Journal of Physical Chemistry A, Vol.116, No.29, 7694-7702, 2012
Exploring Water Binding Motifs to an Excess Electron via X-2(-)(H2O) [X = O, F]
X-2(-)(H2O) [X = O, F] is utilized to explore water binding Motifs to an excess electron via ab initio calculations at the MP4(SDQ)/aug-cc-pVDZ + diffs(2s2p,2s2p) level of theory. X-2(-)(H2O) can be regarded as a water molecule that binds to an excess electron, the distribution of which is gauged by X-2. By varying the interatomic distance of X-2, r(X1-X2), the distribution of the excess electron is altered, and the water binding motifs to the excess electron is then examined. Depending on r(X1-X2), both binding motifs of C-s and C-2v forms are found with a critical distance of similar to 1.37 angstrom and similar to 1.71 angstrom for O-2(-)(H2O) and F-2(-)(H2O), respectively. The energetic and geometrical features of O-2(-)(H2O) and F-2(-)(H2O) are compared In addition,various electronic properties of X-2(-)(H2O) are examined For both O-2(-)(H2O) and F-2(-)(H2O), the C-s binding Motif appears to prevail at a compact distribution of the excess election. However, when the electron is diffuse, characterized by the radius of gyration in the direction of the X-2 bond axis with a threshold of similar to 0.84 angstrom, the C-2v binding motif is formed