Water heptamer withu an excess electron: Ab initio study

摘要

The electron-water heptamer is one of the "magic" numbers in the mass spectra of electron-water clustes, but up to now the structure of the electron-water heptamer is not known. Thus we have investigated a number of low-energy structures, and reort the lowest-energy structure using ab initio calculations. The relative energies, vertical electron-detachment energies, and OH vibrational frequencies of several lowest energy conformers are discussed. As in the case of e~-(H_2O)_6, the electron affinity for e~-(H_2O)_7 is predicted to be positive, which would explain the intense peak observed in the time-of-flight mass spectra.