Abinitio treatment of (H2O)2- and (H2O)6-
Literature Information
MP2 level investigations of (H2O)6- are reported which have been carried out to assign its vertical electron detachment (VDE) spectrum. Extended basis sets including a floating center are employed which yield an accuracy of a few 0.01 eV for the VDE of (H2O)2- and (H2O)3- used as test cases. Results for (H2O)6- differ considerably from previous treatments and lead to a new assignment of the VDE spectrum. It also turns out that (H2O)6- is probably adiabatically unstable since total energies are marginally higher than for the ground state of the neutral species in the most stable geometries.
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![1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetraethane structure 1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetraethane structure](https://static.chemtradehub.com/structs/97-/97-77-8-f3e4.webp)


