Multireference perturbation study of ClF4+
文献信息
The potential energy surface of ClF4+ has been investigated using a multiconfiguration SCF reference second-order quasidegenerate perturbation theory (MC-QDPT) method with a cc-pVTZ basis set. It is shown that the D4h structure corresponds to a transition state, which connects two permutational isomers of the C4v structure, and the C4v structure also corresponds to a transition state, which connects two permutational isomers of the C2v global minimum, as for the Hartree–Fock surface characterised in previous work.
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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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