Journal of Physical Chemistry B, Vol.104, No.32, 7619-7622, 2000
MSINDO study of water adsorption on the clean MgO(100) surface
The improved version MSINDO of the semiempirical SINDO formalism was used to study the water adsorption on the clean MgO(100) surface. The surface was simulated by a sufficiently large cluster. Several overlayer structures for the monolayer coverage of water were studied, and the most stable arrangement among them was determined.