ChemWiki - User contributions [en]

Yukilamys010

2017-05-05T17:04:30Z

Ysl115:

== EXERCISE 1: H + H2 system ==
===Dynamics from the transition state region===
The transition structure is the maximum on the minimum energy path whereas the minimum is at the minimum point on the path. At a minimum and a transition structure, the total gradient of the potential energy surface is 0. On the potential energy surface diagram, the transition structure will be the saddle point which is the local maximum on the path which will have a negative value for the second derivative. Meanwhile, the minimum will be the local minimum on the path which has a positive value for the second derivative. The transition structure will be indicated by negative curvature whereas as the minimum has positive curvature.

===Locate the transition state===
[[File:po.PNG]]

At this value of r, the system will reach a transition structure which is the maximum point on the minimum energy path. The transition state position is when '''r1 =''' '''r2''' so it is expected that on the internuclear distances vs time plot will show that the distances of AB and BC will be the same in the time frame.And the distance AC will be double of that of AB or BC which is the sum of AB and BC.

===MEP and Dynamics===
[[File:MEshishi.PNG]]
[[File:dynamicsshuishui.PNG]]

MEP shows the direction of the reaction. For example, the reaction will be forming product if the trajectory of MEP is going towards the direction of the product. The reaction is not forming product if the trajectory is proceeding towards reactants. On MEP, it doesn't show the change in potential energy whereas it will be shown on dynamics plot.

===Reactive and unreactive trajectories ===
{| class="wikitable" border="1"
|+ Reactive and unreactive trajectories
! Surface Plot !! p1 !! p2 !! Reactive or unreactive trajectory? !! Description
|-
|[[File:1ni.PNG|256px]] || -1.25 || -2.5 || Reactive || Products are formed since the system can overcome the activation barrier.
|-
|[[File:2wo.PNG|256px]] || -1.50 || -2.0 || Unreactive|| The system don't have enough energy to overcome the activation barrier and the reactants stay as reactants after they reach the transition structure.
|-
|[[File:3ta.PNG|256px]] || -1.50 || -2.5 || Reactive || The system have enough translational and vibrational energy to overcome the barrier to proceed to the product channel to form products.
|-
|[[File:4nimen.PNG|256px]] || -2.50 || -5.0 || Unreactive || This is barrier re crossing as the system first had enough energy to pass through the barrier but at the end it bounce back to the reactant channel to reform reactants.
|-
|[[File:5women.PNG|256px]] || -2.50 || -5.2 || Reactive || This is also barrier re-crossing, but in this system, it has been able to have enough energy to rebounce at the reactants channel to proceed to product channel to form products.
|}

===Assumptions of Transition State Theory===
The transition state theory assumes that there is a quasi-equilibrium between reactants and transition state, and when it reaches the equilibrium, the system will form product. But as it is shown in the example above, this is not necessary the case as indicated in the 4th example that the system has passed through the activation barrier but it bounces back to the reactants channel to reproduce the reactants and the reaction wasn't successful.

== EXERCISE 2: F - H - H system ==
===Reaction of F and H2===
The reaction of F and H2 to form HF and H. The reaction will be exothermic, because the energy results from bond forming and breaking. In this reaction, H-H bond are being broken which needs to absorb energy and H-F bonds are being formed which will release energy. Since H-F is a stronger bond than H-H, thus energy will be given out which means this reaction is exothermic.
The reaction of HF and H to form F and H2. The reaction will be endothermic, because more energy are absorbed than that being released.

===Locate the transition state===
The transition position is when HF has a distance of 1.81 and HH has a distance of 0.745.
[[File:woahahah.PNG]]

===Activation Energy===
Activation energy (form HF and F)= 0.6kJ/mol
Activation energy (form F and H2 )=30.6 kJ/mol
===Reaction Dynamics===

===Transition State Position and Distribution of Energy===
The amount of translatinoal and virational energy will affect whether the reaction can be reactive or not.

