Translational, rotational and vibrational energy partitioning in the sequential loss of carbon dimers from fullerenes
文献信息
The sequential thermal dissociation of up to five carbon dimers from neutral, singly and doubly charged C60 molecules is theoretically investigated in the framework of phase space theory. Using a semiclassical treatment of vibrations and rotations, we quantify the amount of kinetic energies released in the form of translation, rotation, and vibration under realistic experimental conditions. Our results reveal that translational and vibrational energies of the dimers are nearly equilibrated after a few emissions, whereas the rotational contribution lies far below equipartition. An approximate treatment in which dimers are rotationally and vibrationally frozen essentially leads to the same conclusions.
期刊推荐

Heteroatom Chemistry

Acta Metallurgica Sinica-English Letters

Critical Reviews in Solid State and Materials Sciences

Journal of Chemical Sciences

Cellulose

Medicinal Chemistry Research

Bioorganic & Medicinal Chemistry Letters

NDT & E International

Main Group Chemistry

Journal of Asian Natural Products Research
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来源期刊
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.




