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The 3-21G basis set was used for
the optimized
geometry due to the fact that it gave the highest
correlation between the literature values of the
bond lenghts and dipole moments and the experimental
values calculated.
Calculated Bond Length : 0.937410 A
Literature Value: 0.9169 A
Calculated Dipole Moment: 2.173528Debye
Literature Value: 1.92 +- 0.2 Debye
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HF Electron Density
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HF Electrostatic
Potential
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HF HOMO Diagram
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Click on the image to see an
enlarged view of the graph
of energy verses bond length
It can be clearly seen from the graph that a larger
basis set leads to a lower potential energy curve.
In this graph the 6-311G basis set gives the lowest
potential energy curve.
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