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• W2335376789 endingPage "7702" @default.
• W2335376789 startingPage "7694" @default.
• W2335376789 abstract "X2–(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. X2–(H2O) can be regarded as a water molecule that binds to an excess electron, the distribution of which is gauged by X2. By varying the interatomic distance of X2, 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 Cs and C2v forms are found with a critical distance of ∼1.37 Å and ∼1.71 Å for O2–(H2O) and F2–(H2O), respectively. The energetic and geometrical features of O2–(H2O) and F2–(H2O) are compared. In addition, various electronic properties of X2–(H2O) are examined. For both O2–(H2O) and F2–(H2O), the Cs binding motif appears to prevail at a compact distribution of the excess electron. However, when the electron is diffuse, characterized by the radius of gyration in the direction of the X2 bond axis with a threshold of ∼0.84 Å, the C2v binding motif is formed." @default.
• W2335376789 created "2016-06-24" @default.
• W2335376789 creator A5033781241 @default.
• W2335376789 creator A5091641575 @default.
• W2335376789 date "2012-07-16" @default.
• W2335376789 modified "2023-09-24" @default.
• W2335376789 title "Exploring Water Binding Motifs to an Excess Electron via X2–(H2O) [X = O, F]" @default.
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• W2335376789 doi "https://doi.org/10.1021/jp3030232" @default.
• W2335376789 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22762788" @default.
• W2335376789 hasPublicationYear "2012" @default.
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