CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
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clusters are helpful to investigate molecular level understanding about solute–solvent and<br />
solvent-solvent interactions. It also helps to understand how the properties of these<br />
solvated clusters evolve with the size and shape. Cluster study provides valuable insights<br />
into the structure and properties of the bulk as they are believed to resemble closely the<br />
solvation of solutes in the bulk phase. Recently, the study on microsolvation of neutral<br />
and charged chemical species has been a subject of intense research both from<br />
experimental and theoretical points of view. This is not only because of the strong<br />
dependency of the properties on size and geometry of the solvated clusters of these<br />
species, but also due to the development of sophisticated experimental and theoretical<br />
techniques. These experiments are based on supersonic expansion and nozzle beam<br />
technique to produce finite size hetero clusters consisting of both solute and solvent. A<br />
definite number of solvent molecules is added to encapsulate the solute by the bottom up<br />
approach. The hetero clusters are then monitored by various spectroscopic techniques<br />
(infrared, photoelectron spectroscopy etc). 7-10 Model potential based studies are reported<br />
to study microsolvation. 11-13 First principle based molecular structure calculations are<br />
also applied as one of the major theoretical techniques to study the microsolvation. 14-17<br />
Ab initio molecular dynamics (AIMD) simulations are also applied for microsolvation<br />
study. 18-19 At present, only a few attempts are made to study microhydration based on<br />
AIMD due to the high computational cost.<br />
1.2.2. Importance of the Cluster Study<br />
Water is an excellent solvent having hydrogen bonding network. Most biological<br />
processes are unthinkable without water. So water is known as the solvent of life. While<br />
4