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. 2014 Feb 11;1(1):011301. doi: 10.1063/1.4865234

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© 2014 Author(s).

2329-7778/2014/1(1)/011301/32

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FIG. 11. — (a) Potential energy surface of I₂ in CCl₄. Low-lying electronic states (X, A/A′, B and ¹π_u) of I₂. The states A and A′ are closely spaced and can be viewed as a single electronic state A/A′. The processes α and β represent geminate recombination of two I atoms in the X and A/A′ states, respectively. The process γ represents nongeminate recombination through the solvent. Schematic snapshots of solute-solvent configuration at representative stages are depicted. (b) MD snapshot of I₂ in CCl₄. Purple sphere is iodine atom, grey rod is carbon atom, and green is chloride atom. (c) MD snapshot of I₂ in cyclohexane. Purple sphere is iodine atom, and grey rod is carbon atom.