Role of the vibrational contribution in Coulomb explosion of dicationic neon gas clusters: a parallel tempering based study

Literature Information

Publication Date 2018-08-13
DOI 10.1039/C8CP03779E
Impact Factor 3.676
Authors

Sankar Ghorai, Pulak Naskar, Pinaki Chaudhury


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Abstract

The problem of Coulomb explosion in dicationic neon gas clusters has been investigated with special emphasis on the role of the vibrational contribution. The problem has been handled by describing the dicationic neon gas system with an adequate potential energy surface comprising dispersive interaction, Coulombic and polarizability containing terms. This potential energy surface, if explored for various sizes of the clusters, shows Coulombic explosion features below a certain threshold size. However this classical treatment fails to account for the correct threshold predicted from other studies including experiments. This signifies that quantum effects play an important role. With the incorporation of the vibrational contribution as the quantum effect, it is seen that reduction in the threshold value indeed occurs and the amount of decrease significantly varies with temperature. The whole study has been done using the stochastic search strategy or parallel tempering to explore the potential energy surface of the system. The stochastic strategy guarantees the achievement of a low energy solution as it is not stuck in local energy basins.

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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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