Abstract
Using self-consistent-field molecular orbital methods with inclusion of diffuse atomic orbitals in the basis set, the potential energy surfaces of H/sub 2/O and H/sub 2/O/sup -/ gas-phase monomers have been studied as the HOH bond angle varies from 30 to 180/sup 0/ and as one OH bond length is stretched from its equilibrium value by up to 0.3 A. The potential surface of H/sub 2/O/sup -/ was found to be very close to that of H/sub 2/O at all points studied. In particular, the H/sub 2/O/sup -/ surface showed no local minima other than the absolute minimum which occurs at the same geometry as the minimum of the H/sub 2/O surface. H/sub 2/O/sup -/ is calculated to be slightly stable with respect to vertical electron detachment at geometries with an HOH bond angle of less than about 95/sup 0/ or at any angle if one OH bond length is stretched sufficiently. However, the calculated binding energy of the excess electron is so small in the Franck-Condon region (a maximum of about 10/sup -4/ eV) that calcuations not invoking the Born-Oppenheimer approximation would be required to determine whether H/sub 2/O/sup -/ is truly a stable species.
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