Abstract

Conformers of water anionic pentamer cluster (H2O)5− have been reported here in using ab initio as well as density functional methods. Relative stabilities of these conformers obtained from inclusion of electron correlation at various levels indicate that they are very close in energies. The plots of singly occupied molecular orbital (SOMO) reveal that the excess electron exhibits stabilization selectively as either a surface state or an internal state. Vibrational frequencies of some of the conformers have also been reported at the MP2 level.

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