CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
CHAPTER 7<br />
Structure, Energetics and Spectra of CO 2 Embedded Anionic<br />
Clusters<br />
7.1. Introduction<br />
Up to chapter 6, discussions have been carried about microsolvation of various<br />
charged and neutral species in strongly polar solvent like water and less polar solvent like<br />
ammonia medium. To understand the microsolvation of solutes, studies have been carried<br />
out also in nonpolar medium like carbon dioxide and presented in this chapter. Small<br />
anionic clusters having negatively charged chromophore have considered as model<br />
systems for studying the influence of solvation on various fundamental molecular<br />
processes. 73-74 In this regard, iodine dimer radical anion (I •− 2 ) embedded in argon (Ar)<br />
and carbon dioxide (CO 2 ) cluster have been studied extensively by various researchers<br />
applying both experimental and theoretical techniques. 75-79 Photo induced dissociation<br />
and recombination dynamics of these clusters have been studied by femtosecond<br />
photoelectron spectroscopy, time-resolved absorption recovery experiments and<br />
molecular dynamics simulation. Molecular electronic structure theory has also been<br />
applied to study the geometry of the solvated monomer cluster, I •− 2 .CO 2 . 48 First principle<br />
based theoretical studies is interesting in such clusters for characterizing the specific<br />
interactions between solute I •− 2 and solvent CO 2 molecules as well as between two<br />
solvent CO 2 molecules. As CO 2 molecule is having centre of symmetry, vibrational IR<br />
107