Yukilamys010

2017-05-05T17:01:25Z

Ysl115:

File:Dynamicsshuishui.PNG

2017-05-05T16:49:42Z

Ysl115:

2017-05-05T16:44:06Z

Ysl115:

Yukilamys010

2017-05-05T16:43:34Z

Ysl115:

== EXERCISE 1: H + H2 system ==
===Dynamics from the transition state region===
The transition structure is the maximum on the minimum energy path whereas the minimum is at the minimum point on the path. At a minimum and a transition structure, the total gradient of the potential energy surface is 0. On the potential energy surface diagram, the transition structure will be the saddle point which is the local maximum on the path which will have a negative value for the second derivative. Meanwhile, the minimum will be the local minimum on the path which has a positive value for the second derivative. The transition structure will be indicated by negative curvature whereas as the minimum has positive curvature.

===Locate the transition state===
[[File:po.PNG]]

At this value of r, the system will reach a transition structure which is the maximum point on the minimum energy path. The transition state position is when '''r1 =''' '''r2''' so it is expected that on the internuclear distances vs time plot will show that the distances of AB and BC will be the same in the time frame.And the distance AC will be double of that of AB or BC which is the sum of AB and BC.

===MEP and Dynamics===
[[File:MEP.PNG]]
[[File:dynamics.PNG]]

MEP shows the direction of the reaction. For example, the reaction will be forming product if the trajectory of MEP is going towards the direction of the product. The reaction is not forming product if the trajectory is proceeding towards reactants. On MEP, it doesn't show the change in potential energy whereas it will be shown on dynamics plot.

===Reactive and unreactive trajectories ===
{| class="wikitable" border="1"
|+ Reactive and unreactive trajectories
! Surface Plot !! p1 !! p2 !! Reactive or unreactive trajectory? !! Description
|-
|[[File:1.PNG|256px]] || -1.25 || -2.5 || Reactive || Products are formed since the system can overcome the activation barrier.
|-
|[[File:2.PNG|256px]] || -1.50 || -2.0 || Unreactive|| The system don't have enough energy to overcome the activation barrier and the reactants stay as reactants after they reach the transition structure.
|-
|[[File:3.PNG|256px]] || -1.50 || -2.5 || Reactive || The system have enough translational and vibrational energy to overcome the barrier to proceed to the product channel to form products.
|-
|[[File:4.PNG|256px]] || -2.50 || -5.0 || Unreactive || This is barrier re crossing as the system first had enough energy to pass through the barrier but at the end it bounce back to the reactant channel to reform reactants.
|-
|[[File:5.PNG|256px]] || -2.50 || -5.2 || Reactive || This is also barrier re-crossing, but in this system, it has been able to have enough energy to rebounce at the reactants channel to proceed to product channel to form products.
|}

===Assumptions of Transition State Theory===
The transition state theory assumes that there is a quasi-equilibrium between reactants and transition state, and when it reaches the equilibrium, the system will form product. But as it is shown in the example above, this is not necessary the case as indicated in the 4th example that the system has passed through the activation barrier but it bounces back to the reactants channel to reproduce the reactants and the reaction wasn't successful.

== EXERCISE 2: F - H - H system ==
===Reaction of F and H2===
The reaction of F and H2 to form HF and H. The reaction will be exothermic, because the energy results from bond forming and breaking. In this reaction, H-H bond are being broken which needs to absorb energy and H-F bonds are being formed which will release energy. Since H-F is a stronger bond than H-H, thus energy will be given out which means this reaction is exothermic.
The reaction of HF and H to form F and H2. The reaction will be endothermic, because more energy are absorbed than that being released.

===Locate the transition state===

===Activation Energy===

===Reaction Dynamics===

===Transition State Position and Distribution of Energy===

[[File:Transition State Dynamics 2 ST3515.JPG]]

Yukilamys010

2017-05-05T16:40:25Z

Ysl115:

== EXERCISE 1: H + H2 system ==
===Dynamics from the transition state region===
The transition structure is the maximum on the minimum energy path whereas the minimum is at the minimum point on the path. At a minimum and a transition structure, the total gradient of the potential energy surface is 0. On the potential energy surface diagram, the transition structure will be the saddle point which is the local maximum on the path which will have a negative value for the second derivative. Meanwhile, the minimum will be the local minimum on the path which has a positive value for the second derivative. The transition structure will be indicated by negative curvature whereas as the minimum has positive curvature.

