Chaos in the classical mechanics of bound and quasi-bound HX–4He complexes with X = F, Cl, Br, CN
文献信息
Henar Hernández, J. C. Losada, R. M. Benito
The classical dynamics of weakly bound floppy van der Waals complexes have been extensively studied in the past except for the weakest of all, i.e., those involving He atoms. These complexes are of considerable current interest in light of recent experimental work focussed on the study of molecules trapped in small droplets of the quantum solvent 4He. Despite a number of quantum investigations, details on the dynamics of how quantum solvation occurs remain unclear. In this paper, the classical rotational dynamics of a series of van der Waals complexes, HX–4He with X = F, Cl, Br, CN, are studied. In all cases, the ground state dynamics are found to be almost entirely chaotic, in sharp contrast to other floppy complexes, such as HCl–Ar, for which chaos sets in only at relatively high energies. The consequences of this result for quantum solvation are discussed. We also investigate rotationally excited states with J = 1 which, except for HCN–4He, are actually resonances that decay by rotational pre-dissociation.
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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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