Quantum isotopic effects and reaction mechanisms: the Li+HF reaction
文献情報
Antonio Laganà, Alessandro Bolloni, Stefano Crocchianti
Zero total angular momentum exact quantum probabilities for Li atoms reacting with HF and its isotopic variants were calculated at total energy values ranging from threshold up to 0.6 eV. In this way it has been possible to estimate product distributions as well as the dependence of the reactive probability upon orientation and rotational excitation of reactants. Computed values are compared with quantities obtained from the experiment. To estimate the reactive cross section from zero total angular momentum probabilities the J-shifting model was adopted.
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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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