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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The variation of the weighted average vertical detachment interaction energy with<br />
the size of the cluster is similar for all other hydrated clusters, X. nH 2 O (X= Cl 2 •− , Br 2 •− ,<br />
CO 3 •− , NO 3 − and CO 3 2− ).<br />
2.4. Conclusions<br />
Minimum energy structures of X. nH 2 O (X= Cl •− 2 , Br •− 2 & I •− 2 ) are calculated<br />
applying BHHLYP functional and minimum energy structures of X. nH 2 O (X=CO •− 3 ,<br />
NO − 3 & CO 2− 3 ) are optimized applying B3LYP functional with a triple split valence 6-<br />
311++G(d,p) basis function (I is treated by 6-311 basis set). It is observed that all the<br />
hydrated clusters are stabilized by double hydrogen bonding (DHB), single hydrogen<br />
bonding (SHB) as well as inter water hydrogen bonding (WHB). Hydrated cluster having<br />
cyclic water network units is the most stable conformer for each size of the cluster,<br />
except CO 2− 3 . nH 2 O, where structure with SHB and DHB interaction is the most<br />
preferred one for n