Infrared spectra and molecular dynamics simulations of trans-HONO isomer in an argon matrix
文献信息
Tadeusz Talik, Konstantin G. Tokhadze, Zofia Mielke
FTIR temperature dependence studies of the spectra of trans-HONO monomer trapped in an argon matrix are presented. The spectral studies show that doublets observed in the NO, N–O stretching, NOH bending and OH torsion regions and a triplet in the OH stretch region show reversible temperature dependence; one component of each doublet and two components of the triplet exhibit larger broadening with temperature than the other component in the same region. Molecular dynamics simulations of trans-HONO isomer in an argon matrix demonstrate the existence of two types of trapping cages. The molecule trapped in a one-atom substitutional cage has more freedom of reorientational motion than the molecule trapped in a two-atom cage. The bands showing a stronger temperature dependence are assigned to the molecule in a one-atom cage and the others to the molecule in a two-atom cage.
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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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