Vibrational spectra and electron detachment energy of the anionic water hexamer

Abstract

The adiabatic electron detachment energy, which explains the stability of the anionic water hexamer is reported employing ab initio calculations. The stability can be correlated to the intense peak observed in the photo-electron-detachment spectra. The previously predicted pyramid structure reproduces the important characteristics of the experimental O-H vibrational spectra. The lowest energy structures for each representative conformer are reported. The most stable conformer among the anionic clusters is the pyramid structure. The most stable conformer among the neutral clusters is the Cage structure.