Electronic fluxes during large amplitude vibrations of single, double and triple bonds
Literature Information
Timm Bredtmann, Beate Paulus
We present a time-dependent quantum mechanical analysis of electronic fluxes during large amplitude vibrations of ethane, ethene and ethyne in the electronic ground state. We find that the number of electrons which participate in the concerted electron-nuclear vibrations decrease from ethane via ethene to ethyne. Different initial conditions and different sets of “observer planes” monitoring the electronic rearrangement are tested to demonstrate the robustness of the results. This counter-intuitive result is due to similar electron distributions of single, double and triple bonds along the carbon–carbon (CC)-axis at equal CC-distances.
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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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