Collisional ‘heating’ of molecular rotations by positron impact: a computational analysis of the quantum dynamics

Literature Information

Publication Date 2004-10-27
DOI 10.1039/B411035H
Impact Factor 3.676
Authors

J. A. Sabin del Valle, F. A. Gianturco


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Abstract

Low-energy collisional excitation of rotational levels by impact with slow positron beams is considered by carrying out a space-frame (SF) dynamical calculation at energies well below the positronium formation threshold. The close-coupled quantum equations are solved exactly, using a recently developed modified variable phase approximation (MVPA) and the interaction forces include static interaction exactly and a local, DFT modelling of correlation–polarisation effects. The results are employed to obtain heating and quenching efficiency coefficients for a series of linear molecules in the gas phase and at low collision energies.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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