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An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(-)(H2O): N clusters using a conjunction of stochastic and quantum chemical methods
Published in Royal Society of Chemistry
Volume: 18
Issue: 24
Pages: 16245 - 16257
In this work we obtained global as well as local structures of Br2(-)(H2O)n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [i.e. global] or more than one [i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed. © 2016 the Owner Societies.
About the journal
JournalData powered by TypesetPhysical Chemistry Chemical Physics
PublisherData powered by TypesetRoyal Society of Chemistry