for the conversion of ozone into OH radicals. In the present …
Dissociation of H 2 O 2 on water surfaces (ice and water droplets)
OH radicals are an important constituent of the atmosphere. Therefore, all reactions that act
as a source of OH radicals are important. It is known that photo-dissociation of H2O2 is an …
as a source of OH radicals are important. It is known that photo-dissociation of H2O2 is an …
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 …
Nitrous Acid (HONO) Dissociation on the Water and Ice Surface: An Ab Initio Molecular Dynamics Study
In the atmosphere, the photodissociation of HONO is a significant source of OH radicals after
ozone. In the present study, using Born–Oppenheimer molecular dynamics, we showed that …
ozone. In the present study, using Born–Oppenheimer molecular dynamics, we showed that …
How the two-center three-electron hemibond affect the inversion barrier of NH in X-NH complex (X = F, Cl and Br)
In the present work, we have investigated the two-center three-electron (2c–3e) bond in X–
NH 3 (X= F, Cl and Br) complex using quantum chemical calculations. It was found that …
NH 3 (X= F, Cl and Br) complex using quantum chemical calculations. It was found that …
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 …
Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)
In the present work, we have studied the effect of N 2 O in the atmosphere as a catalyst for
the oxidation of CO by Criegee intermediate (CH 2 OO) by kinetics and quantum chemical …
the oxidation of CO by Criegee intermediate (CH 2 OO) by kinetics and quantum chemical …