==Introduction of Haber-Bosch process==
Haber-Bosch process is a reaction that commonly used in industry to make ammonia by Nitrogen gas and Hydrogen gas. K2O, CaO, SiO2, and Al2O3 are usually used as catalyst to speed up the reaction. The reaction equation is as shown below
N2 + 3 H2 → 2 NH3
[[File:Habor process.PNG|250px|centre|thumb|A brief image describing how Haber-Bosch process work in industry.]]<ref name="Haber process" />
==NH3==
===Information about NH3 molecular===
[[File:Mc2916 NH3 image.png|250px|centre|thumb|A Gaussview image of an optimised NH3 molecule.]]
NH3 optimisation
{| class="wikitable" border="1"
|+ NH3 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-56.55776873
|-
| Point Group || C3V
|}

The bond length of NH3=101.2
Bond angle of NH3=106.7
<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
Predicted change in Energy=-5.986295D-10

</pre>

<jmol><jmolApplet>
<title>NH3 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:CMQ NH3 OPTF POP.LOG| here]]

===vibration of NH3===
[[File:Capture.PNG]]
{|
|+ The vibrations of NH3
|-
|[[File:mode1.PNG|250px|thumb|mode1]] ||[[File:mode2.PNG|250px|thumb|mode2]] ||[[File:mode3.PNG|250px|thumb|mode3]]
|-
|[[File:mode4.PNG|250px|thumb|mode4]]
|[[File:mode5CMQ.PNG|250px|thumb|mode5]]
|[[File:mode6CMQ.PNG|250px|thumb|mode6]]
|}
For NH3 molecule, 6 vibration modes are expected. In these 6 modes, mode1, mode2 and mode3 are banding vibrations while the rest 3 modes are stretching vibrations. Some modes have the special features, mode4 is highly symmetric, and mode1 is know as umbrella mode. Furthermore, some modes show similar energy levels, mode2 and mode3 are degenerate, mode5 and mode6 are degenerate. Four different energies are obtained from the vibration modes, therefore four bands are expected to be seen. However, in experiment only 3 peaks are observed in the spectra. The reason for this observation is due to only vibration that contains dipole can be detected. Among the four vibrations, mode4 doesn't have the dipole, then the peak is not shown on the spectra.
[[File:Ammonia spectra.png|thumb|450px|center|expenriment gaseous ammonia spectra ]]<ref name="ammonia" />

===charge distribution of NH3===
[[File:NH3distributionCMQ.PNG|250px|centre|thumb|the charege distribution of NH3 molecule.]]
The charge of N is expected to be negative due to its high electronegativity, and H is expected to be positive dur to its low electronegativity.

==N2==
===Information about N2 molecular===
[[File:CMQ N2.png|250px|thumb|centre|A Gaussview image of an optimised N2 molecule.]]
{| class="wikitable" border="1"
|+ N2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-109.52412868
|-
| Point Group || D*H
|}
The bond length of N2=1.10
Bond angle of NH3=180
<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 0.000000 0.001200 YES
Predicted change in Energy=-1.025171D-15

</pre>

<jmol><jmolApplet>
<title>H2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ N2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:Media:CMQ N2 OPTF POP.LOG| here]]

===vibration of N2===
[[File:Vibration_N2_CMQ.PNG]]

==H2==
===Information about H2 molecular===
[[File:CMQ H2.png|250px|thumb|centre|A Gaussview image of an optimised H2 molecule.]]
{| class="wikitable" border="1"
|+ H2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-1.17853936
|-
| Point Group || D*H
|}
The bond length of N2=0.74
Bond angle of NH3=180
<pre>
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000039 0.000300 YES
Maximum Displacement 0.000052 0.001800 YES
RMS Displacement 0.000073 0.001200 YES
Predicted change in Energy=-2.025007D-09
</pre>

<jmol><jmolApplet>
<title>H2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ H2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:Media:CMQ H2 OPTF POP.LOG| here]]

===vibration of H2===
[[File:Vibration H2 CMQ.PNG]]

==Haber-Bosch reaction energy calculation ==
<pre>
E(NH3)=-56.55776873
2*E(NH3)=-113.11553746
E(N2)=-109.52412868
E(H2)=-1.17853936
3*E(H2)=-3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.0557907
Final ΔE is -0.06 KJ
</pre>
Since the result is negative, it is an exothermic reaction, the equilibrium is prefer to move to the right. In a conclusion, it is more stable in ammonia product.

