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Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study

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Abstract

The problem of studying structural transformation for going from one isomer to another through a transition state is one of considerable interest in chemistry. In this work, we would like to examine the efficiency of the replica exchange Monte Carlo strategy or parallel tempering to search potential energy surface describing the interaction between atoms in noble gas clusters. The systems chosen are both a pure noble gas cluster as well as those formed by two different noble gas entities. Location of minimal structures as well as transition state with the path connecting these three critical points has been carried out for different sizes. To understand the working principles of the parallel tempering method, distribution of structures found in different replicas has been analyzed and insights have been given as to how parallel tempering can be use effectively to handle this problem effectively.

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Funding

S.G. thanks University Grants Commission, New Delhi, India, for the award of a Senior Research Fellowship [Ref. No: 21/06/2015(i)EU-V] and P.N. sincerely acknowledges Council of Scientific & Industrial Research : Human Resource Development Group, New Delhi, India, for the award of a Senior Research Fellowship [ File No. : 09/028(0938)/2014-EMR-I ].

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Authors and Affiliations

  1. Department of Chemistry, University of Calcutta, 92 A P C Road, Kolkata, 700009, India

    Sankar Ghorai, Pulak Naskar & Pinaki Chaudhury

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  1. Sankar Ghorai
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  2. Pulak Naskar
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  3. Pinaki Chaudhury
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Correspondence to Sankar Ghorai.

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Ghorai, S., Naskar, P. & Chaudhury, P. Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study. Struct Chem 31, 1429–1439 (2020). https://doi.org/10.1007/s11224-019-01486-8

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