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Dinitrogen (N2)
The geometry optimization of 621G, 631G, and DZV are
shown below for diatomic molecule of nitrogen gas. There is no bond
angle because the molecule is at 180 degrees. The best optimization for bond length is
631G because using anything more precise would be an overestimation or
unnecessary for such a simple molecule. The best geometry optimization
was used to find the bond length and it was compared to the the
literature value of 1.0977 Angstroms2. The percent error is 1.612%.
This button displays the bond length for 621G optimization.
This button displays the bond length for the 631G
optimization. This also prove to be the best optimization for
Dinitrogen's bond length.
This button displays the bond length of DZV optimization.
This displays the highest occupied molecular orbital
in orbital 7. This was calculated by summing all the valence electrons
and dividing by 2.
This is the lowest unoccupied orbital in orbital 8. This is where electrons are found in excited states.
Dinitrogen displays no partial atomic charges because the charges are equal and opposite.
These buttons below the
characterization of the s and p bonding orbitals. Dinitrogen has a bond
order of 3, which represents a triple bond.
This displays the combination of the bonding s orbitals of the two nitrogen atoms.
This displays the anti-bonding s orbital combination with the addition of a node.
This diplays the bonding pi orbitals of nitrogen gas.
This displays the anti-bonding pi orbitals of nitrogen gas with the addition of a node.
Dinitrogen has no dipole moment because they are equally electronegative resulting in a net dipole of zero.
Graph of Potential Energy versus Bond Length and comparing different optimization techniques.
621G is represented in red, 631G is represented in
green, and DZV is represented in blue. As the level of optimization
theory increased, the potential energy decreased. According the
Hardtree-Fock SCF theory, the lowest potential energy is the most
optimized geometry; Therefore, DZV gave the lowest
potential energy than 621G and 631G.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Volumes/ZAC'S DRIVE/Spring 2015/Pchem Website Ryan and Larry/N2 page
adding JmolPopIn.js
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copying and unzipping jsmol.zip directory into /Volumes/ZAC'S DRIVE/Spring 2015/Pchem Website Ryan and Larry/N2 page
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file:/Volumes/ZAC'S DRIVE/Lab 2 QM Calculations /N2_612G_opt.log
to
/Volumes/ZAC'S DRIVE/Spring 2015/Pchem Website Ryan and Larry/N2 page/N2_612G_opt.log
...adding Bond_lenth_621G_N2.spt
...jmolApplet1
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file:/Volumes/ZAC'S DRIVE/Lab 2 QM Calculations /N2_631G_opt.log
to
/Volumes/ZAC'S DRIVE/Spring 2015/Pchem Website Ryan and Larry/N2 page/N2_631G_opt.log
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file:/Volumes/ZAC'S DRIVE/Lab 2 QM Calculations /N2_DZV_opt.log
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/Volumes/ZAC'S DRIVE/Spring 2015/Pchem Website Ryan and Larry/N2 page/N2_DZV_opt.log
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...adding P-anti_bonding_N2.spt
This will be the viewer
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