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PART II - The potential energy curve of H2. Coordinate Scan. 1. Setup a coordinate scan calculation in WebMO to calculate the potential energy curve

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PART II - The potential energy curve of H2. Coordinate Scan. 1. Setup a coordinate scan calculation in WebMO to calculate the potential energy curve of H2 as a function of H2 bond length. 2. Scan bond lengths of H2 between values: 0.6 A and 1.5 A in 10 steps. Calculate energies with theory: BBLYP method and 6-31G basis set. 3. Save image of the plot in png and read from the plot and from the coordinate scan the lowest energy for H2 molecule. 4. What does it represent? It represents the most stable distance(opmitized atomic bond) of H2 where the potential energy of bonds are the lowest whthin the bond distance of 0.6A and 1.5A. 5. What is the bond length of H2 with the lowest energy and how does this compare to the bond length and energy resulted from the quantum mechanical (B3LYP/6-3lG) geometry optimisation. See Section 3 and Table 1. Using the Scan Coordinates method, the lowest energy is -3084.548181 KJ/mol in bond length of 0.78A, it has a greater potential energy and greater bond length than geomerty optimization method

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