Vishva Jeet Anand, Vivek Kumar, Amit Kumar, Pradeep Kumar
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引用次数: 0
Abstract
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 acid (HONO) by Criegee intermediate (CH 2 OO). The present work suggests that similar to the uncatalyzed path, water catalyzed reaction can also proceed via two paths, i.e., the oxygen atom transfer (OAT) and the hydrogen atom transfer (HAT) path. In addition, here also, the HAT path dominates over OAT path. Besides, our study suggests that the rate of the water catalyzed reaction of the Crigee intermediate and HONO can be more than an order of magnitude higher than the corresponding uncatalyzed reaction.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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