Diatomic Molecule (F2).
Bond lengths for each basis set, along with
electrostatic potential, HOMO and LUMO molecular orbitals for F2.
Because F2 is a diatomic molecule, the bond angle is assumed to be 180
degrees for , due to the molecule being linear. A valence energy level
diagram from F2 is shown in
Figure 1.
The button F2 PM3 will appear in the box below. The button will show
the bond length given for PM3 optimizaton.
The button F2 AM1 will appear in the box below. The button will show
the bond length given for AM1 optimization.
The button F2 3-21G will appear in the box below. The button will show
the bond length given for 3-21G opimization.
The button F2 6-31G will appear in the box below. The button will show
the bond length given for 6-31G opimization.
The button F2 DZV will appear in the box below. The button will show
the bond length given for DZV opimization.
The button F2 DZV HOMO will appear in the box below. The button will
show the highest occupied molecular orbital for F2 which is the 9th
orbital.
The button F2 DZV LUMO will appear in the box below. The button will
show the lowest un-occupied molecular orbital for F2 which is the 10th
orbital.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics
adding JmolPopIn.js
...jmolApplet0
...adding F2_PM3_.png
...copying
./Jmol.js
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/Jmol.js
...copying
./JmolApplet.jar
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/JmolApplet.jar
...copying
file:/Users/students/Desktop/Chris and Becky/F2/F2_PM3_optimization_C&B.log
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/F2_PM3_optimization_C&B.log
...adding F2_PM3_.spt
...jmolApplet1
...adding F2_AM1.png
...copying
file:/Users/students/Desktop/Chris and Becky/F2/F2_AM1_optimzation_C&B.log
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/F2_AM1_optimzation_C&B.log
...adding F2_AM1.spt
...jmolApplet2
...adding F2_3-21G.png
...copying
file:/Users/students/Desktop/Chris and Becky/F2/F2_PM3_optimization321G_B&C.log
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/F2_PM3_optimization321G_B&C.log
...adding F2_3-21G.spt
...jmolApplet3
...adding F2_6-31G.png
...copying
file:/Users/students/Desktop/Chris and Becky/F2/F2_PM3_optimization631G_C&B.log
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/F2_PM3_optimization631G_C&B.log
...adding F2_6-31G.spt
...jmolApplet4
...adding F2_DZV.png
...copying
file:/Users/students/Desktop/Chris and Becky/F2/F2_PM3_optimizationDVZ_C&B.log
to
/Users/students/Desktop/Chris and Becky WebPage/F2/F2 J pics/F2_PM3_optimizationDVZ_C&B.log
...adding F2_DZV.spt
...jmolApplet5
...adding F2_DZV_HOMO.png
...adding F2_DZV_HOMO.spt
...jmolApplet6
...adding F2_DZV_LUMO.png
...adding F2_DZV_LUMO.spt
