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Structural, spectroscopic and thermodynamic aspects of azide–water clusters: an approach using a conjugated prescription of stochastic and quantum chemical methods
P NASKAR, R ROY, S TALUKDER, P CHAUDHURY
Published in Taylor and Francis Ltd.
2018
Volume: 116
   
Issue: 17
Pages: 2172 - 2186
Abstract
In this work, we have used the stochastic search strategy of adaptive mutation simulated annealing (AMSA) as the search tool to explore quantum chemical potential energy to find structures for (Formula presented.) clusters for n up to 8. The evaluated structures are then further refined at higher levels of theories to get more accurate values of IR frequencies, interaction energy (IE), solvation energy (SE) and vertical detachment energy (VDE). The variations of IE, SE and VDE are also observed and critically discussed to understand the observed trends and their correspondence with experimental findings. In a real experimental scenario, where finite temperature is present, any obtained property will be dictated by contribution from local isomers along with the global one. Keeping this important fact in mind, we have investigated conformational populations of different isomers for the atmospherically relevant temperature range between 200 K and 300 K. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.
About the journal
JournalData powered by TypesetMolecular Physics
PublisherData powered by TypesetTaylor and Francis Ltd.
ISSN0026-8976