第10週..作業
•Plot potential energy curve of H2 + H → H + H2 reaction.
step
1.Build an H3 molecule
2.scan this file
Results(potential energy scan of H2 + H → H + H2 reaction)
SC1=R(H2-H3，SC2=R(H1-H2)
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
- Theorical AE value:Computational Chemistry Comparison and Benchmark DataBas
