Pathways for HCl formation in HO+ClO reaction

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DOI 10.1039/A906613F
Impact Factor 3.676
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Abstract

The structure, energetics and the intrinsic reaction coordinate (IRC) pathways for the two crucial transition structures, TS3 and DA, leading to HCl formation on the singlet [H, Cl, O2] potential energy surface viz., min HCl+1O2 and HO2+Cl ———min HCl+1O2 channels have been investigated at differentlevels of sophistication. Of the two transition structures, the latter has been shown to be energetically low-lying compared to the former and the crucial difference between their structures has been identified as the angle of approach of the attacking chlorine atom. The reaction coordinate in both the reactions has been characterized as a complex mode involving a change in all internal coordinates.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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