==F2==
===Information about F2 molecular===
[[File:CMQ F2.png|250px|thumb|centre|A Gaussview image of an optimised F2 molecule.]]
{| class="wikitable" border="1"
|+ F2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-199.49825220
|-
| Point Group || D*H
|}
The bond length of N2=1.42
Bond angle of NH3=180
<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
Predicted change in Energy=-1.347176D-13
</pre>

<jmol><jmolApplet>
<title>F2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ F2 OPFT POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:Media:CMQ F2 OPTF POP.LOG| here]]

===vibration of F2===
[[File:Vibration1 F2 CMQ.PNG]]

===Charge distribution of F2===
[[File:CMQ charge F2.PNG|250px|center|thumb]]
The charges on both F atom are zero due to they have the same electronegativity.
===Molecular orbitals of F2===
{|
|+ Molecular orbitals of F2
|-
|[[File:MO1 F2.PNG|250px]] || [[File:MO2 F2.PNG|250px]] || [[File:MO3 F2.PNG|250px]]
|-
|[[File:MO4 F2.PNG|250px]]
|[[File:MO5 F2.PNG|250px]]
|
|}

==References==
<references>
<ref name="ammonia">''COBLENTZ SOCIETY Collection''. http://webbook.nist.gov/cgi/cbook.cgi?ID=C7664417&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC </ref>
</references>
<ref name="Haber process">''Chemguide'' http://www.chemguide.co.uk/physical/equilibria/haber.html</ref>
</references>

2017-03-17T12:21:13Z

Mc2916:

==NH3==
===Information about NH3 molecular===
[[File:Mc2916 NH3 image.png|250px|thumb|A Gaussview image of an optimised NH3 molecule.]]
NH3 optimisation
{| class="wikitable" border="1"
|+ NH3 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-56.55776873
|-
| Point Group || C3V
|}

The bond length of NH3=101.2
Bond angle of NH3=106.7
<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
Predicted change in Energy=-5.986295D-10

</pre>

<jmol><jmolApplet>
<title>NH3 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:CMQ NH3 OPTF POP.LOG|

===vibration of NH3===
[[File:Capture.PNG]]
{|
|+ The vibrations of NH3
|-
|[[File:mode1.PNG|250px|thumb|mode1]] ||[[File:mode2.PNG|250px|thumb|mode2]] ||[[File:mode3.PNG|250px|thumb|mode3]]
|-
|[[File:mode4.PNG|250px|thumb|mode4]]
|[[File:mode5CMQ.PNG|250px|thumb|mode5]]
|[[File:mode6CMQ.PNG|250px|thumb|mode6]]
|}
For NH3 molecule, 6 vibration modes are expected. In these 6 modes, mode1, mode2 and mode3 are banding vibrations. The rest 3 modes are stretching vibrations. mode4 is highly symmetric. mode1 is know as umbrella modemodesmode2 and mode3 are degenerate, mode5 and mode6 are degenerate.
Four different energies are obtained from the vibration modes, therefore four bands are expected to be seen.

===charge distribution of NH3===
[[File:NH3distributionCMQ.PNG|250px|thumb|the charege distribution of NH3 molecule.]]
The charge of N is expected to be negative due to its high electronegativity, and H is expected to be positive dur to its low electronegativity.

==N2==
===Information about N2 molecular===
[[File:CMQ N2.png|250px|thumb|A Gaussview image of an optimised N2 molecule.]]
{| class="wikitable" border="1"
|+ N2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-109.52412868
|-
| Point Group || D*H
|}
The bond length of N2=1.10
Bond angle of NH3=180
<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 0.000000 0.001200 YES
Predicted change in Energy=-1.025171D-15

</pre>

<jmol><jmolApplet>
<title>H2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ N2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:CMQ N2 OPTF POP.LOG|

===vibration of N2===
[[File:Vibration_N2_CMQ.PNG]]

==H2==
===Information about H2 molecular===
[[File:CMQ H2.png|250px|thumb|A Gaussview image of an optimised H2 molecule.]]
{| class="wikitable" border="1"
|+ H2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-1.17853936
|-
| Point Group || D*H
|}
The bond length of N2=0.74
Bond angle of NH3=180
<pre>
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000039 0.000300 YES
Maximum Displacement 0.000052 0.001800 YES
RMS Displacement 0.000073 0.001200 YES
Predicted change in Energy=-2.025007D-09
</pre>

<jmol><jmolApplet>
<title>H2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ H2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:CMQ H2 OPTF POP.LOG|

===vibration of H2===
[[File:Vibration H2 CMQ.PNG]]

==calculation of energy==
<pre>
E(NH3)=-56.55776873
2*E(NH3)=-113.11553746
E(N2)=-109.52412868
E(H2)=-1.17853936
3*E(H2)=-3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.557907
</pre>
Since the result is negative, it is an exothermic reaction, the equilibrium is prefer to move to the right. In a conclusion, it is more stable in ammonia product.

==F2==
===Information about F2 molecular===
[[File:CMQ F2.png|250px|thumb|A Gaussview image of an optimised F2 molecule.]]
{| class="wikitable" border="1"
|+ F2 optimisation
| Calculation Method|| RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
|E(RB3LYP)||-199.49825220
|-
| Point Group || D*H
|}
The bond length of N2=1.42
Bond angle of NH3=180
<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
Predicted change in Energy=-1.347176D-13
</pre>

<jmol><jmolApplet>
<title>F2 after optimisation</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CMQ F2 OPFT POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:CMQ F2 OPFT POP.LOG|

===vibration of F2===
[[File:Vibration F2 CMQ.PNG]]

===Charge distribution of F2===
[[File:CMQ charge F2.PNG|250px|center|thumb]]
The charges on both F atom are zero due to they have the same electronegativity.