Carbon Disulfide
Below is the data and results from the procedure described previously.
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This figure depicts the optimized geometry.
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From the higher levels of theory, this is the
optimized geometry of carbon disulfide. As previously predicted, the
geometry is linear.
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Above is the configuration of the HOMO. |
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With each sulfur atom contributing 16 electrons and the
carbon holding six, the total amount of molecular orbitals holding
electrons is 19. To the left is the 19th orbital (HOMO) and its
configuration. The color change depicts the change in sign of the
orbitals.
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This is the LUMO. |
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With carbon disulfide holding 19 orbitals with
electrons, the 20th 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 here is the electrostatic potential for CS2.
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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 carbon being more electronegative, this result was
predicted with more electrons being drawn to the center of the
molecule, away from the sulfur atoms.
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This figure shows the partial atomic charges for each of the atoms.
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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, carbon is more negative while each of the sulfur atoms is
partially positive.
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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)/CS2'
adding JmolPopIn.js
...jmolApplet0
...adding Optimized_geometry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'
...copying
file:/Users/student/Desktop/AG and C/CS2/CS2_DZV.log
to
...compressing large data file to
/Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'/CS2_DZV.log.gz
/Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'/CS2_DZV.log.gz
...adding Optimized_geometry.spt
...jmolApplet1
...adding HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'
...adding HOMO.spt
...jmolApplet2
...adding LUMO.png
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...adding LUMO.spt
...jmolApplet3
...adding Electrostatic_potential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'
...adding Electrostatic_potential.spt
...jmolApplet4
...adding partial_atomic_charges.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CS2'
...adding partial_atomic_charges.spt