===Locate the transition state===
[[File:po.PNG]]

At this value of r, the system will reach a transition structure which is the maximum point on the minimum energy path. The transition state position is when '''r1 =''' '''r2''' so it is expected that on the internuclear distances vs time plot will show that the distances of AB and BC will be the same in the time frame.And the distance AC will be double of that of AB or BC which is the sum of AB and BC.

===MEP and Dynamics===
MEP shows the direction of the reaction. For example, the reaction will be forming product if the trajectory of MEP is going towards the direction of the product. The reaction is not forming product if the trajectory is proceeding towards reactants. On MEP, it doesn't show the change in potential energy whereas it will be shown on dynamics plot.

===Reactive and unreactive trajectories ===
{| class="wikitable" border="1"
|+ Reactive and unreactive trajectories
! Surface Plot !! p1 !! p2 !! Reactive or unreactive trajectory? !! Description
|-
|[[File:Reactive Trajectory 1 ST3515.JPG|256px]] || -1.25 || -2.5 || Reactive || Products are formed since the system can overcome the activation barrier.
|-
|[[File:Reactive Trajectory 2 ST3515.JPG|256px]] || -1.50 || -2.0 || Unreactive|| The system don't have enough energy to overcome the activation barrier and the reactants stay as reactants after they reach the transition structure.
|-
|[[File:Reactive Trajectory 3 ST3515.JPG|256px]] || -1.50 || -2.5 || Reactive || The system have enough translational and vibrational energy to overcome the barrier to proceed to the product channel to form products.
|-
|[[File:Reactive Trajectory 4 ST3515.JPG|256px]] || -2.50 || -5.0 || Unreactive || This is barrier re crossing as the system first had enough energy to pass through the barrier but at the end it bounce back to the reactant channel to reform reactants.
|-
|[[File:Reactive Trajectory 5 ST3515.JPG|256px]] || -2.50 || -5.2 || Reactive || This is also barrier re-crossing, but in this system, it has been able to have enough energy to rebounce at the reactants channel to proceed to product channel to form products.
|}

===Assumptions of Transition State Theory===
The transition state theory assumes that there is a quasi-equilibrium between reactants and transition state, and when it reaches the equilibrium, the system will form product. But as it is shown in the example above, this is not necessary the case as indicated in the 4th example that the system has passed through the activation barrier but it bounces back to the reactants channel to reproduce the reactants and the reaction wasn't successful.

== EXERCISE 2: F - H - H system ==
===Reaction of F and H2===
The reaction of F and H2 to form HF and H. The reaction will be exothermic, because the energy results from bond forming and breaking. In this reaction, H-H bond are being broken which needs to absorb energy and H-F bonds are being formed which will release energy. Since H-F is a stronger bond than H-H, thus energy will be given out which means this reaction is exothermic.
The reaction of HF and H to form F and H2. The reaction will be endothermic, because more energy are absorbed than that being released.

===Locate the transition state===

===Activation Energy===

===Reaction Dynamics===

===Transition State Position and Distribution of Energy===

[[File:Transition State Dynamics 2 ST3515.JPG]]

Yukilamys010

2017-05-05T16:38:47Z

Ysl115:

== EXERCISE 1: H + H2 system ==
===Dynamics from the transition state region===
The transition structure is the maximum on the minimum energy path whereas the minimum is at the minimum point on the path. At a minimum and a transition structure, the total gradient of the potential energy surface is 0. On the potential energy surface diagram, the transition structure will be the saddle point which is the local maximum on the path which will have a negative value for the second derivative. Meanwhile, the minimum will be the local minimum on the path which has a positive value for the second derivative. The transition structure will be indicated by negative curvature whereas as the minimum has positive curvature.

===Locate the transition state===
[[File:po.PNG]]
At this value of r, the system will reach a transition structure which is the maximum point on the minimum energy path. The transition state position is when '''r1 =''' '''r2''' so it is expected that on the internuclear distances vs time plot will show that the distances of AB and BC will be the same in the time frame.And the distance AC will be double of that of AB or BC which is the sum of AB and BC.

===MEP and Dynamics===
MEP shows the direction of the reaction. For example, the reaction will be forming product if the trajectory of MEP is going towards the direction of the product. The reaction is not forming product if the trajectory is proceeding towards reactants. On MEP, it doesn't show the change in potential energy whereas it will be shown on dynamics plot.

