Carbon Monoxide
Below is the data and results from the procedure described previously.
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ACTIVATE 3D Above is the optimized geometry.
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From the higher levels of theory, this is the
optimized geometry of carbon monoxide. As previously predicted, the
geometry is linear. The vibrational frequency is 2265.28 wavenumbers.
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Above is the HOMO of CO.
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With the oxygen atom having eight electrons and the
carbon holding six, the total amount of molecular orbitals holding
electrons is seven. To the left is the seventh orbital (HOMO) and its
configuration. The color change depicts the change in sign of the
orbitals.
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Above is the LUMO for CO.
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With carbon monoxide holding seven orbitals with
electrons, the eighth orbital is considered the LUMO due to no electrons
occupying the orbital. To the right is the configuration of the
LUMO.
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Pictured is the electrostatic potential of the atoms. |
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The figure to the left shows the electrostatic
potential of each of the atoms in the molecule.The red shading
symbolizes that there is a high electron density while the blue shows a
low density. With oxygen being more electronegative, this result was
predicted with more electrons being drawn to the oxygen side of the
molecule.
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The partial atomic charges are shown above. |
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Partial atomic charges are similar to the electrostatic
potential with showing that the more electronegative atom in the
molecule will draw more electrons to it making it have a more partial
negative charge. In this case, oxygen is more negative while carbon is
partially positive.
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This is the valence energy level diagram along with the orbital configuration for each. NB: This was not provided in the directory with the website. Dr. G had to dig around on the computer hard drive.
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The graph above represents the potential
energy of bond stretching at different levels of theory. At higher
levels of theory the potential is fine-tuned to where the energy would
be predicted as represented by the variational theory.
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Table of Dipole Moments at Different Basis Sets
Basis Set
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Dipole Moment (D)
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111
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0.191334
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313
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0.150437
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202
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0.125074
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Based on template by A.
Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
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...adding Optimized_goemetry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
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file:/Users/student/Desktop/AG and C/Main Directory (AGCF)/CO/CO_DZV.log
to
/Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'/CO_DZV.log
...adding Optimized_goemetry.spt
...jmolApplet1
...adding HOMO.png
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...adding LUMO.spt
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...adding Partial_atomic_charges.spt