Knowledge Bank

Calculations have been carried out in an attempt to study the vibrational stationary states of the water dimer, ($H2O)2$. Following a semi-empirical approach used to study the species $HF2$, $BrHCl-$, $H5O2+$ and others$\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}$, a potential energy surface is computed for a restricted set of internuclear coordinates of the $H2O\cdots HOH$ species. This potential function is then employed in the Schr\”{o}dinger equation to solve for the vibrational stationary states of the hydrogen bond, subject to an approximation for the separation of motion of the ``light and heavy” nuclei. Comparisons between calculated and observed properties (spectroscopic and structural) will be presented. This work was supported, in part, by the National Science Foundation.