Theoretical Studies on Size Selected Solvated Clusters: Understanding Towards Certain Macroscopic Properties
Small size molecular systems encapsulated in solvent clusters of different size are considered as model system for studying the influence of solvation on various fundamental molecular properties and processes. We will talk on structure, stability, vibrational and photoelectron spectroscopic properties of molecules in different size solvent clusters. We will discuss on a new general relation derived for size dependent detachment energy of negatively charged finite size clusters based on a microscopic theory and its performance to predict bulk detachment energy. We will also compare conformational averaged IR spectra of size selected hydrated clusters with measured spectra.
In macroscopic description, a strong acid means an acid that ionizes fully in aqueous solution whereas a weak acid does not ionize completely in such an environment. Thus, the ability to transfer a proton to a water molecule is the key to the characteristic feature of an acid. In the context of microscopic description of strength of an acid, one may ask a fundamental question: how many water molecules are required to ionize an acid molecule? In this talk, we plan to quest for answers of such queries based on a few case studies.