Dissociation of H 2 O 2 on water surfaces (ice and water droplets)

A Kumar, P Kumar - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
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 …

Nitrous Acid (HONO) Dissociation on the Water and Ice Surface: An Ab Initio Molecular Dynamics Study

A Kumar, VJ Anand, P Kumar - The Journal of Physical Chemistry …, 2024 - ACS Publications
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 …

How the two-center three-electron hemibond affect the inversion barrier of NH in X-NH complex (X = F, Cl and Br)

A Kumar, P Kumar - Journal of Chemical Sciences, 2024 - Springer
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 …