===Reactive and unreactive trajectories ===
{| class="wikitable" border="1"
|+ Reactive and unreactive trajectories
! Surface Plot !! p1 !! p2 !! Reactive or unreactive trajectory? !! Description
|-
|[[File:Reactive Trajectory 1 ST3515.JPG|256px]] || -1.25 || -2.5 || Reactive || Products are formed since the system can overcome the activation barrier.
|-
|[[File:Reactive Trajectory 2 ST3515.JPG|256px]] || -1.50 || -2.0 || Unreactive|| The system don't have enough energy to overcome the activation barrier and the reactants stay as reactants after they reach the transition structure.
|-
|[[File:Reactive Trajectory 3 ST3515.JPG|256px]] || -1.50 || -2.5 || Reactive || The system have enough translational and vibrational energy to overcome the barrier to proceed to the product channel to form products.
|-
|[[File:Reactive Trajectory 4 ST3515.JPG|256px]] || -2.50 || -5.0 || Unreactive || This is barrier re crossing as the system first had enough energy to pass through the barrier but at the end it bounce back to the reactant channel to reform reactants.
|-
|[[File:Reactive Trajectory 5 ST3515.JPG|256px]] || -2.50 || -5.2 || Reactive || This is also barrier re-crossing, but in this system, it has been able to have enough energy to rebounce at the reactants channel to proceed to product channel to form products.
|}

===Assumptions of Transition State Theory===
The transition state theory assumes that there is a quasi-equilibrium between reactants and transition state, and when it reaches the equilibrium, the system will form product. But as it is shown in the example above, this is not necessary the case as indicated in the 4th example that the system has passed through the activation barrier but it bounces back to the reactants channel to reproduce the reactants and the reaction wasn't successful.

== EXERCISE 2: F - H - H system ==
===Reaction of F and H2===
The reaction of F and H2 to form HF and H. The reaction will be exothermic, because the energy results from bond forming and breaking. In this reaction, H-H bond are being broken which needs to absorb energy and H-F bonds are being formed which will release energy. Since H-F is a stronger bond than H-H, thus energy will be given out which means this reaction is exothermic.
The reaction of HF and H to form F and H2. The reaction will be endothermic, because more energy are absorbed than that being released.

===Locate the transition state===

===Activation Energy===

===Reaction Dynamics===

===Transition State Position and Distribution of Energy===

[[File:Transition State Dynamics 2 ST3515.JPG]]

Yukilamys010

2017-05-05T16:37:27Z

Ysl115:

== EXERCISE 1: H + H2 system ==
===Dynamics from the transition state region===
The transition structure is the maximum on the minimum energy path whereas the minimum is at the minimum point on the path. At a minimum and a transition structure, the total gradient of the potential energy surface is 0. On the potential energy surface diagram, the transition structure will be the saddle point which is the local maximum on the path which will have a negative value for the second derivative. Meanwhile, the minimum will be the local minimum on the path which has a positive value for the second derivative. The transition structure will be indicated by negative curvature whereas as the minimum has positive curvature.

===Locate the transition state===
[[File:po.PNG]]
At this value of r, the system will reach a transition structure which is the maximum point on the minimum energy path. The transition state position is when '''r1 =''' '''r2''' so it is expected that on the internuclear distances vs time plot will show that the distances of AB and BC will be the same in the time frame.And the distance AC will be double of that of AB or BC which is the sum of AB and BC.

===MEP and Dynamics===
MEP shows the direction of the reaction. For example, the reaction will be forming product if the trajectory of MEP is going towards the direction of the product. The reaction is not forming product if the trajectory is proceeding towards reactants. On MEP, it doesn't show the change in potential energy whereas it will be shown on dynamics plot.

