Ab initio studies of O… (H2O) n and O… (H2 O) n anionic molecular clusters, n ≤ 12.

An ab initio study of gaseous clusters of O Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. and O Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational methods and existing experimental data. We find that anionic O Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. (H₂O) _n and O Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. (H₂O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H₂O is due to normal hydrogen bonding. Although clustering up to 12 H₂O, we find that the O₂ and O₃ anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. and O speicies are thus accessible for further reactions. We consider the distributions of cluster sizes as function of altitude before finally, the thermodynamics of a few relevant cluster reactions are considered. [ABSTRACT FROM AUTHOR]