Reactivity of weakly bounded clusters

Das, Vivek (2021) Reactivity of weakly bounded clusters. Masters thesis, Indian Institute of Science Education and Research Kolkata.

Text (MS Dissertation of Vivek Das (16MS094)) 16MS094_Thesis_file.pdf - Submitted Version Restricted to Repository staff only Download (925kB)

Abstract

The present report addresses the understanding of weak interactions between the molecules using various established methods such as density functional theory and coupled cluster method to �nd out the interaction energies. Our target molecule is water which we will polymerise to a certain level and check how the IR peak shifts. In the next part it would be a systematic study of reactivity of these complexes using the local descriptors and how symmetry can play an important role in predicting the reactivity trend.

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