A study on (H 2O_ - 24 isomers was carried out using the Becke-3-parameter density functional theory and Lee-Yang-Parr correlation functional (B3LYP) and 6-311++G basis set. The vertical electron dissociation energies (VDE) of the isomers were found to be 1.353, 0.404 and 0.258 eV. It was observed that increasing the cluster size and the VDE values, the excess electron is expected to remain closer to the cluster. It was also found that the O-H stretch frequencies were shifted to smaller values when the VDE values were increased in the anionic cluster.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry