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HCl's highest occupied molecular orbital in its ground state is shown below.
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HCl's lowest unoccupied molecular orbital which would be filled first when excited is shown below.
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The electrostatic potential and partial atomic charges are shown below.
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For more visual representations, the HCl Molecular Orbital Diagrams can be viewed.
HCl Vibrational Energies were also calculated.
Dipole Moments
This molecule was run through multiple steps molecular orbital calculations, these data sets were first compared at these different levels of theory by measuring dipole moments.
Physical measurements = 1.05
debyes
AM1 = 1.3840 debyes
6-21G = 1.9047 debyes
6-31G = 1.9028 debyes
DZV = 1.9158 debyes
For these calculations, the first
level of MO calculations AM1 gives he closest to reference
results, the next three levels all giving near the same
reading =/- 0.011
Improving Dipole Moments
These calculations were further
improved by diffusing the elections on the S shell by changing
the number of D Heavy, F Heavy, and Light Polarization
functions respectively.
Physical measurements = 1.05 debyes
AM1 does not allow for this change in diffusing.
6-21G (1,0,1) = 1.4903 debyes
6-21G (3,0,3) = 1.1765 debyes6-31G (1,1,1) = 1.4852 debyes
6-31G (3,1,3) = 1.1701 debyes
DZV (1,1,1) = 1.4835 debyes
DZV (1,1,2) = 1.3785 debyes
DZV (2,1,2) = 1.2586 debyes
DZV (3,1,3) = 1.1534 debyes
The higher the number of polarization functions, the lower the calculated energy. This is done from the polarization allowing the molecule to allow it's electrons to move around more freely. From this, the furthest level of calculations with the highest amount of polarization functions gives the closest to reference results for dipole moment.
Potential Energy surface versus Bond length was also calculated.
This energy being lowest at 0 nm for all levels of calculation theory. 6-31G calculations giving the lowest energy of the three. this energy is quickly rising when bond lengths are below 0, and quickly rising but plateauing when going above 0.