===Reactive and unreactive trajectories ===
{| class="wikitable" border="1"
|+ Reactive and unreactive trajectories
! Surface Plot !! p1 !! p2 !! Reactive or unreactive trajectory? !! Description
|-
|[[File:Reactive Trajectory 1 ST3515.JPG|256px]] || -1.25 || -2.5 || Reactive || Products are formed since the system can overcome the activation barrier.
|-
|[[File:Reactive Trajectory 2 ST3515.JPG|256px]] || -1.50 || -2.0 || Unreactive|| The system don't have enough energy to overcome the activation barrier and the reactants stay as reactants after they reach the transition structure.
|-
|[[File:Reactive Trajectory 3 ST3515.JPG|256px]] || -1.50 || -2.5 || Reactive || The system have enough translational and vibrational energy to overcome the barrier to proceed to the product channel to form products.
|-
|[[File:Reactive Trajectory 4 ST3515.JPG|256px]] || -2.50 || -5.0 || Unreactive || This is barrier re crossing as the system first had enough energy to pass through the barrier but at the end it bounce back to the reactant channel to reform reactants.
|-
|[[File:Reactive Trajectory 5 ST3515.JPG|256px]] || -2.50 || -5.2 || Reactive || This is also barrier re-crossing, but in this system, it has been able to have enough energy to rebounce at the reactants channel to proceed to product channel to form products.
|}

===Assumptions of Transition State Theorʏ===
The transition state theory assumes that there is a quasi-equilibrium between reactants and transition state, and when it reaches the equilibrium, the system will form product. But as it is shown in the example above, this is not necessary the case as indicated in the 4th example that the system has passed through the activation barrier but it bounces back to the reactants channel to reproduce the reactants and the reaction wasn't successful.

== EXERCISE 2: F - H - H system ==
===Reaction of F and H2===
The reaction of F and H2 to form HF and H. The reaction will be exothermic, because the energy results from bond forming and breaking. In this reaction, H-H bond are being broken which needs to absorb energy and H-F bonds are being formed which will release energy. Since H-F is a stronger bond than H-H, thus energy will be given out which means this reaction is exothermic.
The reaction of HF and H to form F and H2. The reaction will be endothermic, because more energy are absorbed than that being released.

===Locate the transition state===

===Activation Energy===

===Reaction Dynamics===

===Transition State Position and Distribution of Energy===

[[File:Transition State Dynamics 2 ST3515.JPG]]

2017-05-04T14:58:10Z

Ysl115:

2016-03-04T14:13:13Z

Ysl115: /* Display Vibrations and atomic charges */

== Project molecule ==

=== NH3 ===

==== Summary of NH3 ====

{| class="wikitable" border="1"
|+ Summary of NH3
|-
|Molecule || NH3
|-
|Calculation Method || RB3LYP
|-
|Basic Set || 6-31G(d,p)
|-
|Final Energy E(RB3LYP) || -56.55776873 au
|-
|RMS Gradient || 0.00000485 au
|-
|Point Group || C3V
|}

==== Bond length and bond angle of NH3 ====

Optimized bond distance N-H =1.01798 Å. Optimized H-N-H bond angle =105.741 degrees.

==== Final set of force and displacement ====

<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

==== Optimization file of NH3 ====

The optimization file is linked to [[Media:yslNH3.LOG| here]]

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>yslNH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Display Vibrations and atomic charges ====

[[File: Ysldvcapture.PNG]]

6 modes are expected from 3N-6 rule.

Mode 2&3 and mode 5&6 are degenerate .

Mode 1&2&3 are 'bending' vibrations, mode 4&5&6 are 'bond stretch' vibrations.
Number 4 is the highly symmetric one because the point group doesn't change.

Mode 1 has the umbrella mode.

Two bands will be expected for ammonia in the spectrum. Because the infrared intensity of mode 4&5&6 are too small to be seen and mode 2&3 are degenerate therefore only two bands will be expected.

The charge on hydrogen is expected to be positive and the charge of nitrogen is expected to be negative because nitrogen is more electronegative than hydrogen. The charge on hydrogen is 0.375 and that on nitrogen is -1.125.

=== N2 ===

==== Summary of N2 ====

{| class="wikitable" border="1"
|+ Summary of N2
|-
|Molecule || N2
|-
|Calculation Method || RB3LYP
|-
|Basic Set || 6-31G(d,p)
|-
|Final Energy E(RB3LYP) || -109.52412868 au
|-
|RMS Gradient || 0.00000060 au
|-
|Point Group || Dinfh
|}

==== Bond length and bond angle ====

Optimized bond distance N≡N =1.10550, N2 is a linear molecule.

