Chemical Physics Letters, Vol.523, 39-42, 2012
Theoretical study on microhydration of SeO42-: On the number of water molecules necessary to stabilize the dianion
Microhydration of SeO42-center dot nH(2)O (n = 1-5) clusters are reported at B3LYP/Aug-cc-pvtz level of theory. Lower size hydrated clusters are stabilized by only double-hydrogen-bonding arrangements and the most stable conformer for higher size cluster (n > 3) contains a cyclic water ring. It is observed that at least one water molecule is necessary to stabilize the dianion in the gas phase against spontaneous electron loss. The microscopic theory based expression provides a route to predict the instability of bare SeO42- and to obtain the VDE for a wide range of cluster sizes including the bulk from the knowledge of the same for a few stable hydrated clusters. (C) 2011 Elsevier B.V. All rights reserved.