HYDROGEN BONDING IN THE WATER DIMER $(H_{2}O)_{2}$: A SEMIEMPIRICAL APPROACH

$^{1}$ G. J. Jiang and G. R. Anderson, J. Phys. Chem. 77, 1764 (1973); G. R. Anderson and G. J. Jiang, J, Phys, Chem. 77, 2560 (1973); and G. J. Jiang and G. R. Anderson, J. Chem. Phys. 60 (1974).Author Institution: Department of Chemistry, Bowdoin CollegeCalculations have been carried out in an attempt to study the vibrational stationary states of the water dimer, ($H_{2}O)_{2}$. Following a semi-empirical approach used to study the species $HF_{2}$, $BrHCl^{-}$, $H_{5}O_{2}^{+}$ and others$^{1}$, a potential energy surface is computed for a restricted set of internuclear coordinates of the $H_{2}O\cdots HOH$ 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