==== Final set of force and displacement ====

<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

==== Optimisation file of N2 ====

The optimization file is linked to [[Media:YSLN2OPTIMISATION.LOG| here]]

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>YSLN2OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Display vibration and atomic charges ====

[[File: yslN2capture.PNG]]

There is no change in the electronegativity in N2, therefore the charge is excepted to be zero.

=== H2 ===

==== Summary of H2 ====

{| class="wikitable" border="1"
|+ Summary of H2
|-
|Molecule || H2
|-
|Calculation Method || RB3LYP
|-
|Basic Set || 6-31G(d,p)
|-
|Final Energy E(RB3LYP) || -1.17853936 au
|-
|RMS Gradient || 0.00000017 au
|-
|Point Group || Dinfh
|}

==== Bond length and bond angle ====

Optimized bond distance H-H =0.74279, H2 is a linear molecule.

==== Final set of force and displacement ====

<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES

</pre>

==== Optimization file ====

The optimization file is linked to [[Media:YSLH2OPTIMISATION.LOG| here]]

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>YSLH2OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Display vibration and atomic charges ====

[[File: yslh2capture.PNG]]

There is no change in the electronegativity in H2, therefore the charge is excepted to be zero.

== Reaction energy ==

E(NH3)= -56.55776873 au

2*E(NH3)=-113.11553746 au

E(N2)=-109.52412868 au

E(H2)=-1.17853936 au

3*E(H2)=-3.53561808 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.05579146 au =-146.480478 kJ/mol

The ammonia product is more stable because energy is released during the process since the sign of the energy change is negative.

== Molecule of own choice ==

=== Cl2 ===

==== Summary of Cl2 ====

{| class="wikitable" border="1"
|+ Summary of Cl2
|-
|Molecule || Cl2
|-
|Calculation Method || RB3LYP
|-
|Basic Set || 6-31G(d,p)
|-
|Final Energy E(RB3LYP) || -920.34987886 au
|-
|RMS Gradient || 0.00002511 au
|-
|Point Group || Dinfh
|}

==== Bond length and bond angle of Cl2 ====

Optimized bond distance Cl-Cl =2.04174, Cl2 is linear.

==== Final set of force and displacement ====

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES
</pre>

==== Optimization file ====

The optimization file is linked to [[Media:YSLCL2OPTIMISATION.LOG| here]]

<jmol><jmolApplet>
<title>Cl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>YSLCL2OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Display vibration and atomic charges ====

[[File: yslcl2Capture.PNG]]

There is no difference in the electronegativity between Cl and Cl in Cl2, therefore the charge is excepted to be zero. Since Cl2 is a linear molecule, therefore 3N-5 mode i expected which means only one mode is expected. And there is no change in dipole moment which means no band will be expected in the spectrum.

==== Molecular orbitals of Cl2 ====

{| class="wikitable" border="1"
|+ Molecular orbitals of Cl2
|-
|[[File: yslcl211capture.PNG|350px]] MO#11 || This molecular orbital is formed from two 3s atomic orbitals overlapping giving an occupied bonding MO. This MO will form a sigma bond since the orbitals are on the same line with bond axis. This MO is low in energy.
|-
|[[File: yslcl213capture.PNG|350px]] MO#13 || This molecular orbital is formed from two 3pz atomic orbitals. This is an occupied bonding MO which will give rise to a sigma bond. This MO is in the HOMO/LUMO region.
|-
|[[File: yslcl214.PNG|350px]] MO#14 || This molecular orbital is formed from two 3px atomic orbitals. A pi bond will be formed from this occupied bonding MO. This MO is in the HOMO/LUMO region.
|-
|[[File: yslcl216capture.PNG|350px]] MO#16 || This is an occupied anti-bonding molecular orbital formed from two 3px atomic orbitals. A pi bond will be formed. This MO is in the HOMO/LUMO region.
|-
|[[File: yslcl218capture.PNG|350px]] MO#18 || This molecular orbital is formed from two 3pz atomic orbitals. This is an unoccupied anti-bonding MO which will form a sig. This is the LUMO since it is the unoccupied MO with the lowest energy.
|}