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Theoretical Approach of the Adsorption of Herbicide Amitrole on the Soil using DFT Method

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Figure

Fig. 1. Adsorption of Amitrole on Humic Substances
Fig. 2. Optimized geometrical structures of 3(ATA) and 5(ATA)
Table 2: Calculated structural parameters of 5(ATA): bond distances in Å and angles in °
Fig. 4. Schematic representation of the frontier orbitals for 3(ATA) and 5(ATA) in gaseous and water phases
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