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Atomistic Simulations of Formation of Elementary Zr I Systems

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Figure

Figure 1: Reaction schematic for the decomposition of Zr2I6 into disproportionation (upper) and comproportionation (lower) components
Figure 2. Molecular orbital diagram of ZrI3-ZrI3 singlet system at eq + 6.0Å separation
Table 1. Energy change table for reactions 4-5.

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