Oxidation of HOSO˙ by Cl˙: a new source of SO2 in the atmosphere?
文献信息
Amit Kumar, Subhasish Mallick, Pradeep Kumar
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 of theory. The present work reveals that the title reaction is a barrierless reaction that proceeds through a stable intermediate sulfurochloridous acid having a stabilization energy of ∼−56.5 kcal mol−1. The rate constant values within the temperature range of 213–400 K indicate that the rate of HOSO˙ + Cl˙ = SO2 + HCl reaction does not change much with the change in temperature. Besides, the reaction was also found to be insensitive towards pressure change. Interestingly, the relative rate of HOSO˙ + Cl˙ reaction with respect to HOSO˙ + OH˙ reaction indicates that HOSO˙ + Cl˙ is always much slower than HOSO˙ + OH˙ reaction, within the temperature range of 213–400 K.
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Physical Chemistry Chemical Physics

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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