Quasiclassical trajectory calculations of collisional energy transfer: the methyl internal rotor in ethane

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Publication Date
DOI 10.1039/A902118C
Impact Factor 3.676
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Abstract

Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited ethane in neon bath gas are reported. The presence of the torsional mode about the C–C bond significantly enhances energy transfer. In the first collision, V→R, torsion energy flow is observed. Evidence from this and other work indicates that V, torsion→torsion, T energy flow will occur in subsequent collisions, in which the torsional mode acts as a "‘gateway’' for collisional energy transfer. This torsional effect explains why toluene has much larger experimental collision energy transfer values than benzene. Future calculations involving alkanes and other flexible molecules must include torsional potential terms to obtain the correct qualitative and quantitative behaviour.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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