Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface
文献情報
Martina Bittererová
The spectroscopy of O3() near the O(3P) + O2(3Σg−) threshold is investigated by means of quantum mechanical dynamics calculations (filter diagonalization with absorbing potential) on a global potential energy surface for the ground electronic state, 1A′(1A1), obtained from multi-reference configuration interaction calculations. Most of the highly excited bound states and even a substantial number of the resonance states can be clearly assigned. As a result, the resonance widths show a pronounced state specificity with the longest lifetime being of the order of 1 ns—three orders of magnitude below the prediction of transition state theory.
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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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