第8週..作業

•Plot potential energy curve of H2 + H → H + H2 reaction.

step

1.Build an H3 molecule

2.scan this file

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Results(potential energy scan of  H2 + H → H + H2 reaction)

SC1=R(H2-H3，SC2=R(H1-H2)

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The reaction of H2 + H → H + H2 is easier to occur along the local minimum .

•Calculate the structures and atomization energies (AE) of AHn (A = H~Ne) with following method then compare with the experimental values

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  • Theorical AE value:Computational Chemistry Comparison and Benchmark DataBas

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