Global view of classical clusters: the hyperspherical approach to structure and dynamics
文献信息
Ersin Yurtsever
Hyperspherical and related approaches to the dynamics of few particles have been extensively exploited in nuclear, atomic and molecular physics in order to successfully deal with demanding quantum mechanical problems, such as few-nucleon structures and triatomic chemical reactions. In this work, we explore the use of these tools for the study of the structure and dynamics of atomic clusters, for which an ample phenomenology is being accumulated from a classical mechanics perspective. The invariants associated to the inertia tensor were examined for known absolute minimum energy structures of Lennard-Jones clusters up to a number of particles N = 150, while for N ⩽ 12 the structures of all relative minima were determined and studied in relationship with their symmetries. Morse clusters and a realistic interaction model for argon clusters were also briefly considered. In order to deal with cluster dynamics the concept of grand angular momentum is formulated in classical mechanics as a sum of external, deformation and internal (or kinematic) angular momenta. A similar decomposition, of prospective use for the analysis of molecular dynamics simulations, is proposed for the classical kinetic energy. The example of a classical trajectory analysis is given for the isomerization by pseudorotation of an N = 5 cluster.
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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.










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