Direct ab initio MD study on the interaction of hydroperoxy radical (HOO) with water molecules
Literature Information
Hiroto Tachikawa, Shigeaki Abe
Structures and electronic states of the HOO radical interacting with water molecules, expressed by HOO(H2O)n (n = 1 and 2), have been investigated by means of a direct ab initio molecular dynamics (MD) method. From the static ab initio calculation of HOO–H2O complex, two types of HOO radical were found: i.e., the HOO radical acts as a hydrogen donor or acceptor in the complex (n = 1). The binding energies of former and latter complexes were calculated to be 8.7 and 3.3 kcal mol−1, respectively, at the QCISD/6-311++G(2d,2p) level. In the case of 1 : 2 complex HOO(H2O)2, a cyclic structure with a hydrogen donor of HOO was obtained as the stable form. Effects of zero point vibration on the structures and hyperfine coupling constants of the HOO radical were also investigated. The structures and electronic states of HOO(H2O)n (n = 1 and 2) were discussed on the basis of theoretical results.
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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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